# Name: PCDF01_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:04 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:04 2003 @MOLECULE PCDF01_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0422 0.8459 0.0000 C.ar 1 <1> -0.2270 2 C2_____ -1.7121 1.2373 0.0000 C.ar 1 <1> -0.0940 3 C3_____ -0.7301 0.2549 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -1.1125 -1.0839 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -2.4250 -1.4997 0.0000 C.ar 1 <1> -0.1680 6 C6_____ -3.3932 -0.5056 0.0000 C.ar 1 <1> -0.1980 7 C7_____ 0.7301 0.2549 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 1.7121 1.2373 0.0000 C.ar 1 <1> -0.0940 9 C9_____ 3.0422 0.8459 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3932 -0.5056 0.0000 C.ar 1 <1> -0.1980 11 C11____ 2.4250 -1.4997 0.0000 C.ar 1 <1> -0.1680 12 C12____ 1.1125 -1.0839 0.0000 C.ar 1 <1> 0.2990 13 O13____ 0.0000 -1.9092 0.0000 O.3 1 <1> -0.7730 14 H14____ -1.4487 2.2888 0.0000 H 1 <1> 0.2210 15 H15____ 1.4487 2.2888 0.0000 H 1 <1> 0.2210 16 H16____ 2.6784 -2.5537 0.0000 H 1 <1> 0.2360 17 H17____ -3.8230 1.5979 0.0000 H 1 <1> 0.2010 18 H18____ -2.6784 -2.5537 0.0000 H 1 <1> 0.2360 19 H19____ -4.4409 -0.7840 0.0000 H 1 <1> 0.2050 20 H20____ 3.8230 1.5978 0.0000 H 1 <1> 0.2010 21 H21____ 4.4409 -0.7840 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF01_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:04 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:04 2003 @MOLECULE PCDF01_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -4.2422 0.9959 0.0000 C.ar 1 <1> -0.2270 2 C2_____ -2.9121 1.3873 0.0000 C.ar 1 <1> -0.0940 3 C3_____ -1.9301 0.4049 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -2.3125 -0.9339 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -3.6250 -1.3497 0.0000 C.ar 1 <1> -0.1680 6 C6_____ -4.5932 -0.3556 0.0000 C.ar 1 <1> -0.1980 7 C7_____ -0.4699 0.4049 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 0.5121 1.3873 0.0000 C.ar 1 <1> -0.0940 9 C9_____ 1.8422 0.9959 0.0000 C.ar 1 <1> -0.2270 10 C10____ 2.1932 -0.3556 0.0000 C.ar 1 <1> -0.1980 11 C11____ 1.2250 -1.3497 0.0000 C.ar 1 <1> -0.1680 12 C12____ -0.0875 -0.9339 0.0000 C.ar 1 <1> 0.2990 13 O13____ -1.2000 -1.7592 0.0000 O.3 1 <1> -0.7730 14 H14____ -2.6487 2.4388 0.0000 H 1 <1> 0.2210 15 H15____ 0.2487 2.4388 0.0000 H 1 <1> 0.2210 16 H16____ 1.4784 -2.4037 0.0000 H 1 <1> 0.2360 17 H17____ -5.0230 1.7479 0.0000 H 1 <1> 0.2010 18 H18____ -3.8784 -2.4037 0.0000 H 1 <1> 0.2360 19 H19____ -5.6409 -0.6340 0.0000 H 1 <1> 0.2050 20 H20____ 2.6230 1.7478 0.0000 H 1 <1> 0.2010 21 H21____ 3.2409 -0.6340 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF01_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:04 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:04 2003 @MOLECULE PCDF01_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -4.2422 0.8459 0.0000 C.ar 1 <1> -0.2270 2 C2_____ -2.9121 1.2373 0.0000 C.ar 1 <1> -0.0940 3 C3_____ -1.9301 0.2549 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -2.3125 -1.0839 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -3.6250 -1.4997 0.0000 C.ar 1 <1> -0.1680 6 C6_____ -4.5932 -0.5056 0.0000 C.ar 1 <1> -0.1980 7 C7_____ -0.4699 0.2549 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 0.5121 1.2373 0.0000 C.ar 1 <1> -0.0940 9 C9_____ 1.8422 0.8459 0.0000 C.ar 1 <1> -0.2270 10 C10____ 2.1932 -0.5056 0.0000 C.ar 1 <1> -0.1980 11 C11____ 1.2250 -1.4997 0.0000 C.ar 1 <1> -0.1680 12 C12____ -0.0875 -1.0839 0.0000 C.ar 1 <1> 0.2990 13 O13____ -1.2000 -1.9092 0.0000 O.3 1 <1> -0.7730 14 H14____ -2.6487 2.2888 0.0000 H 1 <1> 0.2210 15 H15____ 0.2487 2.2888 0.0000 H 1 <1> 0.2210 16 H16____ 1.4784 -2.5537 0.0000 H 1 <1> 0.2360 17 H17____ -5.0230 1.5979 0.0000 H 1 <1> 0.2010 18 H18____ -3.8784 -2.5537 0.0000 H 1 <1> 0.2360 19 H19____ -5.6409 -0.7840 0.0000 H 1 <1> 0.2050 20 H20____ 2.6230 1.5978 0.0000 H 1 <1> 0.2010 21 H21____ 3.2409 -0.7840 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF01_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:04 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:04 2003 @MOLECULE PCDF01_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0422 0.9959 0.0000 C.ar 1 <1> -0.2270 2 C2_____ -1.7121 1.3873 0.0000 C.ar 1 <1> -0.0940 3 C3_____ -0.7301 0.4049 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -1.1125 -0.9339 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -2.4250 -1.3497 0.0000 C.ar 1 <1> -0.1680 6 C6_____ -3.3932 -0.3556 0.0000 C.ar 1 <1> -0.1980 7 C7_____ 0.7301 0.4049 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 1.7121 1.3873 0.0000 C.ar 1 <1> -0.0940 9 C9_____ 3.0422 0.9959 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3932 -0.3556 0.0000 C.ar 1 <1> -0.1980 11 C11____ 2.4250 -1.3497 0.0000 C.ar 1 <1> -0.1680 12 C12____ 1.1125 -0.9339 0.0000 C.ar 1 <1> 0.2990 13 O13____ 0.0000 -1.7592 0.0000 O.3 1 <1> -0.7730 14 H14____ -1.4487 2.4388 0.0000 H 1 <1> 0.2210 15 H15____ 1.4487 2.4388 0.0000 H 1 <1> 0.2210 16 H16____ 2.6784 -2.4037 0.0000 H 1 <1> 0.2360 17 H17____ -3.8230 1.7479 0.0000 H 1 <1> 0.2010 18 H18____ -2.6784 -2.4037 0.0000 H 1 <1> 0.2360 19 H19____ -4.4409 -0.6340 0.0000 H 1 <1> 0.2050 20 H20____ 3.8230 1.7478 0.0000 H 1 <1> 0.2010 21 H21____ 4.4409 -0.6340 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF01_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:04 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:04 2003 @MOLECULE PCDF01_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0422 0.8459 0.0000 C.ar 1 <1> -0.2270 2 C2_____ 1.7121 1.2373 0.0000 C.ar 1 <1> -0.0940 3 C3_____ 0.7301 0.2549 0.0000 C.ar 1 <1> -0.0890 4 C4_____ 1.1125 -1.0839 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 2.4250 -1.4997 0.0000 C.ar 1 <1> -0.1680 6 C6_____ 3.3932 -0.5056 0.0000 C.ar 1 <1> -0.1980 7 C7_____ -0.7301 0.2549 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -1.7121 1.2373 0.0000 C.ar 1 <1> -0.0940 9 C9_____ -3.0422 0.8459 0.0000 C.ar 1 <1> -0.2270 10 C10____ -3.3932 -0.5056 0.0000 C.ar 1 <1> -0.1980 11 C11____ -2.4250 -1.4997 0.0000 C.ar 1 <1> -0.1680 12 C12____ -1.1125 -1.0839 0.0000 C.ar 1 <1> 0.2990 13 O13____ 0.0000 -1.9092 0.0000 O.3 1 <1> -0.7730 14 H14____ 1.4487 2.2888 0.0000 H 1 <1> 0.2210 15 H15____ -1.4487 2.2888 0.0000 H 1 <1> 0.2210 16 H16____ -2.6784 -2.5537 0.0000 H 1 <1> 0.2360 17 H17____ 3.8230 1.5979 0.0000 H 1 <1> 0.2010 18 H18____ 2.6784 -2.5537 0.0000 H 1 <1> 0.2360 19 H19____ 4.4409 -0.7840 0.0000 H 1 <1> 0.2050 20 H20____ -3.8230 1.5978 0.0000 H 1 <1> 0.2010 21 H21____ -4.4409 -0.7840 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF01_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:04 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:04 2003 @MOLECULE PCDF01_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8422 0.9959 0.0000 C.ar 1 <1> -0.2270 2 C2_____ 0.5121 1.3873 0.0000 C.ar 1 <1> -0.0940 3 C3_____ -0.4699 0.4049 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -0.0875 -0.9339 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 1.2250 -1.3497 0.0000 C.ar 1 <1> -0.1680 6 C6_____ 2.1932 -0.3556 0.0000 C.ar 1 <1> -0.1980 7 C7_____ -1.9301 0.4049 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -2.9121 1.3873 0.0000 C.ar 1 <1> -0.0940 9 C9_____ -4.2422 0.9959 0.0000 C.ar 1 <1> -0.2270 10 C10____ -4.5932 -0.3556 0.0000 C.ar 1 <1> -0.1980 11 C11____ -3.6250 -1.3497 0.0000 C.ar 1 <1> -0.1680 12 C12____ -2.3125 -0.9339 0.0000 C.ar 1 <1> 0.2990 13 O13____ -1.2000 -1.7592 0.0000 O.3 1 <1> -0.7730 14 H14____ 0.2487 2.4388 0.0000 H 1 <1> 0.2210 15 H15____ -2.6487 2.4388 0.0000 H 1 <1> 0.2210 16 H16____ -3.8784 -2.4037 0.0000 H 1 <1> 0.2360 17 H17____ 2.6230 1.7479 0.0000 H 1 <1> 0.2010 18 H18____ 1.4784 -2.4037 0.0000 H 1 <1> 0.2360 19 H19____ 3.2409 -0.6340 0.0000 H 1 <1> 0.2050 20 H20____ -5.0230 1.7478 0.0000 H 1 <1> 0.2010 21 H21____ -5.6409 -0.6340 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF01_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:04 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF01_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8422 0.8459 0.0000 C.ar 1 <1> -0.2270 2 C2_____ 0.5121 1.2373 0.0000 C.ar 1 <1> -0.0940 3 C3_____ -0.4699 0.2549 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -0.0875 -1.0839 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 1.2250 -1.4997 0.0000 C.ar 1 <1> -0.1680 6 C6_____ 2.1932 -0.5056 0.0000 C.ar 1 <1> -0.1980 7 C7_____ -1.9301 0.2549 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -2.9121 1.2373 0.0000 C.ar 1 <1> -0.0940 9 C9_____ -4.2422 0.8459 0.0000 C.ar 1 <1> -0.2270 10 C10____ -4.5932 -0.5056 0.0000 C.ar 1 <1> -0.1980 11 C11____ -3.6250 -1.4997 0.0000 C.ar 1 <1> -0.1680 12 C12____ -2.3125 -1.0839 0.0000 C.ar 1 <1> 0.2990 13 O13____ -1.2000 -1.9092 0.0000 O.3 1 <1> -0.7730 14 H14____ 0.2487 2.2888 0.0000 H 1 <1> 0.2210 15 H15____ -2.6487 2.2888 0.0000 H 1 <1> 0.2210 16 H16____ -3.8784 -2.5537 0.0000 H 1 <1> 0.2360 17 H17____ 2.6230 1.5979 0.0000 H 1 <1> 0.2010 18 H18____ 1.4784 -2.5537 0.0000 H 1 <1> 0.2360 19 H19____ 3.2409 -0.7840 0.0000 H 1 <1> 0.2050 20 H20____ -5.0230 1.5978 0.0000 H 1 <1> 0.2010 21 H21____ -5.6409 -0.7840 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF01_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF01_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0422 0.9959 0.0000 C.ar 1 <1> -0.2270 2 C2_____ 1.7121 1.3873 0.0000 C.ar 1 <1> -0.0940 3 C3_____ 0.7301 0.4049 0.0000 C.ar 1 <1> -0.0890 4 C4_____ 1.1125 -0.9339 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 2.4250 -1.3497 0.0000 C.ar 1 <1> -0.1680 6 C6_____ 3.3932 -0.3556 0.0000 C.ar 1 <1> -0.1980 7 C7_____ -0.7301 0.4049 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -1.7121 1.3873 0.0000 C.ar 1 <1> -0.0940 9 C9_____ -3.0422 0.9959 0.0000 C.ar 1 <1> -0.2270 10 C10____ -3.3932 -0.3556 0.0000 C.ar 1 <1> -0.1980 11 C11____ -2.4250 -1.3497 0.0000 C.ar 1 <1> -0.1680 12 C12____ -1.1125 -0.9339 0.0000 C.ar 1 <1> 0.2990 13 O13____ 0.0000 -1.7592 0.0000 O.3 1 <1> -0.7730 14 H14____ 1.4487 2.4388 0.0000 H 1 <1> 0.2210 15 H15____ -1.4487 2.4388 0.0000 H 1 <1> 0.2210 16 H16____ -2.6784 -2.4037 0.0000 H 1 <1> 0.2360 17 H17____ 3.8230 1.7479 0.0000 H 1 <1> 0.2010 18 H18____ 2.6784 -2.4037 0.0000 H 1 <1> 0.2360 19 H19____ 4.4409 -0.6340 0.0000 H 1 <1> 0.2050 20 H20____ -3.8230 1.7478 0.0000 H 1 <1> 0.2010 21 H21____ -4.4409 -0.6340 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF01_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF01_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0422 -1.1083 0.0000 C.ar 1 <1> -0.2270 2 C2_____ 1.7121 -1.4997 0.0000 C.ar 1 <1> -0.0940 3 C3_____ 0.7301 -0.5173 0.0000 C.ar 1 <1> -0.0890 4 C4_____ 1.1125 0.8215 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 2.4250 1.2373 0.0000 C.ar 1 <1> -0.1680 6 C6_____ 3.3932 0.2432 0.0000 C.ar 1 <1> -0.1980 7 C7_____ -0.7301 -0.5173 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -1.7121 -1.4997 0.0000 C.ar 1 <1> -0.0940 9 C9_____ -3.0422 -1.1083 0.0000 C.ar 1 <1> -0.2270 10 C10____ -3.3932 0.2432 0.0000 C.ar 1 <1> -0.1980 11 C11____ -2.4250 1.2373 0.0000 C.ar 1 <1> -0.1680 12 C12____ -1.1125 0.8215 0.0000 C.ar 1 <1> 0.2990 13 O13____ 0.0000 1.6468 0.0000 O.3 1 <1> -0.7730 14 H14____ 1.4487 -2.5512 0.0000 H 1 <1> 0.2210 15 H15____ -1.4487 -2.5512 0.0000 H 1 <1> 0.2210 16 H16____ -2.6784 2.2912 0.0000 H 1 <1> 0.2360 17 H17____ 3.8230 -1.8603 0.0000 H 1 <1> 0.2010 18 H18____ 2.6784 2.2912 0.0000 H 1 <1> 0.2360 19 H19____ 4.4409 0.5215 0.0000 H 1 <1> 0.2050 20 H20____ -3.8230 -1.8602 0.0000 H 1 <1> 0.2010 21 H21____ -4.4409 0.5215 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF01_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF01_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8422 -0.9583 0.0000 C.ar 1 <1> -0.2270 2 C2_____ 0.5121 -1.3497 0.0000 C.ar 1 <1> -0.0940 3 C3_____ -0.4699 -0.3673 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -0.0875 0.9715 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 1.2250 1.3873 0.0000 C.ar 1 <1> -0.1680 6 C6_____ 2.1932 0.3932 0.0000 C.ar 1 <1> -0.1980 7 C7_____ -1.9301 -0.3673 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -2.9121 -1.3497 0.0000 C.ar 1 <1> -0.0940 9 C9_____ -4.2422 -0.9583 0.0000 C.ar 1 <1> -0.2270 10 C10____ -4.5932 0.3932 0.0000 C.ar 1 <1> -0.1980 11 C11____ -3.6250 1.3873 0.0000 C.ar 1 <1> -0.1680 12 C12____ -2.3125 0.9715 0.0000 C.ar 1 <1> 0.2990 13 O13____ -1.2000 1.7968 0.0000 O.3 1 <1> -0.7730 14 H14____ 0.2487 -2.4012 0.0000 H 1 <1> 0.2210 15 H15____ -2.6487 -2.4012 0.0000 H 1 <1> 0.2210 16 H16____ -3.8784 2.4412 0.0000 H 1 <1> 0.2360 17 H17____ 2.6230 -1.7103 0.0000 H 1 <1> 0.2010 18 H18____ 1.4784 2.4412 0.0000 H 1 <1> 0.2360 19 H19____ 3.2409 0.6715 0.0000 H 1 <1> 0.2050 20 H20____ -5.0230 -1.7102 0.0000 H 1 <1> 0.2010 21 H21____ -5.6409 0.6715 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF01_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF01_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8422 -1.1083 0.0000 C.ar 1 <1> -0.2270 2 C2_____ 0.5121 -1.4997 0.0000 C.ar 1 <1> -0.0940 3 C3_____ -0.4699 -0.5173 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -0.0875 0.8215 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 1.2250 1.2373 0.0000 C.ar 1 <1> -0.1680 6 C6_____ 2.1932 0.2432 0.0000 C.ar 1 <1> -0.1980 7 C7_____ -1.9301 -0.5173 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -2.9121 -1.4997 0.0000 C.ar 1 <1> -0.0940 9 C9_____ -4.2422 -1.1083 0.0000 C.ar 1 <1> -0.2270 10 C10____ -4.5932 0.2432 0.0000 C.ar 1 <1> -0.1980 11 C11____ -3.6250 1.2373 0.0000 C.ar 1 <1> -0.1680 12 C12____ -2.3125 0.8215 0.0000 C.ar 1 <1> 0.2990 13 O13____ -1.2000 1.6468 0.0000 O.3 1 <1> -0.7730 14 H14____ 0.2487 -2.5512 0.0000 H 1 <1> 0.2210 15 H15____ -2.6487 -2.5512 0.0000 H 1 <1> 0.2210 16 H16____ -3.8784 2.2912 0.0000 H 1 <1> 0.2360 17 H17____ 2.6230 -1.8603 0.0000 H 1 <1> 0.2010 18 H18____ 1.4784 2.2912 0.0000 H 1 <1> 0.2360 19 H19____ 3.2409 0.5215 0.0000 H 1 <1> 0.2050 20 H20____ -5.0230 -1.8602 0.0000 H 1 <1> 0.2010 21 H21____ -5.6409 0.5215 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF01_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF01_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0422 -0.9583 0.0000 C.ar 1 <1> -0.2270 2 C2_____ 1.7121 -1.3497 0.0000 C.ar 1 <1> -0.0940 3 C3_____ 0.7301 -0.3673 0.0000 C.ar 1 <1> -0.0890 4 C4_____ 1.1125 0.9715 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 2.4250 1.3873 0.0000 C.ar 1 <1> -0.1680 6 C6_____ 3.3932 0.3932 0.0000 C.ar 1 <1> -0.1980 7 C7_____ -0.7301 -0.3673 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -1.7121 -1.3497 0.0000 C.ar 1 <1> -0.0940 9 C9_____ -3.0422 -0.9583 0.0000 C.ar 1 <1> -0.2270 10 C10____ -3.3932 0.3932 0.0000 C.ar 1 <1> -0.1980 11 C11____ -2.4250 1.3873 0.0000 C.ar 1 <1> -0.1680 12 C12____ -1.1125 0.9715 0.0000 C.ar 1 <1> 0.2990 13 O13____ 0.0000 1.7968 0.0000 O.3 1 <1> -0.7730 14 H14____ 1.4487 -2.4012 0.0000 H 1 <1> 0.2210 15 H15____ -1.4487 -2.4012 0.0000 H 1 <1> 0.2210 16 H16____ -2.6784 2.4412 0.0000 H 1 <1> 0.2360 17 H17____ 3.8230 -1.7103 0.0000 H 1 <1> 0.2010 18 H18____ 2.6784 2.4412 0.0000 H 1 <1> 0.2360 19 H19____ 4.4409 0.6715 0.0000 H 1 <1> 0.2050 20 H20____ -3.8230 -1.7102 0.0000 H 1 <1> 0.2010 21 H21____ -4.4409 0.6715 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF01_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF01_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0422 -1.1083 0.0000 C.ar 1 <1> -0.2270 2 C2_____ -1.7121 -1.4997 0.0000 C.ar 1 <1> -0.0940 3 C3_____ -0.7301 -0.5173 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -1.1125 0.8215 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -2.4250 1.2373 0.0000 C.ar 1 <1> -0.1680 6 C6_____ -3.3932 0.2432 0.0000 C.ar 1 <1> -0.1980 7 C7_____ 0.7301 -0.5173 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 1.7121 -1.4997 0.0000 C.ar 1 <1> -0.0940 9 C9_____ 3.0422 -1.1083 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3932 0.2432 0.0000 C.ar 1 <1> -0.1980 11 C11____ 2.4250 1.2373 0.0000 C.ar 1 <1> -0.1680 12 C12____ 1.1125 0.8215 0.0000 C.ar 1 <1> 0.2990 13 O13____ 0.0000 1.6468 0.0000 O.3 1 <1> -0.7730 14 H14____ -1.4487 -2.5512 0.0000 H 1 <1> 0.2210 15 H15____ 1.4487 -2.5512 0.0000 H 1 <1> 0.2210 16 H16____ 2.6784 2.2912 0.0000 H 1 <1> 0.2360 17 H17____ -3.8230 -1.8603 0.0000 H 1 <1> 0.2010 18 H18____ -2.6784 2.2912 0.0000 H 1 <1> 0.2360 19 H19____ -4.4409 0.5215 0.0000 H 1 <1> 0.2050 20 H20____ 3.8230 -1.8602 0.0000 H 1 <1> 0.2010 21 H21____ 4.4409 0.5215 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF01_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF01_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -4.2422 -0.9583 0.0000 C.ar 1 <1> -0.2270 2 C2_____ -2.9121 -1.3497 0.0000 C.ar 1 <1> -0.0940 3 C3_____ -1.9301 -0.3673 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -2.3125 0.9715 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -3.6250 1.3873 0.0000 C.ar 1 <1> -0.1680 6 C6_____ -4.5932 0.3932 0.0000 C.ar 1 <1> -0.1980 7 C7_____ -0.4699 -0.3673 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 0.5121 -1.3497 0.0000 C.ar 1 <1> -0.0940 9 C9_____ 1.8422 -0.9583 0.0000 C.ar 1 <1> -0.2270 10 C10____ 2.1932 0.3932 0.0000 C.ar 1 <1> -0.1980 11 C11____ 1.2250 1.3873 0.0000 C.ar 1 <1> -0.1680 12 C12____ -0.0875 0.9715 0.0000 C.ar 1 <1> 0.2990 13 O13____ -1.2000 1.7968 0.0000 O.3 1 <1> -0.7730 14 H14____ -2.6487 -2.4012 0.0000 H 1 <1> 0.2210 15 H15____ 0.2487 -2.4012 0.0000 H 1 <1> 0.2210 16 H16____ 1.4784 2.4412 0.0000 H 1 <1> 0.2360 17 H17____ -5.0230 -1.7103 0.0000 H 1 <1> 0.2010 18 H18____ -3.8784 2.4412 0.0000 H 1 <1> 0.2360 19 H19____ -5.6409 0.6715 0.0000 H 1 <1> 0.2050 20 H20____ 2.6230 -1.7102 0.0000 H 1 <1> 0.2010 21 H21____ 3.2409 0.6715 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF01_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF01_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -4.2422 -1.1083 0.0000 C.ar 1 <1> -0.2270 2 C2_____ -2.9121 -1.4997 0.0000 C.ar 1 <1> -0.0940 3 C3_____ -1.9301 -0.5173 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -2.3125 0.8215 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -3.6250 1.2373 0.0000 C.ar 1 <1> -0.1680 6 C6_____ -4.5932 0.2432 0.0000 C.ar 1 <1> -0.1980 7 C7_____ -0.4699 -0.5173 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 0.5121 -1.4997 0.0000 C.ar 1 <1> -0.0940 9 C9_____ 1.8422 -1.1083 0.0000 C.ar 1 <1> -0.2270 10 C10____ 2.1932 0.2432 0.0000 C.ar 1 <1> -0.1980 11 C11____ 1.2250 1.2373 0.0000 C.ar 1 <1> -0.1680 12 C12____ -0.0875 0.8215 0.0000 C.ar 1 <1> 0.2990 13 O13____ -1.2000 1.6468 0.0000 O.3 1 <1> -0.7730 14 H14____ -2.6487 -2.5512 0.0000 H 1 <1> 0.2210 15 H15____ 0.2487 -2.5512 0.0000 H 1 <1> 0.2210 16 H16____ 1.4784 2.2912 0.0000 H 1 <1> 0.2360 17 H17____ -5.0230 -1.8603 0.0000 H 1 <1> 0.2010 18 H18____ -3.8784 2.2912 0.0000 H 1 <1> 0.2360 19 H19____ -5.6409 0.5215 0.0000 H 1 <1> 0.2050 20 H20____ 2.6230 -1.8602 0.0000 H 1 <1> 0.2010 21 H21____ 3.2409 0.5215 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF01_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF01_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0422 -0.9583 0.0000 C.ar 1 <1> -0.2270 2 C2_____ -1.7121 -1.3497 0.0000 C.ar 1 <1> -0.0940 3 C3_____ -0.7301 -0.3673 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -1.1125 0.9715 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -2.4250 1.3873 0.0000 C.ar 1 <1> -0.1680 6 C6_____ -3.3932 0.3932 0.0000 C.ar 1 <1> -0.1980 7 C7_____ 0.7301 -0.3673 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 1.7121 -1.3497 0.0000 C.ar 1 <1> -0.0940 9 C9_____ 3.0422 -0.9583 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3932 0.3932 0.0000 C.ar 1 <1> -0.1980 11 C11____ 2.4250 1.3873 0.0000 C.ar 1 <1> -0.1680 12 C12____ 1.1125 0.9715 0.0000 C.ar 1 <1> 0.2990 13 O13____ 0.0000 1.7968 0.0000 O.3 1 <1> -0.7730 14 H14____ -1.4487 -2.4012 0.0000 H 1 <1> 0.2210 15 H15____ 1.4487 -2.4012 0.0000 H 1 <1> 0.2210 16 H16____ 2.6784 2.4412 0.0000 H 1 <1> 0.2360 17 H17____ -3.8230 -1.7103 0.0000 H 1 <1> 0.2010 18 H18____ -2.6784 2.4412 0.0000 H 1 <1> 0.2360 19 H19____ -4.4409 0.6715 0.0000 H 1 <1> 0.2050 20 H20____ 3.8230 -1.7102 0.0000 H 1 <1> 0.2010 21 H21____ 4.4409 0.6715 0.0000 H 1 <1> 0.2050 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 16 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF02_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0254 0.8224 0.0000 C.ar 1 <1> -0.3490 2 C2_____ 1.7094 1.2337 0.0000 C.ar 1 <1> -0.0310 3 C3_____ 0.7310 0.2486 0.0000 C.ar 1 <1> -0.0960 4 C4_____ 1.1114 -1.0909 0.0000 C.ar 1 <1> 0.3060 5 C5_____ 2.4240 -1.5050 0.0000 C.ar 1 <1> -0.1580 6 C6_____ 3.3963 -0.5155 0.0000 C.ar 1 <1> -0.1530 7 C7_____ -0.7283 0.2523 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7080 1.2374 0.0000 C.ar 1 <1> -0.0880 9 C9_____ -3.0378 0.8472 0.0000 C.ar 1 <1> -0.2270 10 C10____ -3.3903 -0.5045 0.0000 C.ar 1 <1> -0.1960 11 C11____ -2.4249 -1.5005 0.0000 C.ar 1 <1> -0.1660 12 C12____ -1.1119 -1.0858 0.0000 C.ar 1 <1> 0.2960 13 O13____ 0.0008 -1.9128 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 4.2849 2.0373 0.0000 Cl 1 <1> 0.0900 15 H15____ -3.8179 1.5999 0.0000 H 1 <1> 0.2060 16 H16____ 1.4597 2.2886 0.0000 H 1 <1> 0.2570 17 H17____ 2.6823 -2.5578 0.0000 H 1 <1> 0.2480 18 H18____ 4.4472 -0.7816 0.0000 H 1 <1> 0.2400 19 H19____ -1.4431 2.2885 0.0000 H 1 <1> 0.2260 20 H20____ -2.6798 -2.5541 0.0000 H 1 <1> 0.2400 21 H21____ -4.4385 -0.7808 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF02_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8254 0.6424 0.0000 C.ar 1 <1> -0.3490 2 C2_____ 0.5094 1.0537 0.0000 C.ar 1 <1> -0.0310 3 C3_____ -0.4690 0.0686 0.0000 C.ar 1 <1> -0.0960 4 C4_____ -0.0886 -1.2709 0.0000 C.ar 1 <1> 0.3060 5 C5_____ 1.2240 -1.6850 0.0000 C.ar 1 <1> -0.1580 6 C6_____ 2.1963 -0.6955 0.0000 C.ar 1 <1> -0.1530 7 C7_____ -1.9283 0.0723 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -2.9080 1.0574 0.0000 C.ar 1 <1> -0.0880 9 C9_____ -4.2378 0.6672 0.0000 C.ar 1 <1> -0.2270 10 C10____ -4.5903 -0.6845 0.0000 C.ar 1 <1> -0.1960 11 C11____ -3.6249 -1.6805 0.0000 C.ar 1 <1> -0.1660 12 C12____ -2.3119 -1.2658 0.0000 C.ar 1 <1> 0.2960 13 O13____ -1.1992 -2.0928 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 3.0849 1.8573 0.0000 Cl 1 <1> 0.0900 15 H15____ -5.0179 1.4199 0.0000 H 1 <1> 0.2060 16 H16____ 0.2597 2.1086 0.0000 H 1 <1> 0.2570 17 H17____ 1.4823 -2.7378 0.0000 H 1 <1> 0.2480 18 H18____ 3.2472 -0.9616 0.0000 H 1 <1> 0.2400 19 H19____ -2.6431 2.1085 0.0000 H 1 <1> 0.2260 20 H20____ -3.8798 -2.7341 0.0000 H 1 <1> 0.2400 21 H21____ -5.6385 -0.9608 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF02_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8254 0.8224 0.0000 C.ar 1 <1> -0.3490 2 C2_____ 0.5094 1.2337 0.0000 C.ar 1 <1> -0.0310 3 C3_____ -0.4690 0.2486 0.0000 C.ar 1 <1> -0.0960 4 C4_____ -0.0886 -1.0909 0.0000 C.ar 1 <1> 0.3060 5 C5_____ 1.2240 -1.5050 0.0000 C.ar 1 <1> -0.1580 6 C6_____ 2.1963 -0.5155 0.0000 C.ar 1 <1> -0.1530 7 C7_____ -1.9283 0.2523 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -2.9080 1.2374 0.0000 C.ar 1 <1> -0.0880 9 C9_____ -4.2378 0.8472 0.0000 C.ar 1 <1> -0.2270 10 C10____ -4.5903 -0.5045 0.0000 C.ar 1 <1> -0.1960 11 C11____ -3.6249 -1.5005 0.0000 C.ar 1 <1> -0.1660 12 C12____ -2.3119 -1.0858 0.0000 C.ar 1 <1> 0.2960 13 O13____ -1.1992 -1.9128 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 3.0849 2.0373 0.0000 Cl 1 <1> 0.0900 15 H15____ -5.0179 1.5999 0.0000 H 1 <1> 0.2060 16 H16____ 0.2597 2.2886 0.0000 H 1 <1> 0.2570 17 H17____ 1.4823 -2.5578 0.0000 H 1 <1> 0.2480 18 H18____ 3.2472 -0.7816 0.0000 H 1 <1> 0.2400 19 H19____ -2.6431 2.2885 0.0000 H 1 <1> 0.2260 20 H20____ -3.8798 -2.5541 0.0000 H 1 <1> 0.2400 21 H21____ -5.6385 -0.7808 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF02_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0254 0.6424 0.0000 C.ar 1 <1> -0.3490 2 C2_____ 1.7094 1.0537 0.0000 C.ar 1 <1> -0.0310 3 C3_____ 0.7310 0.0686 0.0000 C.ar 1 <1> -0.0960 4 C4_____ 1.1114 -1.2709 0.0000 C.ar 1 <1> 0.3060 5 C5_____ 2.4240 -1.6850 0.0000 C.ar 1 <1> -0.1580 6 C6_____ 3.3963 -0.6955 0.0000 C.ar 1 <1> -0.1530 7 C7_____ -0.7283 0.0723 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7080 1.0574 0.0000 C.ar 1 <1> -0.0880 9 C9_____ -3.0378 0.6672 0.0000 C.ar 1 <1> -0.2270 10 C10____ -3.3903 -0.6845 0.0000 C.ar 1 <1> -0.1960 11 C11____ -2.4249 -1.6805 0.0000 C.ar 1 <1> -0.1660 12 C12____ -1.1119 -1.2658 0.0000 C.ar 1 <1> 0.2960 13 O13____ 0.0008 -2.0928 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 4.2849 1.8573 0.0000 Cl 1 <1> 0.0900 15 H15____ -3.8179 1.4199 0.0000 H 1 <1> 0.2060 16 H16____ 1.4597 2.1086 0.0000 H 1 <1> 0.2570 17 H17____ 2.6823 -2.7378 0.0000 H 1 <1> 0.2480 18 H18____ 4.4472 -0.9616 0.0000 H 1 <1> 0.2400 19 H19____ -1.4431 2.1085 0.0000 H 1 <1> 0.2260 20 H20____ -2.6798 -2.7341 0.0000 H 1 <1> 0.2400 21 H21____ -4.4385 -0.9608 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF02_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0236 0.8274 0.0000 C.ar 1 <1> -0.3490 2 C2_____ -1.7068 1.2366 0.0000 C.ar 1 <1> -0.0310 3 C3_____ -0.7301 0.2498 0.0000 C.ar 1 <1> -0.0960 4 C4_____ -1.1127 -1.0891 0.0000 C.ar 1 <1> 0.3060 5 C5_____ -2.4260 -1.5010 0.0000 C.ar 1 <1> -0.1580 6 C6_____ -3.3967 -0.5099 0.0000 C.ar 1 <1> -0.1530 7 C7_____ 0.7292 0.2511 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.7105 1.2346 0.0000 C.ar 1 <1> -0.0880 9 C9_____ 3.0397 0.8422 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3900 -0.5101 0.0000 C.ar 1 <1> -0.1960 11 C11____ 2.4229 -1.5045 0.0000 C.ar 1 <1> -0.1660 12 C12____ 1.1106 -1.0877 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0035 -1.9128 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -4.2811 2.0444 0.0000 Cl 1 <1> 0.0900 15 H15____ 3.8210 1.5936 0.0000 H 1 <1> 0.2060 16 H16____ -1.4554 2.2910 0.0000 H 1 <1> 0.2570 17 H17____ -2.6860 -2.5534 0.0000 H 1 <1> 0.2480 18 H18____ -4.4480 -0.7742 0.0000 H 1 <1> 0.2400 19 H19____ 1.4473 2.2861 0.0000 H 1 <1> 0.2260 20 H20____ 2.6761 -2.5585 0.0000 H 1 <1> 0.2400 21 H21____ 4.4377 -0.7882 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF02_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8236 0.6474 0.0000 C.ar 1 <1> -0.3490 2 C2_____ -2.5068 1.0566 0.0000 C.ar 1 <1> -0.0310 3 C3_____ -1.5301 0.0698 0.0000 C.ar 1 <1> -0.0960 4 C4_____ -1.9127 -1.2691 0.0000 C.ar 1 <1> 0.3060 5 C5_____ -3.2260 -1.6810 0.0000 C.ar 1 <1> -0.1580 6 C6_____ -4.1967 -0.6899 0.0000 C.ar 1 <1> -0.1530 7 C7_____ -0.0708 0.0711 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 0.9105 1.0546 0.0000 C.ar 1 <1> -0.0880 9 C9_____ 2.2397 0.6622 0.0000 C.ar 1 <1> -0.2270 10 C10____ 2.5900 -0.6901 0.0000 C.ar 1 <1> -0.1960 11 C11____ 1.6229 -1.6845 0.0000 C.ar 1 <1> -0.1660 12 C12____ 0.3106 -1.2677 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.8035 -2.0928 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -5.0811 1.8644 0.0000 Cl 1 <1> 0.0900 15 H15____ 3.0210 1.4136 0.0000 H 1 <1> 0.2060 16 H16____ -2.2554 2.1110 0.0000 H 1 <1> 0.2570 17 H17____ -3.4860 -2.7334 0.0000 H 1 <1> 0.2480 18 H18____ -5.2480 -0.9542 0.0000 H 1 <1> 0.2400 19 H19____ 0.6473 2.1061 0.0000 H 1 <1> 0.2260 20 H20____ 1.8761 -2.7385 0.0000 H 1 <1> 0.2400 21 H21____ 3.6377 -0.9682 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF02_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8236 0.8274 0.0000 C.ar 1 <1> -0.3490 2 C2_____ -2.5068 1.2366 0.0000 C.ar 1 <1> -0.0310 3 C3_____ -1.5301 0.2498 0.0000 C.ar 1 <1> -0.0960 4 C4_____ -1.9127 -1.0891 0.0000 C.ar 1 <1> 0.3060 5 C5_____ -3.2260 -1.5010 0.0000 C.ar 1 <1> -0.1580 6 C6_____ -4.1967 -0.5099 0.0000 C.ar 1 <1> -0.1530 7 C7_____ -0.0708 0.2511 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 0.9105 1.2346 0.0000 C.ar 1 <1> -0.0880 9 C9_____ 2.2397 0.8422 0.0000 C.ar 1 <1> -0.2270 10 C10____ 2.5900 -0.5101 0.0000 C.ar 1 <1> -0.1960 11 C11____ 1.6229 -1.5045 0.0000 C.ar 1 <1> -0.1660 12 C12____ 0.3106 -1.0877 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.8035 -1.9128 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -5.0811 2.0444 0.0000 Cl 1 <1> 0.0900 15 H15____ 3.0210 1.5936 0.0000 H 1 <1> 0.2060 16 H16____ -2.2554 2.2910 0.0000 H 1 <1> 0.2570 17 H17____ -3.4860 -2.5534 0.0000 H 1 <1> 0.2480 18 H18____ -5.2480 -0.7742 0.0000 H 1 <1> 0.2400 19 H19____ 0.6473 2.2861 0.0000 H 1 <1> 0.2260 20 H20____ 1.8761 -2.5585 0.0000 H 1 <1> 0.2400 21 H21____ 3.6377 -0.7882 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF02_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0236 0.6474 0.0000 C.ar 1 <1> -0.3490 2 C2_____ -1.7068 1.0566 0.0000 C.ar 1 <1> -0.0310 3 C3_____ -0.7301 0.0698 0.0000 C.ar 1 <1> -0.0960 4 C4_____ -1.1127 -1.2691 0.0000 C.ar 1 <1> 0.3060 5 C5_____ -2.4260 -1.6810 0.0000 C.ar 1 <1> -0.1580 6 C6_____ -3.3967 -0.6899 0.0000 C.ar 1 <1> -0.1530 7 C7_____ 0.7292 0.0711 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.7105 1.0546 0.0000 C.ar 1 <1> -0.0880 9 C9_____ 3.0397 0.6622 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3900 -0.6901 0.0000 C.ar 1 <1> -0.1960 11 C11____ 2.4229 -1.6845 0.0000 C.ar 1 <1> -0.1660 12 C12____ 1.1106 -1.2677 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0035 -2.0928 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -4.2811 1.8644 0.0000 Cl 1 <1> 0.0900 15 H15____ 3.8210 1.4136 0.0000 H 1 <1> 0.2060 16 H16____ -1.4554 2.1110 0.0000 H 1 <1> 0.2570 17 H17____ -2.6860 -2.7334 0.0000 H 1 <1> 0.2480 18 H18____ -4.4480 -0.9542 0.0000 H 1 <1> 0.2400 19 H19____ 1.4473 2.1061 0.0000 H 1 <1> 0.2260 20 H20____ 2.6761 -2.7385 0.0000 H 1 <1> 0.2400 21 H21____ 4.4377 -0.9682 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF02_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0252 -1.0895 0.0000 C.ar 1 <1> -0.3490 2 C2_____ -1.7091 -1.5009 0.0000 C.ar 1 <1> -0.0310 3 C3_____ -0.7308 -0.5158 0.0000 C.ar 1 <1> -0.0960 4 C4_____ -1.1111 0.8237 0.0000 C.ar 1 <1> 0.3060 5 C5_____ -2.4237 1.2379 0.0000 C.ar 1 <1> -0.1580 6 C6_____ -3.3961 0.2484 0.0000 C.ar 1 <1> -0.1530 7 C7_____ 0.7286 -0.5195 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.7082 -1.5046 0.0000 C.ar 1 <1> -0.0880 9 C9_____ 3.0380 -1.1144 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3906 0.2373 0.0000 C.ar 1 <1> -0.1960 11 C11____ 2.4252 1.2332 0.0000 C.ar 1 <1> -0.1660 12 C12____ 1.1122 0.8186 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0005 1.6456 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -4.2847 -2.3045 0.0000 Cl 1 <1> 0.0900 15 H15____ 3.8181 -1.8671 0.0000 H 1 <1> 0.2060 16 H16____ -1.4594 -2.5558 0.0000 H 1 <1> 0.2570 17 H17____ -2.6820 2.2907 0.0000 H 1 <1> 0.2480 18 H18____ -4.4469 0.5144 0.0000 H 1 <1> 0.2400 19 H19____ 1.4433 -2.5557 0.0000 H 1 <1> 0.2260 20 H20____ 2.6801 2.2868 0.0000 H 1 <1> 0.2400 21 H21____ 4.4388 0.5136 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF02_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8252 -0.9395 0.0000 C.ar 1 <1> -0.3490 2 C2_____ -2.5091 -1.3509 0.0000 C.ar 1 <1> -0.0310 3 C3_____ -1.5308 -0.3658 0.0000 C.ar 1 <1> -0.0960 4 C4_____ -1.9111 0.9737 0.0000 C.ar 1 <1> 0.3060 5 C5_____ -3.2237 1.3879 0.0000 C.ar 1 <1> -0.1580 6 C6_____ -4.1961 0.3984 0.0000 C.ar 1 <1> -0.1530 7 C7_____ -0.0714 -0.3695 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 0.9082 -1.3546 0.0000 C.ar 1 <1> -0.0880 9 C9_____ 2.2380 -0.9644 0.0000 C.ar 1 <1> -0.2270 10 C10____ 2.5906 0.3873 0.0000 C.ar 1 <1> -0.1960 11 C11____ 1.6252 1.3832 0.0000 C.ar 1 <1> -0.1660 12 C12____ 0.3122 0.9686 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.8005 1.7956 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -5.0847 -2.1545 0.0000 Cl 1 <1> 0.0900 15 H15____ 3.0181 -1.7171 0.0000 H 1 <1> 0.2060 16 H16____ -2.2594 -2.4057 0.0000 H 1 <1> 0.2570 17 H17____ -3.4820 2.4407 0.0000 H 1 <1> 0.2480 18 H18____ -5.2469 0.6644 0.0000 H 1 <1> 0.2400 19 H19____ 0.6433 -2.4057 0.0000 H 1 <1> 0.2260 20 H20____ 1.8801 2.4368 0.0000 H 1 <1> 0.2400 21 H21____ 3.6388 0.6636 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF02_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8252 -1.0895 0.0000 C.ar 1 <1> -0.3490 2 C2_____ -2.5091 -1.5009 0.0000 C.ar 1 <1> -0.0310 3 C3_____ -1.5308 -0.5158 0.0000 C.ar 1 <1> -0.0960 4 C4_____ -1.9111 0.8237 0.0000 C.ar 1 <1> 0.3060 5 C5_____ -3.2237 1.2379 0.0000 C.ar 1 <1> -0.1580 6 C6_____ -4.1961 0.2484 0.0000 C.ar 1 <1> -0.1530 7 C7_____ -0.0714 -0.5195 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 0.9082 -1.5046 0.0000 C.ar 1 <1> -0.0880 9 C9_____ 2.2380 -1.1144 0.0000 C.ar 1 <1> -0.2270 10 C10____ 2.5906 0.2373 0.0000 C.ar 1 <1> -0.1960 11 C11____ 1.6252 1.2332 0.0000 C.ar 1 <1> -0.1660 12 C12____ 0.3122 0.8186 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.8005 1.6456 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -5.0847 -2.3045 0.0000 Cl 1 <1> 0.0900 15 H15____ 3.0181 -1.8671 0.0000 H 1 <1> 0.2060 16 H16____ -2.2594 -2.5558 0.0000 H 1 <1> 0.2570 17 H17____ -3.4820 2.2907 0.0000 H 1 <1> 0.2480 18 H18____ -5.2469 0.5144 0.0000 H 1 <1> 0.2400 19 H19____ 0.6433 -2.5557 0.0000 H 1 <1> 0.2260 20 H20____ 1.8801 2.2868 0.0000 H 1 <1> 0.2400 21 H21____ 3.6388 0.5136 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF02_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0252 -0.9395 0.0000 C.ar 1 <1> -0.3490 2 C2_____ -1.7091 -1.3509 0.0000 C.ar 1 <1> -0.0310 3 C3_____ -0.7308 -0.3658 0.0000 C.ar 1 <1> -0.0960 4 C4_____ -1.1111 0.9737 0.0000 C.ar 1 <1> 0.3060 5 C5_____ -2.4237 1.3879 0.0000 C.ar 1 <1> -0.1580 6 C6_____ -3.3961 0.3984 0.0000 C.ar 1 <1> -0.1530 7 C7_____ 0.7286 -0.3695 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.7082 -1.3546 0.0000 C.ar 1 <1> -0.0880 9 C9_____ 3.0380 -0.9644 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3906 0.3873 0.0000 C.ar 1 <1> -0.1960 11 C11____ 2.4252 1.3832 0.0000 C.ar 1 <1> -0.1660 12 C12____ 1.1122 0.9686 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0005 1.7956 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -4.2847 -2.1545 0.0000 Cl 1 <1> 0.0900 15 H15____ 3.8181 -1.7171 0.0000 H 1 <1> 0.2060 16 H16____ -1.4594 -2.4057 0.0000 H 1 <1> 0.2570 17 H17____ -2.6820 2.4407 0.0000 H 1 <1> 0.2480 18 H18____ -4.4469 0.6644 0.0000 H 1 <1> 0.2400 19 H19____ 1.4433 -2.4057 0.0000 H 1 <1> 0.2260 20 H20____ 2.6801 2.4368 0.0000 H 1 <1> 0.2400 21 H21____ 4.4388 0.6636 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF02_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0238 -1.0945 0.0000 C.ar 1 <1> -0.3490 2 C2_____ 1.7071 -1.5037 0.0000 C.ar 1 <1> -0.0310 3 C3_____ 0.7304 -0.5170 0.0000 C.ar 1 <1> -0.0960 4 C4_____ 1.1129 0.8219 0.0000 C.ar 1 <1> 0.3060 5 C5_____ 2.4263 1.2339 0.0000 C.ar 1 <1> -0.1580 6 C6_____ 3.3970 0.2427 0.0000 C.ar 1 <1> -0.1530 7 C7_____ -0.7290 -0.5183 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7102 -1.5018 0.0000 C.ar 1 <1> -0.0880 9 C9_____ -3.0394 -1.1094 0.0000 C.ar 1 <1> -0.2270 10 C10____ -3.3897 0.2429 0.0000 C.ar 1 <1> -0.1960 11 C11____ -2.4226 1.2373 0.0000 C.ar 1 <1> -0.1660 12 C12____ -1.1104 0.8205 0.0000 C.ar 1 <1> 0.2960 13 O13____ 0.0037 1.6456 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 4.2814 -2.3116 0.0000 Cl 1 <1> 0.0900 15 H15____ -3.8207 -1.8608 0.0000 H 1 <1> 0.2060 16 H16____ 1.4557 -2.5582 0.0000 H 1 <1> 0.2570 17 H17____ 2.6863 2.2862 0.0000 H 1 <1> 0.2480 18 H18____ 4.4482 0.5071 0.0000 H 1 <1> 0.2400 19 H19____ -1.4470 -2.5533 0.0000 H 1 <1> 0.2260 20 H20____ -2.6758 2.2913 0.0000 H 1 <1> 0.2400 21 H21____ -4.4375 0.5209 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF02_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8238 -0.9445 0.0000 C.ar 1 <1> -0.3490 2 C2_____ 0.5071 -1.3537 0.0000 C.ar 1 <1> -0.0310 3 C3_____ -0.4696 -0.3670 0.0000 C.ar 1 <1> -0.0960 4 C4_____ -0.0871 0.9719 0.0000 C.ar 1 <1> 0.3060 5 C5_____ 1.2263 1.3839 0.0000 C.ar 1 <1> -0.1580 6 C6_____ 2.1970 0.3927 0.0000 C.ar 1 <1> -0.1530 7 C7_____ -1.9290 -0.3683 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -2.9102 -1.3518 0.0000 C.ar 1 <1> -0.0880 9 C9_____ -4.2394 -0.9594 0.0000 C.ar 1 <1> -0.2270 10 C10____ -4.5897 0.3929 0.0000 C.ar 1 <1> -0.1960 11 C11____ -3.6226 1.3873 0.0000 C.ar 1 <1> -0.1660 12 C12____ -2.3104 0.9705 0.0000 C.ar 1 <1> 0.2960 13 O13____ -1.1963 1.7956 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 3.0814 -2.1616 0.0000 Cl 1 <1> 0.0900 15 H15____ -5.0207 -1.7108 0.0000 H 1 <1> 0.2060 16 H16____ 0.2557 -2.4082 0.0000 H 1 <1> 0.2570 17 H17____ 1.4863 2.4362 0.0000 H 1 <1> 0.2480 18 H18____ 3.2482 0.6571 0.0000 H 1 <1> 0.2400 19 H19____ -2.6470 -2.4033 0.0000 H 1 <1> 0.2260 20 H20____ -3.8758 2.4413 0.0000 H 1 <1> 0.2400 21 H21____ -5.6375 0.6709 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF02_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8238 -1.0945 0.0000 C.ar 1 <1> -0.3490 2 C2_____ 0.5071 -1.5037 0.0000 C.ar 1 <1> -0.0310 3 C3_____ -0.4696 -0.5170 0.0000 C.ar 1 <1> -0.0960 4 C4_____ -0.0871 0.8219 0.0000 C.ar 1 <1> 0.3060 5 C5_____ 1.2263 1.2339 0.0000 C.ar 1 <1> -0.1580 6 C6_____ 2.1970 0.2427 0.0000 C.ar 1 <1> -0.1530 7 C7_____ -1.9290 -0.5183 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -2.9102 -1.5018 0.0000 C.ar 1 <1> -0.0880 9 C9_____ -4.2394 -1.1094 0.0000 C.ar 1 <1> -0.2270 10 C10____ -4.5897 0.2429 0.0000 C.ar 1 <1> -0.1960 11 C11____ -3.6226 1.2373 0.0000 C.ar 1 <1> -0.1660 12 C12____ -2.3104 0.8205 0.0000 C.ar 1 <1> 0.2960 13 O13____ -1.1963 1.6456 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 3.0814 -2.3116 0.0000 Cl 1 <1> 0.0900 15 H15____ -5.0207 -1.8608 0.0000 H 1 <1> 0.2060 16 H16____ 0.2557 -2.5582 0.0000 H 1 <1> 0.2570 17 H17____ 1.4863 2.2862 0.0000 H 1 <1> 0.2480 18 H18____ 3.2482 0.5071 0.0000 H 1 <1> 0.2400 19 H19____ -2.6470 -2.5533 0.0000 H 1 <1> 0.2260 20 H20____ -3.8758 2.2913 0.0000 H 1 <1> 0.2400 21 H21____ -5.6375 0.5209 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF02_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF02_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0238 -0.9445 0.0000 C.ar 1 <1> -0.3490 2 C2_____ 1.7071 -1.3537 0.0000 C.ar 1 <1> -0.0310 3 C3_____ 0.7304 -0.3670 0.0000 C.ar 1 <1> -0.0960 4 C4_____ 1.1129 0.9719 0.0000 C.ar 1 <1> 0.3060 5 C5_____ 2.4263 1.3839 0.0000 C.ar 1 <1> -0.1580 6 C6_____ 3.3970 0.3927 0.0000 C.ar 1 <1> -0.1530 7 C7_____ -0.7290 -0.3683 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7102 -1.3518 0.0000 C.ar 1 <1> -0.0880 9 C9_____ -3.0394 -0.9594 0.0000 C.ar 1 <1> -0.2270 10 C10____ -3.3897 0.3929 0.0000 C.ar 1 <1> -0.1960 11 C11____ -2.4226 1.3873 0.0000 C.ar 1 <1> -0.1660 12 C12____ -1.1104 0.9705 0.0000 C.ar 1 <1> 0.2960 13 O13____ 0.0037 1.7956 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 4.2814 -2.1616 0.0000 Cl 1 <1> 0.0900 15 H15____ -3.8207 -1.7108 0.0000 H 1 <1> 0.2060 16 H16____ 1.4557 -2.4082 0.0000 H 1 <1> 0.2570 17 H17____ 2.6863 2.4362 0.0000 H 1 <1> 0.2480 18 H18____ 4.4482 0.6571 0.0000 H 1 <1> 0.2400 19 H19____ -1.4470 -2.4033 0.0000 H 1 <1> 0.2260 20 H20____ -2.6758 2.4413 0.0000 H 1 <1> 0.2400 21 H21____ -4.4375 0.6709 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF03_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0438 0.8510 0.0000 C.ar 1 <1> -0.1810 2 C2_____ 1.7122 1.2386 0.0000 C.ar 1 <1> -0.0840 3 C3_____ 0.7286 0.2595 0.0000 C.ar 1 <1> -0.0890 4 C4_____ 1.1096 -1.0799 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 2.4208 -1.5005 0.0000 C.ar 1 <1> -0.1050 6 C6_____ 3.3698 -0.4985 0.0000 C.ar 1 <1> -0.3230 7 C7_____ -0.7311 0.2591 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -1.7132 1.2417 0.0000 C.ar 1 <1> -0.0890 9 C9_____ -3.0424 0.8486 0.0000 C.ar 1 <1> -0.2260 10 C10____ -3.3923 -0.5036 0.0000 C.ar 1 <1> -0.1970 11 C11____ -2.4243 -1.4975 0.0000 C.ar 1 <1> -0.1650 12 C12____ -1.1127 -1.0793 0.0000 C.ar 1 <1> 0.2950 13 O13____ 0.0025 -1.9045 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 5.0603 -0.9509 0.0000 Cl 1 <1> 0.0990 15 H15____ 3.8339 1.5931 0.0000 H 1 <1> 0.2370 16 H16____ 1.4559 2.2918 0.0000 H 1 <1> 0.2330 17 H17____ 2.6857 -2.5517 0.0000 H 1 <1> 0.2700 18 H18____ -3.8241 1.5996 0.0000 H 1 <1> 0.2060 19 H19____ -1.4509 2.2935 0.0000 H 1 <1> 0.2240 20 H20____ -2.6766 -2.5517 0.0000 H 1 <1> 0.2400 21 H21____ -4.4399 -0.7823 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF03_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8438 1.0010 0.0000 C.ar 1 <1> -0.1810 2 C2_____ 0.5122 1.3886 0.0000 C.ar 1 <1> -0.0840 3 C3_____ -0.4714 0.4095 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -0.0904 -0.9299 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 1.2208 -1.3505 0.0000 C.ar 1 <1> -0.1050 6 C6_____ 2.1698 -0.3485 0.0000 C.ar 1 <1> -0.3230 7 C7_____ -1.9311 0.4091 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -2.9132 1.3917 0.0000 C.ar 1 <1> -0.0890 9 C9_____ -4.2424 0.9986 0.0000 C.ar 1 <1> -0.2260 10 C10____ -4.5923 -0.3536 0.0000 C.ar 1 <1> -0.1970 11 C11____ -3.6243 -1.3475 0.0000 C.ar 1 <1> -0.1650 12 C12____ -2.3127 -0.9293 0.0000 C.ar 1 <1> 0.2950 13 O13____ -1.1975 -1.7545 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 3.8603 -0.8009 0.0000 Cl 1 <1> 0.0990 15 H15____ 2.6339 1.7431 0.0000 H 1 <1> 0.2370 16 H16____ 0.2559 2.4418 0.0000 H 1 <1> 0.2330 17 H17____ 1.4857 -2.4017 0.0000 H 1 <1> 0.2700 18 H18____ -5.0241 1.7496 0.0000 H 1 <1> 0.2060 19 H19____ -2.6509 2.4435 0.0000 H 1 <1> 0.2240 20 H20____ -3.8766 -2.4017 0.0000 H 1 <1> 0.2400 21 H21____ -5.6399 -0.6323 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF03_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8438 0.8510 0.0000 C.ar 1 <1> -0.1810 2 C2_____ 0.5122 1.2386 0.0000 C.ar 1 <1> -0.0840 3 C3_____ -0.4714 0.2595 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -0.0904 -1.0799 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 1.2208 -1.5005 0.0000 C.ar 1 <1> -0.1050 6 C6_____ 2.1698 -0.4985 0.0000 C.ar 1 <1> -0.3230 7 C7_____ -1.9311 0.2591 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -2.9132 1.2417 0.0000 C.ar 1 <1> -0.0890 9 C9_____ -4.2424 0.8486 0.0000 C.ar 1 <1> -0.2260 10 C10____ -4.5923 -0.5036 0.0000 C.ar 1 <1> -0.1970 11 C11____ -3.6243 -1.4975 0.0000 C.ar 1 <1> -0.1650 12 C12____ -2.3127 -1.0793 0.0000 C.ar 1 <1> 0.2950 13 O13____ -1.1975 -1.9045 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 3.8603 -0.9509 0.0000 Cl 1 <1> 0.0990 15 H15____ 2.6339 1.5931 0.0000 H 1 <1> 0.2370 16 H16____ 0.2559 2.2918 0.0000 H 1 <1> 0.2330 17 H17____ 1.4857 -2.5517 0.0000 H 1 <1> 0.2700 18 H18____ -5.0241 1.5996 0.0000 H 1 <1> 0.2060 19 H19____ -2.6509 2.2935 0.0000 H 1 <1> 0.2240 20 H20____ -3.8766 -2.5517 0.0000 H 1 <1> 0.2400 21 H21____ -5.6399 -0.7823 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF03_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0438 1.0010 0.0000 C.ar 1 <1> -0.1810 2 C2_____ 1.7122 1.3886 0.0000 C.ar 1 <1> -0.0840 3 C3_____ 0.7286 0.4095 0.0000 C.ar 1 <1> -0.0890 4 C4_____ 1.1096 -0.9299 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 2.4208 -1.3505 0.0000 C.ar 1 <1> -0.1050 6 C6_____ 3.3698 -0.3485 0.0000 C.ar 1 <1> -0.3230 7 C7_____ -0.7311 0.4091 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -1.7132 1.3917 0.0000 C.ar 1 <1> -0.0890 9 C9_____ -3.0424 0.9986 0.0000 C.ar 1 <1> -0.2260 10 C10____ -3.3923 -0.3536 0.0000 C.ar 1 <1> -0.1970 11 C11____ -2.4243 -1.3475 0.0000 C.ar 1 <1> -0.1650 12 C12____ -1.1127 -0.9293 0.0000 C.ar 1 <1> 0.2950 13 O13____ 0.0025 -1.7545 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 5.0603 -0.8009 0.0000 Cl 1 <1> 0.0990 15 H15____ 3.8339 1.7431 0.0000 H 1 <1> 0.2370 16 H16____ 1.4559 2.4418 0.0000 H 1 <1> 0.2330 17 H17____ 2.6857 -2.4017 0.0000 H 1 <1> 0.2700 18 H18____ -3.8241 1.7496 0.0000 H 1 <1> 0.2060 19 H19____ -1.4509 2.4435 0.0000 H 1 <1> 0.2240 20 H20____ -2.6766 -2.4017 0.0000 H 1 <1> 0.2400 21 H21____ -4.4399 -0.6323 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF03_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0446 0.8553 0.0000 C.ar 1 <1> -0.1810 2 C2_____ -1.7125 1.2410 0.0000 C.ar 1 <1> -0.0840 3 C3_____ -0.7303 0.2605 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -1.1132 -1.0783 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -2.4249 -1.4971 0.0000 C.ar 1 <1> -0.1050 6 C6_____ -3.3725 -0.4938 0.0000 C.ar 1 <1> -0.3230 7 C7_____ 0.7295 0.2581 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.7129 1.2393 0.0000 C.ar 1 <1> -0.0890 9 C9_____ 3.0416 0.8443 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3896 -0.5083 0.0000 C.ar 1 <1> -0.1970 11 C11____ 2.4201 -1.5009 0.0000 C.ar 1 <1> -0.1650 12 C12____ 1.1091 -1.0809 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0072 -1.9045 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -5.0636 -0.9438 0.0000 Cl 1 <1> 0.0990 15 H15____ -3.8337 1.5985 0.0000 H 1 <1> 0.2370 16 H16____ -1.4547 2.2939 0.0000 H 1 <1> 0.2330 17 H17____ -2.6913 -2.5479 0.0000 H 1 <1> 0.2700 18 H18____ 3.8243 1.5942 0.0000 H 1 <1> 0.2060 19 H19____ 1.4521 2.2914 0.0000 H 1 <1> 0.2240 20 H20____ 2.6710 -2.5554 0.0000 H 1 <1> 0.2400 21 H21____ 4.4367 -0.7885 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF03_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0646 1.0053 0.0000 C.ar 1 <1> -0.1810 2 C2_____ -1.7325 1.3910 0.0000 C.ar 1 <1> -0.0840 3 C3_____ -0.7503 0.4105 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -1.1332 -0.9283 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -2.4449 -1.3471 0.0000 C.ar 1 <1> -0.1050 6 C6_____ -3.3925 -0.3438 0.0000 C.ar 1 <1> -0.3230 7 C7_____ 0.7095 0.4081 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.6929 1.3893 0.0000 C.ar 1 <1> -0.0890 9 C9_____ 3.0216 0.9943 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3696 -0.3583 0.0000 C.ar 1 <1> -0.1970 11 C11____ 2.4001 -1.3509 0.0000 C.ar 1 <1> -0.1650 12 C12____ 1.0891 -0.9309 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0272 -1.7545 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -5.0836 -0.7938 0.0000 Cl 1 <1> 0.0990 15 H15____ -3.8537 1.7485 0.0000 H 1 <1> 0.2370 16 H16____ -1.4747 2.4439 0.0000 H 1 <1> 0.2330 17 H17____ -2.7113 -2.3979 0.0000 H 1 <1> 0.2700 18 H18____ 3.8043 1.7442 0.0000 H 1 <1> 0.2060 19 H19____ 1.4321 2.4414 0.0000 H 1 <1> 0.2240 20 H20____ 2.6510 -2.4054 0.0000 H 1 <1> 0.2400 21 H21____ 4.4167 -0.6385 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF03_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0646 0.8553 0.0000 C.ar 1 <1> -0.1810 2 C2_____ -1.7325 1.2410 0.0000 C.ar 1 <1> -0.0840 3 C3_____ -0.7503 0.2605 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -1.1332 -1.0783 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -2.4449 -1.4971 0.0000 C.ar 1 <1> -0.1050 6 C6_____ -3.3925 -0.4938 0.0000 C.ar 1 <1> -0.3230 7 C7_____ 0.7095 0.2581 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.6929 1.2393 0.0000 C.ar 1 <1> -0.0890 9 C9_____ 3.0216 0.8443 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3696 -0.5083 0.0000 C.ar 1 <1> -0.1970 11 C11____ 2.4001 -1.5009 0.0000 C.ar 1 <1> -0.1650 12 C12____ 1.0891 -1.0809 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0272 -1.9045 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -5.0836 -0.9438 0.0000 Cl 1 <1> 0.0990 15 H15____ -3.8537 1.5985 0.0000 H 1 <1> 0.2370 16 H16____ -1.4747 2.2939 0.0000 H 1 <1> 0.2330 17 H17____ -2.7113 -2.5479 0.0000 H 1 <1> 0.2700 18 H18____ 3.8043 1.5942 0.0000 H 1 <1> 0.2060 19 H19____ 1.4321 2.2914 0.0000 H 1 <1> 0.2240 20 H20____ 2.6510 -2.5554 0.0000 H 1 <1> 0.2400 21 H21____ 4.4167 -0.7885 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF03_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0446 1.0053 0.0000 C.ar 1 <1> -0.1810 2 C2_____ -1.7125 1.3910 0.0000 C.ar 1 <1> -0.0840 3 C3_____ -0.7303 0.4105 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -1.1132 -0.9283 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -2.4249 -1.3471 0.0000 C.ar 1 <1> -0.1050 6 C6_____ -3.3725 -0.3438 0.0000 C.ar 1 <1> -0.3230 7 C7_____ 0.7295 0.4081 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.7129 1.3893 0.0000 C.ar 1 <1> -0.0890 9 C9_____ 3.0416 0.9943 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3896 -0.3583 0.0000 C.ar 1 <1> -0.1970 11 C11____ 2.4201 -1.3509 0.0000 C.ar 1 <1> -0.1650 12 C12____ 1.1091 -0.9309 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0072 -1.7545 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -5.0636 -0.7938 0.0000 Cl 1 <1> 0.0990 15 H15____ -3.8337 1.7485 0.0000 H 1 <1> 0.2370 16 H16____ -1.4547 2.4439 0.0000 H 1 <1> 0.2330 17 H17____ -2.6913 -2.3979 0.0000 H 1 <1> 0.2700 18 H18____ 3.8243 1.7442 0.0000 H 1 <1> 0.2060 19 H19____ 1.4521 2.4414 0.0000 H 1 <1> 0.2240 20 H20____ 2.6710 -2.4054 0.0000 H 1 <1> 0.2400 21 H21____ 4.4367 -0.6385 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF03_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0460 -1.1097 0.0000 C.ar 1 <1> -0.1810 2 C2_____ -1.7145 -1.4973 0.0000 C.ar 1 <1> -0.0840 3 C3_____ -0.7308 -0.5183 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -1.1118 0.8211 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -2.4229 1.2418 0.0000 C.ar 1 <1> -0.1050 6 C6_____ -3.3719 0.2398 0.0000 C.ar 1 <1> -0.3230 7 C7_____ 0.7289 -0.5180 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.7109 -1.5006 0.0000 C.ar 1 <1> -0.0890 9 C9_____ 3.0401 -1.1077 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3901 0.2445 0.0000 C.ar 1 <1> -0.1970 11 C11____ 2.4221 1.2385 0.0000 C.ar 1 <1> -0.1650 12 C12____ 1.1105 0.8204 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0046 1.6457 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -5.0624 0.6924 0.0000 Cl 1 <1> 0.0990 15 H15____ -3.8362 -1.8518 0.0000 H 1 <1> 0.2370 16 H16____ -1.4582 -2.5506 0.0000 H 1 <1> 0.2330 17 H17____ -2.6878 2.2929 0.0000 H 1 <1> 0.2700 18 H18____ 3.8218 -1.8587 0.0000 H 1 <1> 0.2060 19 H19____ 1.4485 -2.5524 0.0000 H 1 <1> 0.2240 20 H20____ 2.6745 2.2927 0.0000 H 1 <1> 0.2400 21 H21____ 4.4377 0.5232 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF03_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0660 -0.9597 0.0000 C.ar 1 <1> -0.1810 2 C2_____ -1.7345 -1.3473 0.0000 C.ar 1 <1> -0.0840 3 C3_____ -0.7508 -0.3683 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -1.1318 0.9711 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -2.4429 1.3918 0.0000 C.ar 1 <1> -0.1050 6 C6_____ -3.3919 0.3898 0.0000 C.ar 1 <1> -0.3230 7 C7_____ 0.7089 -0.3680 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.6909 -1.3506 0.0000 C.ar 1 <1> -0.0890 9 C9_____ 3.0201 -0.9577 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3701 0.3945 0.0000 C.ar 1 <1> -0.1970 11 C11____ 2.4021 1.3885 0.0000 C.ar 1 <1> -0.1650 12 C12____ 1.0905 0.9704 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0246 1.7957 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -5.0824 0.8424 0.0000 Cl 1 <1> 0.0990 15 H15____ -3.8562 -1.7018 0.0000 H 1 <1> 0.2370 16 H16____ -1.4782 -2.4006 0.0000 H 1 <1> 0.2330 17 H17____ -2.7078 2.4429 0.0000 H 1 <1> 0.2700 18 H18____ 3.8018 -1.7087 0.0000 H 1 <1> 0.2060 19 H19____ 1.4285 -2.4024 0.0000 H 1 <1> 0.2240 20 H20____ 2.6545 2.4427 0.0000 H 1 <1> 0.2400 21 H21____ 4.4177 0.6732 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF03_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0660 -1.1097 0.0000 C.ar 1 <1> -0.1810 2 C2_____ -1.7345 -1.4973 0.0000 C.ar 1 <1> -0.0840 3 C3_____ -0.7508 -0.5183 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -1.1318 0.8211 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -2.4429 1.2418 0.0000 C.ar 1 <1> -0.1050 6 C6_____ -3.3919 0.2398 0.0000 C.ar 1 <1> -0.3230 7 C7_____ 0.7089 -0.5180 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.6909 -1.5006 0.0000 C.ar 1 <1> -0.0890 9 C9_____ 3.0201 -1.1077 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3701 0.2445 0.0000 C.ar 1 <1> -0.1970 11 C11____ 2.4021 1.2385 0.0000 C.ar 1 <1> -0.1650 12 C12____ 1.0905 0.8204 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0246 1.6457 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -5.0824 0.6924 0.0000 Cl 1 <1> 0.0990 15 H15____ -3.8562 -1.8518 0.0000 H 1 <1> 0.2370 16 H16____ -1.4782 -2.5506 0.0000 H 1 <1> 0.2330 17 H17____ -2.7078 2.2929 0.0000 H 1 <1> 0.2700 18 H18____ 3.8018 -1.8587 0.0000 H 1 <1> 0.2060 19 H19____ 1.4285 -2.5524 0.0000 H 1 <1> 0.2240 20 H20____ 2.6545 2.2927 0.0000 H 1 <1> 0.2400 21 H21____ 4.4177 0.5232 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF03_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0460 -0.9597 0.0000 C.ar 1 <1> -0.1810 2 C2_____ -1.7145 -1.3473 0.0000 C.ar 1 <1> -0.0840 3 C3_____ -0.7308 -0.3683 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -1.1118 0.9711 0.0000 C.ar 1 <1> 0.2990 5 C5_____ -2.4229 1.3918 0.0000 C.ar 1 <1> -0.1050 6 C6_____ -3.3719 0.3898 0.0000 C.ar 1 <1> -0.3230 7 C7_____ 0.7289 -0.3680 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.7109 -1.3506 0.0000 C.ar 1 <1> -0.0890 9 C9_____ 3.0401 -0.9577 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3901 0.3945 0.0000 C.ar 1 <1> -0.1970 11 C11____ 2.4221 1.3885 0.0000 C.ar 1 <1> -0.1650 12 C12____ 1.1105 0.9704 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0046 1.7957 0.0000 O.3 1 <1> -0.7680 14 Cl14____ -5.0624 0.8424 0.0000 Cl 1 <1> 0.0990 15 H15____ -3.8362 -1.7018 0.0000 H 1 <1> 0.2370 16 H16____ -1.4582 -2.4006 0.0000 H 1 <1> 0.2330 17 H17____ -2.6878 2.4429 0.0000 H 1 <1> 0.2700 18 H18____ 3.8218 -1.7087 0.0000 H 1 <1> 0.2060 19 H19____ 1.4485 -2.4024 0.0000 H 1 <1> 0.2240 20 H20____ 2.6745 2.4427 0.0000 H 1 <1> 0.2400 21 H21____ 4.4377 0.6732 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF03_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0424 -1.1140 0.0000 C.ar 1 <1> -0.1810 2 C2_____ 1.7104 -1.4997 0.0000 C.ar 1 <1> -0.0840 3 C3_____ 0.7281 -0.5193 0.0000 C.ar 1 <1> -0.0890 4 C4_____ 1.1109 0.8195 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 2.4226 1.2384 0.0000 C.ar 1 <1> -0.1050 6 C6_____ 3.3702 0.2351 0.0000 C.ar 1 <1> -0.3230 7 C7_____ -0.7317 -0.5170 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -1.7150 -1.4982 0.0000 C.ar 1 <1> -0.0890 9 C9_____ -3.0437 -1.1034 0.0000 C.ar 1 <1> -0.2260 10 C10____ -3.3918 0.2493 0.0000 C.ar 1 <1> -0.1970 11 C11____ -2.4224 1.2419 0.0000 C.ar 1 <1> -0.1650 12 C12____ -1.1114 0.8219 0.0000 C.ar 1 <1> 0.2950 13 O13____ 0.0049 1.6456 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 5.0614 0.6853 0.0000 Cl 1 <1> 0.0990 15 H15____ 3.8316 -1.8571 0.0000 H 1 <1> 0.2370 16 H16____ 1.4526 -2.5526 0.0000 H 1 <1> 0.2330 17 H17____ 2.6890 2.2892 0.0000 H 1 <1> 0.2700 18 H18____ -3.8264 -1.8533 0.0000 H 1 <1> 0.2060 19 H19____ -1.4541 -2.5504 0.0000 H 1 <1> 0.2240 20 H20____ -2.6733 2.2964 0.0000 H 1 <1> 0.2400 21 H21____ -4.4390 0.5294 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF03_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8424 -0.9640 0.0000 C.ar 1 <1> -0.1810 2 C2_____ 0.5104 -1.3497 0.0000 C.ar 1 <1> -0.0840 3 C3_____ -0.4719 -0.3693 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -0.0891 0.9695 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 1.2226 1.3884 0.0000 C.ar 1 <1> -0.1050 6 C6_____ 2.1702 0.3851 0.0000 C.ar 1 <1> -0.3230 7 C7_____ -1.9317 -0.3670 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -2.9150 -1.3482 0.0000 C.ar 1 <1> -0.0890 9 C9_____ -4.2437 -0.9534 0.0000 C.ar 1 <1> -0.2260 10 C10____ -4.5918 0.3993 0.0000 C.ar 1 <1> -0.1970 11 C11____ -3.6224 1.3919 0.0000 C.ar 1 <1> -0.1650 12 C12____ -2.3114 0.9719 0.0000 C.ar 1 <1> 0.2950 13 O13____ -1.1951 1.7956 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 3.8614 0.8353 0.0000 Cl 1 <1> 0.0990 15 H15____ 2.6316 -1.7071 0.0000 H 1 <1> 0.2370 16 H16____ 0.2526 -2.4026 0.0000 H 1 <1> 0.2330 17 H17____ 1.4890 2.4392 0.0000 H 1 <1> 0.2700 18 H18____ -5.0264 -1.7033 0.0000 H 1 <1> 0.2060 19 H19____ -2.6541 -2.4004 0.0000 H 1 <1> 0.2240 20 H20____ -3.8733 2.4464 0.0000 H 1 <1> 0.2400 21 H21____ -5.6390 0.6794 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF03_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8424 -1.1140 0.0000 C.ar 1 <1> -0.1810 2 C2_____ 0.5104 -1.4997 0.0000 C.ar 1 <1> -0.0840 3 C3_____ -0.4719 -0.5193 0.0000 C.ar 1 <1> -0.0890 4 C4_____ -0.0891 0.8195 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 1.2226 1.2384 0.0000 C.ar 1 <1> -0.1050 6 C6_____ 2.1702 0.2351 0.0000 C.ar 1 <1> -0.3230 7 C7_____ -1.9317 -0.5170 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -2.9150 -1.4982 0.0000 C.ar 1 <1> -0.0890 9 C9_____ -4.2437 -1.1034 0.0000 C.ar 1 <1> -0.2260 10 C10____ -4.5918 0.2493 0.0000 C.ar 1 <1> -0.1970 11 C11____ -3.6224 1.2419 0.0000 C.ar 1 <1> -0.1650 12 C12____ -2.3114 0.8219 0.0000 C.ar 1 <1> 0.2950 13 O13____ -1.1951 1.6456 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 3.8614 0.6853 0.0000 Cl 1 <1> 0.0990 15 H15____ 2.6316 -1.8571 0.0000 H 1 <1> 0.2370 16 H16____ 0.2526 -2.5526 0.0000 H 1 <1> 0.2330 17 H17____ 1.4890 2.2892 0.0000 H 1 <1> 0.2700 18 H18____ -5.0264 -1.8533 0.0000 H 1 <1> 0.2060 19 H19____ -2.6541 -2.5504 0.0000 H 1 <1> 0.2240 20 H20____ -3.8733 2.2964 0.0000 H 1 <1> 0.2400 21 H21____ -5.6390 0.5294 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF03_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:05 2003 @MOLECULE PCDF03_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0424 -0.9640 0.0000 C.ar 1 <1> -0.1810 2 C2_____ 1.7104 -1.3497 0.0000 C.ar 1 <1> -0.0840 3 C3_____ 0.7281 -0.3693 0.0000 C.ar 1 <1> -0.0890 4 C4_____ 1.1109 0.9695 0.0000 C.ar 1 <1> 0.2990 5 C5_____ 2.4226 1.3884 0.0000 C.ar 1 <1> -0.1050 6 C6_____ 3.3702 0.3851 0.0000 C.ar 1 <1> -0.3230 7 C7_____ -0.7317 -0.3670 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -1.7150 -1.3482 0.0000 C.ar 1 <1> -0.0890 9 C9_____ -3.0437 -0.9534 0.0000 C.ar 1 <1> -0.2260 10 C10____ -3.3918 0.3993 0.0000 C.ar 1 <1> -0.1970 11 C11____ -2.4224 1.3919 0.0000 C.ar 1 <1> -0.1650 12 C12____ -1.1114 0.9719 0.0000 C.ar 1 <1> 0.2950 13 O13____ 0.0049 1.7956 0.0000 O.3 1 <1> -0.7680 14 Cl14____ 5.0614 0.8353 0.0000 Cl 1 <1> 0.0990 15 H15____ 3.8316 -1.7071 0.0000 H 1 <1> 0.2370 16 H16____ 1.4526 -2.4026 0.0000 H 1 <1> 0.2330 17 H17____ 2.6890 2.4392 0.0000 H 1 <1> 0.2700 18 H18____ -3.8264 -1.7033 0.0000 H 1 <1> 0.2060 19 H19____ -1.4541 -2.4004 0.0000 H 1 <1> 0.2240 20 H20____ -2.6733 2.4464 0.0000 H 1 <1> 0.2400 21 H21____ -4.4390 0.6794 0.0000 H 1 <1> 0.2090 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF04_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:05 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0377 0.8433 0.0000 C.ar 1 <1> -0.2260 2 C2_____ -1.7076 1.2328 0.0000 C.ar 1 <1> -0.0910 3 C3_____ -0.7286 0.2471 0.0000 C.ar 1 <1> -0.0970 4 C4_____ -1.1141 -1.0894 0.0000 C.ar 1 <1> 0.2980 5 C5_____ -2.4265 -1.5047 0.0000 C.ar 1 <1> -0.1620 6 C6_____ -3.3914 -0.5081 0.0000 C.ar 1 <1> -0.1970 7 C7_____ 0.7319 0.2452 0.0000 C.ar 1 <1> -0.0750 8 C8_____ 1.7131 1.2263 0.0000 C.ar 1 <1> -0.0840 9 C9_____ 3.0426 0.8335 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3952 -0.5159 0.0000 C.ar 1 <1> -0.1550 11 C11____ 2.4189 -1.4927 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.1037 -1.0987 0.0000 C.ar 1 <1> 0.3770 13 O13____ -0.0014 -1.9178 0.0000 O.3 1 <1> -0.7530 14 H14____ -1.4420 2.2838 0.0000 H 1 <1> 0.2240 15 H15____ 1.4503 2.2780 0.0000 H 1 <1> 0.2300 16 H16____ -3.8173 1.5964 0.0000 H 1 <1> 0.2050 17 H17____ -2.6808 -2.5585 0.0000 H 1 <1> 0.2430 18 H18____ -4.4398 -0.7837 0.0000 H 1 <1> 0.2090 19 H19____ 3.8274 1.5812 0.0000 H 1 <1> 0.2130 20 H20____ 4.4390 -0.8084 0.0000 H 1 <1> 0.2350 21 Cl21____ 2.8490 -3.1890 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF04_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -4.2377 0.9933 0.0000 C.ar 1 <1> -0.2260 2 C2_____ -2.9076 1.3828 0.0000 C.ar 1 <1> -0.0910 3 C3_____ -1.9286 0.3971 0.0000 C.ar 1 <1> -0.0970 4 C4_____ -2.3141 -0.9394 0.0000 C.ar 1 <1> 0.2980 5 C5_____ -3.6265 -1.3547 0.0000 C.ar 1 <1> -0.1620 6 C6_____ -4.5914 -0.3581 0.0000 C.ar 1 <1> -0.1970 7 C7_____ -0.4681 0.3952 0.0000 C.ar 1 <1> -0.0750 8 C8_____ 0.5131 1.3763 0.0000 C.ar 1 <1> -0.0840 9 C9_____ 1.8426 0.9835 0.0000 C.ar 1 <1> -0.2220 10 C10____ 2.1952 -0.3659 0.0000 C.ar 1 <1> -0.1550 11 C11____ 1.2189 -1.3427 0.0000 C.ar 1 <1> -0.3370 12 C12____ -0.0963 -0.9487 0.0000 C.ar 1 <1> 0.3770 13 O13____ -1.2013 -1.7678 0.0000 O.3 1 <1> -0.7530 14 H14____ -2.6420 2.4338 0.0000 H 1 <1> 0.2240 15 H15____ 0.2503 2.4280 0.0000 H 1 <1> 0.2300 16 H16____ -5.0173 1.7464 0.0000 H 1 <1> 0.2050 17 H17____ -3.8808 -2.4085 0.0000 H 1 <1> 0.2430 18 H18____ -5.6398 -0.6337 0.0000 H 1 <1> 0.2090 19 H19____ 2.6274 1.7312 0.0000 H 1 <1> 0.2130 20 H20____ 3.2390 -0.6584 0.0000 H 1 <1> 0.2350 21 Cl21____ 1.6490 -3.0390 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF04_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -4.2377 0.8433 0.0000 C.ar 1 <1> -0.2260 2 C2_____ -2.9076 1.2328 0.0000 C.ar 1 <1> -0.0910 3 C3_____ -1.9286 0.2471 0.0000 C.ar 1 <1> -0.0970 4 C4_____ -2.3141 -1.0894 0.0000 C.ar 1 <1> 0.2980 5 C5_____ -3.6265 -1.5047 0.0000 C.ar 1 <1> -0.1620 6 C6_____ -4.5914 -0.5081 0.0000 C.ar 1 <1> -0.1970 7 C7_____ -0.4681 0.2452 0.0000 C.ar 1 <1> -0.0750 8 C8_____ 0.5131 1.2263 0.0000 C.ar 1 <1> -0.0840 9 C9_____ 1.8426 0.8335 0.0000 C.ar 1 <1> -0.2220 10 C10____ 2.1952 -0.5159 0.0000 C.ar 1 <1> -0.1550 11 C11____ 1.2189 -1.4927 0.0000 C.ar 1 <1> -0.3370 12 C12____ -0.0963 -1.0987 0.0000 C.ar 1 <1> 0.3770 13 O13____ -1.2013 -1.9178 0.0000 O.3 1 <1> -0.7530 14 H14____ -2.6420 2.2838 0.0000 H 1 <1> 0.2240 15 H15____ 0.2503 2.2780 0.0000 H 1 <1> 0.2300 16 H16____ -5.0173 1.5964 0.0000 H 1 <1> 0.2050 17 H17____ -3.8808 -2.5585 0.0000 H 1 <1> 0.2430 18 H18____ -5.6398 -0.7837 0.0000 H 1 <1> 0.2090 19 H19____ 2.6274 1.5812 0.0000 H 1 <1> 0.2130 20 H20____ 3.2390 -0.8084 0.0000 H 1 <1> 0.2350 21 Cl21____ 1.6490 -3.1890 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF04_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0377 0.9933 0.0000 C.ar 1 <1> -0.2260 2 C2_____ -1.7076 1.3828 0.0000 C.ar 1 <1> -0.0910 3 C3_____ -0.7286 0.3971 0.0000 C.ar 1 <1> -0.0970 4 C4_____ -1.1141 -0.9394 0.0000 C.ar 1 <1> 0.2980 5 C5_____ -2.4265 -1.3547 0.0000 C.ar 1 <1> -0.1620 6 C6_____ -3.3914 -0.3581 0.0000 C.ar 1 <1> -0.1970 7 C7_____ 0.7319 0.3952 0.0000 C.ar 1 <1> -0.0750 8 C8_____ 1.7131 1.3763 0.0000 C.ar 1 <1> -0.0840 9 C9_____ 3.0426 0.9835 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3952 -0.3659 0.0000 C.ar 1 <1> -0.1550 11 C11____ 2.4189 -1.3427 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.1037 -0.9487 0.0000 C.ar 1 <1> 0.3770 13 O13____ -0.0014 -1.7678 0.0000 O.3 1 <1> -0.7530 14 H14____ -1.4420 2.4338 0.0000 H 1 <1> 0.2240 15 H15____ 1.4503 2.4280 0.0000 H 1 <1> 0.2300 16 H16____ -3.8173 1.7464 0.0000 H 1 <1> 0.2050 17 H17____ -2.6808 -2.4085 0.0000 H 1 <1> 0.2430 18 H18____ -4.4398 -0.6337 0.0000 H 1 <1> 0.2090 19 H19____ 3.8274 1.7312 0.0000 H 1 <1> 0.2130 20 H20____ 4.4390 -0.6584 0.0000 H 1 <1> 0.2350 21 Cl21____ 2.8490 -3.0390 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF04_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0388 0.8367 0.0000 C.ar 1 <1> -0.2260 2 C2_____ 1.7095 1.2291 0.0000 C.ar 1 <1> -0.0910 3 C3_____ 0.7284 0.2455 0.0000 C.ar 1 <1> -0.0970 4 C4_____ 1.1110 -1.0919 0.0000 C.ar 1 <1> 0.2980 5 C5_____ 2.4224 -1.5101 0.0000 C.ar 1 <1> -0.1620 6 C6_____ 3.3895 -0.5155 0.0000 C.ar 1 <1> -0.1970 7 C7_____ -0.7321 0.2469 0.0000 C.ar 1 <1> -0.0750 8 C8_____ -1.7111 1.2301 0.0000 C.ar 1 <1> -0.0840 9 C9_____ -3.0415 0.8402 0.0000 C.ar 1 <1> -0.2220 10 C10____ -3.3971 -0.5085 0.0000 C.ar 1 <1> -0.1550 11 C11____ -2.4229 -1.4874 0.0000 C.ar 1 <1> -0.3370 12 C12____ -1.1068 -1.0963 0.0000 C.ar 1 <1> 0.3770 13 O13____ -0.0036 -1.9178 0.0000 O.3 1 <1> -0.7530 14 H14____ 1.4462 2.2806 0.0000 H 1 <1> 0.2240 15 H15____ -1.4461 2.2812 0.0000 H 1 <1> 0.2300 16 H16____ 3.8201 1.5881 0.0000 H 1 <1> 0.2050 17 H17____ 2.6745 -2.5644 0.0000 H 1 <1> 0.2430 18 H18____ 4.4373 -0.7934 0.0000 H 1 <1> 0.2090 19 H19____ -3.8247 1.5896 0.0000 H 1 <1> 0.2130 20 H20____ -4.4415 -0.7987 0.0000 H 1 <1> 0.2350 21 Cl21____ -2.8568 -3.1828 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF04_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8388 0.9867 0.0000 C.ar 1 <1> -0.2260 2 C2_____ 0.5095 1.3791 0.0000 C.ar 1 <1> -0.0910 3 C3_____ -0.4716 0.3955 0.0000 C.ar 1 <1> -0.0970 4 C4_____ -0.0890 -0.9419 0.0000 C.ar 1 <1> 0.2980 5 C5_____ 1.2224 -1.3601 0.0000 C.ar 1 <1> -0.1620 6 C6_____ 2.1895 -0.3655 0.0000 C.ar 1 <1> -0.1970 7 C7_____ -1.9321 0.3969 0.0000 C.ar 1 <1> -0.0750 8 C8_____ -2.9112 1.3801 0.0000 C.ar 1 <1> -0.0840 9 C9_____ -4.2415 0.9902 0.0000 C.ar 1 <1> -0.2220 10 C10____ -4.5971 -0.3585 0.0000 C.ar 1 <1> -0.1550 11 C11____ -3.6229 -1.3374 0.0000 C.ar 1 <1> -0.3370 12 C12____ -2.3068 -0.9463 0.0000 C.ar 1 <1> 0.3770 13 O13____ -1.2036 -1.7678 0.0000 O.3 1 <1> -0.7530 14 H14____ 0.2462 2.4306 0.0000 H 1 <1> 0.2240 15 H15____ -2.6461 2.4312 0.0000 H 1 <1> 0.2300 16 H16____ 2.6201 1.7381 0.0000 H 1 <1> 0.2050 17 H17____ 1.4745 -2.4144 0.0000 H 1 <1> 0.2430 18 H18____ 3.2373 -0.6434 0.0000 H 1 <1> 0.2090 19 H19____ -5.0247 1.7396 0.0000 H 1 <1> 0.2130 20 H20____ -5.6415 -0.6487 0.0000 H 1 <1> 0.2350 21 Cl21____ -4.0568 -3.0328 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF04_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8388 0.8367 0.0000 C.ar 1 <1> -0.2260 2 C2_____ 0.5095 1.2291 0.0000 C.ar 1 <1> -0.0910 3 C3_____ -0.4716 0.2455 0.0000 C.ar 1 <1> -0.0970 4 C4_____ -0.0890 -1.0919 0.0000 C.ar 1 <1> 0.2980 5 C5_____ 1.2224 -1.5101 0.0000 C.ar 1 <1> -0.1620 6 C6_____ 2.1895 -0.5155 0.0000 C.ar 1 <1> -0.1970 7 C7_____ -1.9321 0.2469 0.0000 C.ar 1 <1> -0.0750 8 C8_____ -2.9112 1.2301 0.0000 C.ar 1 <1> -0.0840 9 C9_____ -4.2415 0.8402 0.0000 C.ar 1 <1> -0.2220 10 C10____ -4.5971 -0.5085 0.0000 C.ar 1 <1> -0.1550 11 C11____ -3.6229 -1.4874 0.0000 C.ar 1 <1> -0.3370 12 C12____ -2.3068 -1.0963 0.0000 C.ar 1 <1> 0.3770 13 O13____ -1.2036 -1.9178 0.0000 O.3 1 <1> -0.7530 14 H14____ 0.2462 2.2806 0.0000 H 1 <1> 0.2240 15 H15____ -2.6461 2.2812 0.0000 H 1 <1> 0.2300 16 H16____ 2.6201 1.5881 0.0000 H 1 <1> 0.2050 17 H17____ 1.4745 -2.5644 0.0000 H 1 <1> 0.2430 18 H18____ 3.2373 -0.7934 0.0000 H 1 <1> 0.2090 19 H19____ -5.0247 1.5896 0.0000 H 1 <1> 0.2130 20 H20____ -5.6415 -0.7987 0.0000 H 1 <1> 0.2350 21 Cl21____ -4.0568 -3.1828 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF04_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0388 0.9867 0.0000 C.ar 1 <1> -0.2260 2 C2_____ 1.7095 1.3791 0.0000 C.ar 1 <1> -0.0910 3 C3_____ 0.7284 0.3955 0.0000 C.ar 1 <1> -0.0970 4 C4_____ 1.1110 -0.9419 0.0000 C.ar 1 <1> 0.2980 5 C5_____ 2.4224 -1.3601 0.0000 C.ar 1 <1> -0.1620 6 C6_____ 3.3895 -0.3655 0.0000 C.ar 1 <1> -0.1970 7 C7_____ -0.7321 0.3969 0.0000 C.ar 1 <1> -0.0750 8 C8_____ -1.7111 1.3801 0.0000 C.ar 1 <1> -0.0840 9 C9_____ -3.0415 0.9902 0.0000 C.ar 1 <1> -0.2220 10 C10____ -3.3971 -0.3585 0.0000 C.ar 1 <1> -0.1550 11 C11____ -2.4229 -1.3374 0.0000 C.ar 1 <1> -0.3370 12 C12____ -1.1068 -0.9463 0.0000 C.ar 1 <1> 0.3770 13 O13____ -0.0036 -1.7678 0.0000 O.3 1 <1> -0.7530 14 H14____ 1.4462 2.4306 0.0000 H 1 <1> 0.2240 15 H15____ -1.4461 2.4312 0.0000 H 1 <1> 0.2300 16 H16____ 3.8201 1.7381 0.0000 H 1 <1> 0.2050 17 H17____ 2.6745 -2.4144 0.0000 H 1 <1> 0.2430 18 H18____ 4.4373 -0.6434 0.0000 H 1 <1> 0.2090 19 H19____ -3.8247 1.7396 0.0000 H 1 <1> 0.2130 20 H20____ -4.4415 -0.6487 0.0000 H 1 <1> 0.2350 21 Cl21____ -2.8568 -3.0328 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF04_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0356 -1.1158 0.0000 C.ar 1 <1> -0.2260 2 C2_____ 1.7050 -1.5039 0.0000 C.ar 1 <1> -0.0910 3 C3_____ 0.7272 -0.5171 0.0000 C.ar 1 <1> -0.0970 4 C4_____ 1.1141 0.8190 0.0000 C.ar 1 <1> 0.2980 5 C5_____ 2.4269 1.2329 0.0000 C.ar 1 <1> -0.1620 6 C6_____ 3.3908 0.2352 0.0000 C.ar 1 <1> -0.1970 7 C7_____ -0.7334 -0.5136 0.0000 C.ar 1 <1> -0.0750 8 C8_____ -1.7156 -1.4936 0.0000 C.ar 1 <1> -0.0840 9 C9_____ -3.0447 -1.0993 0.0000 C.ar 1 <1> -0.2220 10 C10____ -3.3958 0.2505 0.0000 C.ar 1 <1> -0.1550 11 C11____ -2.4184 1.2262 0.0000 C.ar 1 <1> -0.3370 12 C12____ -1.1037 0.8308 0.0000 C.ar 1 <1> 0.3770 13 O13____ 0.0023 1.6486 0.0000 O.3 1 <1> -0.7530 14 H14____ 1.4383 -2.5545 0.0000 H 1 <1> 0.2240 15 H15____ -1.4540 -2.5455 0.0000 H 1 <1> 0.2300 16 H16____ 3.8144 -1.8698 0.0000 H 1 <1> 0.2050 17 H17____ 2.6824 2.2864 0.0000 H 1 <1> 0.2430 18 H18____ 4.4395 0.5097 0.0000 H 1 <1> 0.2090 19 H19____ -3.8304 -1.8462 0.0000 H 1 <1> 0.2130 20 H20____ -4.4393 0.5442 0.0000 H 1 <1> 0.2350 21 Cl21____ -2.8467 2.9230 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF04_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8356 -2.1658 0.0000 C.ar 1 <1> -0.2260 2 C2_____ 0.5050 -2.5539 0.0000 C.ar 1 <1> -0.0910 3 C3_____ -0.4728 -1.5671 0.0000 C.ar 1 <1> -0.0970 4 C4_____ -0.0859 -0.2310 0.0000 C.ar 1 <1> 0.2980 5 C5_____ 1.2269 0.1829 0.0000 C.ar 1 <1> -0.1620 6 C6_____ 2.1908 -0.8148 0.0000 C.ar 1 <1> -0.1970 7 C7_____ -1.9334 -1.5636 0.0000 C.ar 1 <1> -0.0750 8 C8_____ -2.9156 -2.5436 0.0000 C.ar 1 <1> -0.0840 9 C9_____ -4.2447 -2.1493 0.0000 C.ar 1 <1> -0.2220 10 C10____ -4.5958 -0.7995 0.0000 C.ar 1 <1> -0.1550 11 C11____ -3.6184 0.1762 0.0000 C.ar 1 <1> -0.3370 12 C12____ -2.3037 -0.2192 0.0000 C.ar 1 <1> 0.3770 13 O13____ -1.1977 0.5986 0.0000 O.3 1 <1> -0.7530 14 H14____ 0.2383 -3.6045 0.0000 H 1 <1> 0.2240 15 H15____ -2.6540 -3.5955 0.0000 H 1 <1> 0.2300 16 H16____ 2.6144 -2.9198 0.0000 H 1 <1> 0.2050 17 H17____ 1.4824 1.2364 0.0000 H 1 <1> 0.2430 18 H18____ 3.2395 -0.5403 0.0000 H 1 <1> 0.2090 19 H19____ -5.0304 -2.8962 0.0000 H 1 <1> 0.2130 20 H20____ -5.6393 -0.5058 0.0000 H 1 <1> 0.2350 21 Cl21____ -4.0467 1.8730 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF04_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8356 -1.1158 0.0000 C.ar 1 <1> -0.2260 2 C2_____ 0.5050 -1.5039 0.0000 C.ar 1 <1> -0.0910 3 C3_____ -0.4728 -0.5171 0.0000 C.ar 1 <1> -0.0970 4 C4_____ -0.0859 0.8190 0.0000 C.ar 1 <1> 0.2980 5 C5_____ 1.2269 1.2329 0.0000 C.ar 1 <1> -0.1620 6 C6_____ 2.1908 0.2352 0.0000 C.ar 1 <1> -0.1970 7 C7_____ -1.9334 -0.5136 0.0000 C.ar 1 <1> -0.0750 8 C8_____ -2.9156 -1.4936 0.0000 C.ar 1 <1> -0.0840 9 C9_____ -4.2447 -1.0993 0.0000 C.ar 1 <1> -0.2220 10 C10____ -4.5958 0.2505 0.0000 C.ar 1 <1> -0.1550 11 C11____ -3.6184 1.2262 0.0000 C.ar 1 <1> -0.3370 12 C12____ -2.3037 0.8308 0.0000 C.ar 1 <1> 0.3770 13 O13____ -1.1977 1.6486 0.0000 O.3 1 <1> -0.7530 14 H14____ 0.2383 -2.5545 0.0000 H 1 <1> 0.2240 15 H15____ -2.6540 -2.5455 0.0000 H 1 <1> 0.2300 16 H16____ 2.6144 -1.8698 0.0000 H 1 <1> 0.2050 17 H17____ 1.4824 2.2864 0.0000 H 1 <1> 0.2430 18 H18____ 3.2395 0.5097 0.0000 H 1 <1> 0.2090 19 H19____ -5.0304 -1.8462 0.0000 H 1 <1> 0.2130 20 H20____ -5.6393 0.5442 0.0000 H 1 <1> 0.2350 21 Cl21____ -4.0467 2.9230 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF04_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0356 -2.1658 0.0000 C.ar 1 <1> -0.2260 2 C2_____ 1.7050 -2.5539 0.0000 C.ar 1 <1> -0.0910 3 C3_____ 0.7272 -1.5671 0.0000 C.ar 1 <1> -0.0970 4 C4_____ 1.1141 -0.2310 0.0000 C.ar 1 <1> 0.2980 5 C5_____ 2.4269 0.1829 0.0000 C.ar 1 <1> -0.1620 6 C6_____ 3.3908 -0.8148 0.0000 C.ar 1 <1> -0.1970 7 C7_____ -0.7334 -1.5636 0.0000 C.ar 1 <1> -0.0750 8 C8_____ -1.7156 -2.5436 0.0000 C.ar 1 <1> -0.0840 9 C9_____ -3.0447 -2.1493 0.0000 C.ar 1 <1> -0.2220 10 C10____ -3.3958 -0.7995 0.0000 C.ar 1 <1> -0.1550 11 C11____ -2.4184 0.1762 0.0000 C.ar 1 <1> -0.3370 12 C12____ -1.1037 -0.2192 0.0000 C.ar 1 <1> 0.3770 13 O13____ 0.0023 0.5986 0.0000 O.3 1 <1> -0.7530 14 H14____ 1.4383 -3.6045 0.0000 H 1 <1> 0.2240 15 H15____ -1.4540 -3.5955 0.0000 H 1 <1> 0.2300 16 H16____ 3.8144 -2.9198 0.0000 H 1 <1> 0.2050 17 H17____ 2.6824 1.2364 0.0000 H 1 <1> 0.2430 18 H18____ 4.4395 -0.5403 0.0000 H 1 <1> 0.2090 19 H19____ -3.8304 -2.8962 0.0000 H 1 <1> 0.2130 20 H20____ -4.4393 -0.5058 0.0000 H 1 <1> 0.2350 21 Cl21____ -2.8467 1.8730 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF04_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0388 -1.1091 0.0000 C.ar 1 <1> -0.2260 2 C2_____ -1.7091 -1.5001 0.0000 C.ar 1 <1> -0.0910 3 C3_____ -0.7290 -0.5155 0.0000 C.ar 1 <1> -0.0970 4 C4_____ -1.1131 0.8215 0.0000 C.ar 1 <1> 0.2980 5 C5_____ -2.4250 1.2382 0.0000 C.ar 1 <1> -0.1620 6 C6_____ -3.3910 0.2427 0.0000 C.ar 1 <1> -0.1970 7 C7_____ 0.7315 -0.5152 0.0000 C.ar 1 <1> -0.0750 8 C8_____ 1.7116 -1.4973 0.0000 C.ar 1 <1> -0.0840 9 C9_____ 3.0415 -1.1060 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3956 0.2430 0.0000 C.ar 1 <1> -0.1550 11 C11____ 2.4204 1.2209 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.1047 0.8284 0.0000 C.ar 1 <1> 0.3770 13 O13____ 0.0006 1.6486 0.0000 O.3 1 <1> -0.7530 14 H14____ -1.4446 -2.5514 0.0000 H 1 <1> 0.2240 15 H15____ 1.4477 -2.5487 0.0000 H 1 <1> 0.2300 16 H16____ -3.8192 -1.8614 0.0000 H 1 <1> 0.2050 17 H17____ -2.6782 2.2923 0.0000 H 1 <1> 0.2430 18 H18____ -4.4391 0.5194 0.0000 H 1 <1> 0.2090 19 H19____ 3.8256 -1.8546 0.0000 H 1 <1> 0.2130 20 H20____ 4.4397 0.5344 0.0000 H 1 <1> 0.2350 21 Cl21____ 2.8524 2.9168 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF04_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -4.2388 -2.1591 0.0000 C.ar 1 <1> -0.2260 2 C2_____ -2.9091 -2.5501 0.0000 C.ar 1 <1> -0.0910 3 C3_____ -1.9290 -1.5655 0.0000 C.ar 1 <1> -0.0970 4 C4_____ -2.3131 -0.2285 0.0000 C.ar 1 <1> 0.2980 5 C5_____ -3.6250 0.1882 0.0000 C.ar 1 <1> -0.1620 6 C6_____ -4.5910 -0.8073 0.0000 C.ar 1 <1> -0.1970 7 C7_____ -0.4685 -1.5652 0.0000 C.ar 1 <1> -0.0750 8 C8_____ 0.5116 -2.5473 0.0000 C.ar 1 <1> -0.0840 9 C9_____ 1.8415 -2.1560 0.0000 C.ar 1 <1> -0.2220 10 C10____ 2.1956 -0.8070 0.0000 C.ar 1 <1> -0.1550 11 C11____ 1.2204 0.1709 0.0000 C.ar 1 <1> -0.3370 12 C12____ -0.0953 -0.2216 0.0000 C.ar 1 <1> 0.3770 13 O13____ -1.1994 0.5986 0.0000 O.3 1 <1> -0.7530 14 H14____ -2.6446 -3.6014 0.0000 H 1 <1> 0.2240 15 H15____ 0.2477 -3.5987 0.0000 H 1 <1> 0.2300 16 H16____ -5.0192 -2.9114 0.0000 H 1 <1> 0.2050 17 H17____ -3.8782 1.2423 0.0000 H 1 <1> 0.2430 18 H18____ -5.6391 -0.5306 0.0000 H 1 <1> 0.2090 19 H19____ 2.6256 -2.9046 0.0000 H 1 <1> 0.2130 20 H20____ 3.2397 -0.5156 0.0000 H 1 <1> 0.2350 21 Cl21____ 1.6524 1.8668 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF04_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -4.2388 -1.1091 0.0000 C.ar 1 <1> -0.2260 2 C2_____ -2.9091 -1.5001 0.0000 C.ar 1 <1> -0.0910 3 C3_____ -1.9290 -0.5155 0.0000 C.ar 1 <1> -0.0970 4 C4_____ -2.3131 0.8215 0.0000 C.ar 1 <1> 0.2980 5 C5_____ -3.6250 1.2382 0.0000 C.ar 1 <1> -0.1620 6 C6_____ -4.5910 0.2427 0.0000 C.ar 1 <1> -0.1970 7 C7_____ -0.4685 -0.5152 0.0000 C.ar 1 <1> -0.0750 8 C8_____ 0.5116 -1.4973 0.0000 C.ar 1 <1> -0.0840 9 C9_____ 1.8415 -1.1060 0.0000 C.ar 1 <1> -0.2220 10 C10____ 2.1956 0.2430 0.0000 C.ar 1 <1> -0.1550 11 C11____ 1.2204 1.2209 0.0000 C.ar 1 <1> -0.3370 12 C12____ -0.0953 0.8284 0.0000 C.ar 1 <1> 0.3770 13 O13____ -1.1994 1.6486 0.0000 O.3 1 <1> -0.7530 14 H14____ -2.6446 -2.5514 0.0000 H 1 <1> 0.2240 15 H15____ 0.2477 -2.5487 0.0000 H 1 <1> 0.2300 16 H16____ -5.0192 -1.8614 0.0000 H 1 <1> 0.2050 17 H17____ -3.8782 2.2923 0.0000 H 1 <1> 0.2430 18 H18____ -5.6391 0.5194 0.0000 H 1 <1> 0.2090 19 H19____ 2.6256 -1.8546 0.0000 H 1 <1> 0.2130 20 H20____ 3.2397 0.5344 0.0000 H 1 <1> 0.2350 21 Cl21____ 1.6524 2.9168 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF04_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF04_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0388 -2.1591 0.0000 C.ar 1 <1> -0.2260 2 C2_____ -1.7091 -2.5501 0.0000 C.ar 1 <1> -0.0910 3 C3_____ -0.7290 -1.5655 0.0000 C.ar 1 <1> -0.0970 4 C4_____ -1.1131 -0.2285 0.0000 C.ar 1 <1> 0.2980 5 C5_____ -2.4250 0.1882 0.0000 C.ar 1 <1> -0.1620 6 C6_____ -3.3910 -0.8073 0.0000 C.ar 1 <1> -0.1970 7 C7_____ 0.7315 -1.5652 0.0000 C.ar 1 <1> -0.0750 8 C8_____ 1.7116 -2.5473 0.0000 C.ar 1 <1> -0.0840 9 C9_____ 3.0415 -2.1560 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3956 -0.8070 0.0000 C.ar 1 <1> -0.1550 11 C11____ 2.4204 0.1709 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.1047 -0.2216 0.0000 C.ar 1 <1> 0.3770 13 O13____ 0.0006 0.5986 0.0000 O.3 1 <1> -0.7530 14 H14____ -1.4446 -3.6014 0.0000 H 1 <1> 0.2240 15 H15____ 1.4477 -3.5987 0.0000 H 1 <1> 0.2300 16 H16____ -3.8192 -2.9114 0.0000 H 1 <1> 0.2050 17 H17____ -2.6782 1.2423 0.0000 H 1 <1> 0.2430 18 H18____ -4.4391 -0.5306 0.0000 H 1 <1> 0.2090 19 H19____ 3.8256 -2.9046 0.0000 H 1 <1> 0.2130 20 H20____ 4.4397 -0.5156 0.0000 H 1 <1> 0.2350 21 Cl21____ 2.8524 1.8668 0.0000 Cl 1 <1> 0.1660 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 15 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF05_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0361 0.8415 0.0000 C.ar 1 <1> -0.3230 2 C2_____ 1.7096 1.2330 0.0000 C.ar 1 <1> -0.0280 3 C3_____ 0.7296 0.2548 0.0000 C.ar 1 <1> -0.0910 4 C4_____ 1.1119 -1.0836 0.0000 C.ar 1 <1> 0.3100 5 C5_____ 2.4229 -1.4937 0.0000 C.ar 1 <1> -0.1010 6 C6_____ 3.3872 -0.5012 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -0.7297 0.2554 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -1.7116 1.2381 0.0000 C.ar 1 <1> -0.0830 9 C9_____ -3.0399 0.8434 0.0000 C.ar 1 <1> -0.2270 10 C10____ -3.3883 -0.5095 0.0000 C.ar 1 <1> -0.1950 11 C11____ -2.4202 -1.5030 0.0000 C.ar 1 <1> -0.1640 12 C12____ -1.1093 -1.0836 0.0000 C.ar 1 <1> 0.2940 13 O13____ 0.0076 -1.9084 0.0000 O.3 1 <1> -0.7650 14 Cl14____ 5.0630 -1.0052 0.0000 Cl 1 <1> 0.1650 15 Cl15____ 4.2530 2.0991 0.0000 Cl 1 <1> 0.1560 16 H16____ 1.4621 2.2883 0.0000 H 1 <1> 0.2630 17 H17____ 2.6928 -2.5436 0.0000 H 1 <1> 0.2760 18 H18____ -2.6719 -2.5574 0.0000 H 1 <1> 0.2430 19 H19____ -4.4357 -0.7888 0.0000 H 1 <1> 0.2120 20 H20____ -3.8225 1.5935 0.0000 H 1 <1> 0.2090 21 H21____ -1.4500 2.2900 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF05_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8361 0.6115 0.0000 C.ar 1 <1> -0.3230 2 C2_____ 0.5096 1.0030 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.4704 0.0248 0.0000 C.ar 1 <1> -0.0910 4 C4_____ -0.0881 -1.3136 0.0000 C.ar 1 <1> 0.3100 5 C5_____ 1.2229 -1.7237 0.0000 C.ar 1 <1> -0.1010 6 C6_____ 2.1872 -0.7312 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -1.9297 0.0254 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -2.9116 1.0081 0.0000 C.ar 1 <1> -0.0830 9 C9_____ -4.2399 0.6134 0.0000 C.ar 1 <1> -0.2270 10 C10____ -4.5883 -0.7395 0.0000 C.ar 1 <1> -0.1950 11 C11____ -3.6202 -1.7330 0.0000 C.ar 1 <1> -0.1640 12 C12____ -2.3093 -1.3136 0.0000 C.ar 1 <1> 0.2940 13 O13____ -1.1924 -2.1384 0.0000 O.3 1 <1> -0.7650 14 Cl14____ 3.8630 -1.2352 0.0000 Cl 1 <1> 0.1650 15 Cl15____ 3.0530 1.8691 0.0000 Cl 1 <1> 0.1560 16 H16____ 0.2621 2.0583 0.0000 H 1 <1> 0.2630 17 H17____ 1.4928 -2.7736 0.0000 H 1 <1> 0.2760 18 H18____ -3.8719 -2.7874 0.0000 H 1 <1> 0.2430 19 H19____ -5.6357 -1.0188 0.0000 H 1 <1> 0.2120 20 H20____ -5.0225 1.3635 0.0000 H 1 <1> 0.2090 21 H21____ -2.6500 2.0600 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF05_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8361 0.8415 0.0000 C.ar 1 <1> -0.3230 2 C2_____ 0.5096 1.2330 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.4704 0.2548 0.0000 C.ar 1 <1> -0.0910 4 C4_____ -0.0881 -1.0836 0.0000 C.ar 1 <1> 0.3100 5 C5_____ 1.2229 -1.4937 0.0000 C.ar 1 <1> -0.1010 6 C6_____ 2.1872 -0.5012 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -1.9297 0.2554 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -2.9116 1.2381 0.0000 C.ar 1 <1> -0.0830 9 C9_____ -4.2399 0.8434 0.0000 C.ar 1 <1> -0.2270 10 C10____ -4.5883 -0.5095 0.0000 C.ar 1 <1> -0.1950 11 C11____ -3.6202 -1.5030 0.0000 C.ar 1 <1> -0.1640 12 C12____ -2.3093 -1.0836 0.0000 C.ar 1 <1> 0.2940 13 O13____ -1.1924 -1.9084 0.0000 O.3 1 <1> -0.7650 14 Cl14____ 3.8630 -1.0052 0.0000 Cl 1 <1> 0.1650 15 Cl15____ 3.0530 2.0991 0.0000 Cl 1 <1> 0.1560 16 H16____ 0.2621 2.2883 0.0000 H 1 <1> 0.2630 17 H17____ 1.4928 -2.5436 0.0000 H 1 <1> 0.2760 18 H18____ -3.8719 -2.5574 0.0000 H 1 <1> 0.2430 19 H19____ -5.6357 -0.7888 0.0000 H 1 <1> 0.2120 20 H20____ -5.0225 1.5935 0.0000 H 1 <1> 0.2090 21 H21____ -2.6500 2.2900 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF05_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0361 0.6115 0.0000 C.ar 1 <1> -0.3230 2 C2_____ 1.7096 1.0030 0.0000 C.ar 1 <1> -0.0280 3 C3_____ 0.7296 0.0248 0.0000 C.ar 1 <1> -0.0910 4 C4_____ 1.1119 -1.3136 0.0000 C.ar 1 <1> 0.3100 5 C5_____ 2.4229 -1.7237 0.0000 C.ar 1 <1> -0.1010 6 C6_____ 3.3872 -0.7312 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -0.7297 0.0254 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -1.7116 1.0081 0.0000 C.ar 1 <1> -0.0830 9 C9_____ -3.0399 0.6134 0.0000 C.ar 1 <1> -0.2270 10 C10____ -3.3883 -0.7395 0.0000 C.ar 1 <1> -0.1950 11 C11____ -2.4202 -1.7330 0.0000 C.ar 1 <1> -0.1640 12 C12____ -1.1093 -1.3136 0.0000 C.ar 1 <1> 0.2940 13 O13____ 0.0076 -2.1384 0.0000 O.3 1 <1> -0.7650 14 Cl14____ 5.0630 -1.2352 0.0000 Cl 1 <1> 0.1650 15 Cl15____ 4.2530 1.8691 0.0000 Cl 1 <1> 0.1560 16 H16____ 1.4621 2.0583 0.0000 H 1 <1> 0.2630 17 H17____ 2.6928 -2.7736 0.0000 H 1 <1> 0.2760 18 H18____ -2.6719 -2.7874 0.0000 H 1 <1> 0.2430 19 H19____ -4.4357 -1.0188 0.0000 H 1 <1> 0.2120 20 H20____ -3.8225 1.3635 0.0000 H 1 <1> 0.2090 21 H21____ -1.4500 2.0600 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF05_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0358 0.8414 0.0000 C.ar 1 <1> -0.3230 2 C2_____ -1.7093 1.2329 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.7292 0.2548 0.0000 C.ar 1 <1> -0.0910 4 C4_____ -1.1115 -1.0837 0.0000 C.ar 1 <1> 0.3100 5 C5_____ -2.4225 -1.4938 0.0000 C.ar 1 <1> -0.1010 6 C6_____ -3.3868 -0.5014 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7300 0.2554 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.7119 1.2381 0.0000 C.ar 1 <1> -0.0830 9 C9_____ 3.0402 0.8435 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3886 -0.5093 0.0000 C.ar 1 <1> -0.1950 11 C11____ 2.4206 -1.5029 0.0000 C.ar 1 <1> -0.1640 12 C12____ 1.1097 -1.0835 0.0000 C.ar 1 <1> 0.2940 13 O13____ -0.0072 -1.9084 0.0000 O.3 1 <1> -0.7650 14 Cl14____ -5.0626 -1.0054 0.0000 Cl 1 <1> 0.1650 15 Cl15____ -4.2528 2.0990 0.0000 Cl 1 <1> 0.1560 16 H16____ -1.4619 2.2883 0.0000 H 1 <1> 0.2630 17 H17____ -2.6923 -2.5437 0.0000 H 1 <1> 0.2760 18 H18____ 2.6724 -2.5573 0.0000 H 1 <1> 0.2430 19 H19____ 4.4360 -0.7885 0.0000 H 1 <1> 0.2120 20 H20____ 3.8227 1.5936 0.0000 H 1 <1> 0.2090 21 H21____ 1.4503 2.2901 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF05_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0558 0.6114 0.0000 C.ar 1 <1> -0.3230 2 C2_____ -1.7293 1.0029 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.7492 0.0248 0.0000 C.ar 1 <1> -0.0910 4 C4_____ -1.1315 -1.3137 0.0000 C.ar 1 <1> 0.3100 5 C5_____ -2.4425 -1.7238 0.0000 C.ar 1 <1> -0.1010 6 C6_____ -3.4068 -0.7314 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7100 0.0254 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.6919 1.0081 0.0000 C.ar 1 <1> -0.0830 9 C9_____ 3.0202 0.6135 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3686 -0.7393 0.0000 C.ar 1 <1> -0.1950 11 C11____ 2.4006 -1.7329 0.0000 C.ar 1 <1> -0.1640 12 C12____ 1.0897 -1.3135 0.0000 C.ar 1 <1> 0.2940 13 O13____ -0.0272 -2.1384 0.0000 O.3 1 <1> -0.7650 14 Cl14____ -5.0826 -1.2354 0.0000 Cl 1 <1> 0.1650 15 Cl15____ -4.2728 1.8690 0.0000 Cl 1 <1> 0.1560 16 H16____ -1.4819 2.0583 0.0000 H 1 <1> 0.2630 17 H17____ -2.7123 -2.7737 0.0000 H 1 <1> 0.2760 18 H18____ 2.6524 -2.7873 0.0000 H 1 <1> 0.2430 19 H19____ 4.4160 -1.0185 0.0000 H 1 <1> 0.2120 20 H20____ 3.8027 1.3636 0.0000 H 1 <1> 0.2090 21 H21____ 1.4303 2.0601 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF05_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0558 0.8414 0.0000 C.ar 1 <1> -0.3230 2 C2_____ -1.7293 1.2329 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.7492 0.2548 0.0000 C.ar 1 <1> -0.0910 4 C4_____ -1.1315 -1.0837 0.0000 C.ar 1 <1> 0.3100 5 C5_____ -2.4425 -1.4938 0.0000 C.ar 1 <1> -0.1010 6 C6_____ -3.4068 -0.5014 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7100 0.2554 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.6919 1.2381 0.0000 C.ar 1 <1> -0.0830 9 C9_____ 3.0202 0.8435 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3686 -0.5093 0.0000 C.ar 1 <1> -0.1950 11 C11____ 2.4006 -1.5029 0.0000 C.ar 1 <1> -0.1640 12 C12____ 1.0897 -1.0835 0.0000 C.ar 1 <1> 0.2940 13 O13____ -0.0272 -1.9084 0.0000 O.3 1 <1> -0.7650 14 Cl14____ -5.0826 -1.0054 0.0000 Cl 1 <1> 0.1650 15 Cl15____ -4.2728 2.0990 0.0000 Cl 1 <1> 0.1560 16 H16____ -1.4819 2.2883 0.0000 H 1 <1> 0.2630 17 H17____ -2.7123 -2.5437 0.0000 H 1 <1> 0.2760 18 H18____ 2.6524 -2.5573 0.0000 H 1 <1> 0.2430 19 H19____ 4.4160 -0.7885 0.0000 H 1 <1> 0.2120 20 H20____ 3.8027 1.5936 0.0000 H 1 <1> 0.2090 21 H21____ 1.4303 2.2901 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF05_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0358 0.6114 0.0000 C.ar 1 <1> -0.3230 2 C2_____ -1.7093 1.0029 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.7292 0.0248 0.0000 C.ar 1 <1> -0.0910 4 C4_____ -1.1115 -1.3137 0.0000 C.ar 1 <1> 0.3100 5 C5_____ -2.4225 -1.7238 0.0000 C.ar 1 <1> -0.1010 6 C6_____ -3.3868 -0.7314 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7300 0.0254 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.7119 1.0081 0.0000 C.ar 1 <1> -0.0830 9 C9_____ 3.0402 0.6135 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3886 -0.7393 0.0000 C.ar 1 <1> -0.1950 11 C11____ 2.4206 -1.7329 0.0000 C.ar 1 <1> -0.1640 12 C12____ 1.1097 -1.3135 0.0000 C.ar 1 <1> 0.2940 13 O13____ -0.0072 -2.1384 0.0000 O.3 1 <1> -0.7650 14 Cl14____ -5.0626 -1.2354 0.0000 Cl 1 <1> 0.1650 15 Cl15____ -4.2528 1.8690 0.0000 Cl 1 <1> 0.1560 16 H16____ -1.4619 2.0583 0.0000 H 1 <1> 0.2630 17 H17____ -2.6923 -2.7737 0.0000 H 1 <1> 0.2760 18 H18____ 2.6724 -2.7873 0.0000 H 1 <1> 0.2430 19 H19____ 4.4360 -1.0185 0.0000 H 1 <1> 0.2120 20 H20____ 3.8227 1.3636 0.0000 H 1 <1> 0.2090 21 H21____ 1.4503 2.0601 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF05_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0365 -1.1020 0.0000 C.ar 1 <1> -0.3230 2 C2_____ -1.7104 -1.4945 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.7295 -0.5171 0.0000 C.ar 1 <1> -0.0910 4 C4_____ -1.1108 0.8217 0.0000 C.ar 1 <1> 0.3100 5 C5_____ -2.4215 1.2328 0.0000 C.ar 1 <1> -0.1010 6 C6_____ -3.3865 0.2411 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7297 -0.5188 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.7109 -1.5022 0.0000 C.ar 1 <1> -0.0830 9 C9_____ 3.0395 -1.1086 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3889 0.2440 0.0000 C.ar 1 <1> -0.1950 11 C11____ 2.4216 1.2383 0.0000 C.ar 1 <1> -0.1640 12 C12____ 1.1104 0.8198 0.0000 C.ar 1 <1> 0.2940 13 O13____ -0.0059 1.6456 0.0000 O.3 1 <1> -0.7650 14 Cl14____ -5.0620 0.7463 0.0000 Cl 1 <1> 0.1650 15 Cl15____ -4.2544 -2.3587 0.0000 Cl 1 <1> 0.1560 16 H16____ -1.4637 -2.5500 0.0000 H 1 <1> 0.2630 17 H17____ -2.6906 2.2828 0.0000 H 1 <1> 0.2760 18 H18____ 2.6742 2.2924 0.0000 H 1 <1> 0.2430 19 H19____ 4.4365 0.5224 0.0000 H 1 <1> 0.2120 20 H20____ 3.8215 -1.8593 0.0000 H 1 <1> 0.2090 21 H21____ 1.4485 -2.5540 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF05_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0565 -0.9520 0.0000 C.ar 1 <1> -0.3230 2 C2_____ -1.7304 -1.3445 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.7495 -0.3671 0.0000 C.ar 1 <1> -0.0910 4 C4_____ -1.1308 0.9717 0.0000 C.ar 1 <1> 0.3100 5 C5_____ -2.4415 1.3828 0.0000 C.ar 1 <1> -0.1010 6 C6_____ -3.4065 0.3911 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7097 -0.3688 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.6909 -1.3522 0.0000 C.ar 1 <1> -0.0830 9 C9_____ 3.0195 -0.9586 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3689 0.3940 0.0000 C.ar 1 <1> -0.1950 11 C11____ 2.4016 1.3883 0.0000 C.ar 1 <1> -0.1640 12 C12____ 1.0904 0.9698 0.0000 C.ar 1 <1> 0.2940 13 O13____ -0.0259 1.7956 0.0000 O.3 1 <1> -0.7650 14 Cl14____ -5.0820 0.8963 0.0000 Cl 1 <1> 0.1650 15 Cl15____ -4.2744 -2.2087 0.0000 Cl 1 <1> 0.1560 16 H16____ -1.4837 -2.4000 0.0000 H 1 <1> 0.2630 17 H17____ -2.7106 2.4328 0.0000 H 1 <1> 0.2760 18 H18____ 2.6542 2.4424 0.0000 H 1 <1> 0.2430 19 H19____ 4.4165 0.6724 0.0000 H 1 <1> 0.2120 20 H20____ 3.8015 -1.7093 0.0000 H 1 <1> 0.2090 21 H21____ 1.4285 -2.4040 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF05_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0565 -1.1020 0.0000 C.ar 1 <1> -0.3230 2 C2_____ -1.7304 -1.4945 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.7495 -0.5171 0.0000 C.ar 1 <1> -0.0910 4 C4_____ -1.1308 0.8217 0.0000 C.ar 1 <1> 0.3100 5 C5_____ -2.4415 1.2328 0.0000 C.ar 1 <1> -0.1010 6 C6_____ -3.4065 0.2411 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7097 -0.5188 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.6909 -1.5022 0.0000 C.ar 1 <1> -0.0830 9 C9_____ 3.0195 -1.1086 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3689 0.2440 0.0000 C.ar 1 <1> -0.1950 11 C11____ 2.4016 1.2383 0.0000 C.ar 1 <1> -0.1640 12 C12____ 1.0904 0.8198 0.0000 C.ar 1 <1> 0.2940 13 O13____ -0.0259 1.6456 0.0000 O.3 1 <1> -0.7650 14 Cl14____ -5.0820 0.7463 0.0000 Cl 1 <1> 0.1650 15 Cl15____ -4.2744 -2.3587 0.0000 Cl 1 <1> 0.1560 16 H16____ -1.4837 -2.5500 0.0000 H 1 <1> 0.2630 17 H17____ -2.7106 2.2828 0.0000 H 1 <1> 0.2760 18 H18____ 2.6542 2.2924 0.0000 H 1 <1> 0.2430 19 H19____ 4.4165 0.5224 0.0000 H 1 <1> 0.2120 20 H20____ 3.8015 -1.8593 0.0000 H 1 <1> 0.2090 21 H21____ 1.4285 -2.5540 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF05_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0365 -0.9520 0.0000 C.ar 1 <1> -0.3230 2 C2_____ -1.7104 -1.3445 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.7295 -0.3671 0.0000 C.ar 1 <1> -0.0910 4 C4_____ -1.1108 0.9717 0.0000 C.ar 1 <1> 0.3100 5 C5_____ -2.4215 1.3828 0.0000 C.ar 1 <1> -0.1010 6 C6_____ -3.3865 0.3911 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7297 -0.3688 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.7109 -1.3522 0.0000 C.ar 1 <1> -0.0830 9 C9_____ 3.0395 -0.9586 0.0000 C.ar 1 <1> -0.2270 10 C10____ 3.3889 0.3940 0.0000 C.ar 1 <1> -0.1950 11 C11____ 2.4216 1.3883 0.0000 C.ar 1 <1> -0.1640 12 C12____ 1.1104 0.9698 0.0000 C.ar 1 <1> 0.2940 13 O13____ -0.0059 1.7956 0.0000 O.3 1 <1> -0.7650 14 Cl14____ -5.0620 0.8963 0.0000 Cl 1 <1> 0.1650 15 Cl15____ -4.2544 -2.2087 0.0000 Cl 1 <1> 0.1560 16 H16____ -1.4637 -2.4000 0.0000 H 1 <1> 0.2630 17 H17____ -2.6906 2.4328 0.0000 H 1 <1> 0.2760 18 H18____ 2.6742 2.4424 0.0000 H 1 <1> 0.2430 19 H19____ 4.4365 0.6724 0.0000 H 1 <1> 0.2120 20 H20____ 3.8215 -1.7093 0.0000 H 1 <1> 0.2090 21 H21____ 1.4485 -2.4040 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF05_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0369 -1.1019 0.0000 C.ar 1 <1> -0.3230 2 C2_____ 1.7108 -1.4944 0.0000 C.ar 1 <1> -0.0280 3 C3_____ 0.7299 -0.5170 0.0000 C.ar 1 <1> -0.0910 4 C4_____ 1.1111 0.8217 0.0000 C.ar 1 <1> 0.3100 5 C5_____ 2.4218 1.2329 0.0000 C.ar 1 <1> -0.1010 6 C6_____ 3.3868 0.2412 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -0.7293 -0.5188 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -1.7105 -1.5023 0.0000 C.ar 1 <1> -0.0830 9 C9_____ -3.0391 -1.1088 0.0000 C.ar 1 <1> -0.2270 10 C10____ -3.3886 0.2438 0.0000 C.ar 1 <1> -0.1950 11 C11____ -2.4213 1.2382 0.0000 C.ar 1 <1> -0.1640 12 C12____ -1.1101 0.8198 0.0000 C.ar 1 <1> 0.2940 13 O13____ 0.0061 1.6456 0.0000 O.3 1 <1> -0.7650 14 Cl14____ 5.0623 0.7465 0.0000 Cl 1 <1> 0.1650 15 Cl15____ 4.2548 -2.3585 0.0000 Cl 1 <1> 0.1560 16 H16____ 1.4641 -2.5500 0.0000 H 1 <1> 0.2630 17 H17____ 2.6908 2.2830 0.0000 H 1 <1> 0.2760 18 H18____ -2.6740 2.2923 0.0000 H 1 <1> 0.2430 19 H19____ -4.4362 0.5222 0.0000 H 1 <1> 0.2120 20 H20____ -3.8210 -1.8595 0.0000 H 1 <1> 0.2090 21 H21____ -1.4480 -2.5541 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF05_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8369 -0.9519 0.0000 C.ar 1 <1> -0.3230 2 C2_____ 0.5108 -1.3444 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.4701 -0.3670 0.0000 C.ar 1 <1> -0.0910 4 C4_____ -0.0889 0.9717 0.0000 C.ar 1 <1> 0.3100 5 C5_____ 1.2218 1.3829 0.0000 C.ar 1 <1> -0.1010 6 C6_____ 2.1868 0.3912 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -1.9293 -0.3688 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -2.9105 -1.3523 0.0000 C.ar 1 <1> -0.0830 9 C9_____ -4.2391 -0.9588 0.0000 C.ar 1 <1> -0.2270 10 C10____ -4.5886 0.3938 0.0000 C.ar 1 <1> -0.1950 11 C11____ -3.6213 1.3882 0.0000 C.ar 1 <1> -0.1640 12 C12____ -2.3101 0.9698 0.0000 C.ar 1 <1> 0.2940 13 O13____ -1.1939 1.7956 0.0000 O.3 1 <1> -0.7650 14 Cl14____ 3.8623 0.8965 0.0000 Cl 1 <1> 0.1650 15 Cl15____ 3.0548 -2.2085 0.0000 Cl 1 <1> 0.1560 16 H16____ 0.2641 -2.4000 0.0000 H 1 <1> 0.2630 17 H17____ 1.4908 2.4330 0.0000 H 1 <1> 0.2760 18 H18____ -3.8740 2.4423 0.0000 H 1 <1> 0.2430 19 H19____ -5.6362 0.6722 0.0000 H 1 <1> 0.2120 20 H20____ -5.0210 -1.7095 0.0000 H 1 <1> 0.2090 21 H21____ -2.6480 -2.4041 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF05_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8369 -1.1019 0.0000 C.ar 1 <1> -0.3230 2 C2_____ 0.5108 -1.4944 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.4701 -0.5170 0.0000 C.ar 1 <1> -0.0910 4 C4_____ -0.0889 0.8217 0.0000 C.ar 1 <1> 0.3100 5 C5_____ 1.2218 1.2329 0.0000 C.ar 1 <1> -0.1010 6 C6_____ 2.1868 0.2412 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -1.9293 -0.5188 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -2.9105 -1.5023 0.0000 C.ar 1 <1> -0.0830 9 C9_____ -4.2391 -1.1088 0.0000 C.ar 1 <1> -0.2270 10 C10____ -4.5886 0.2438 0.0000 C.ar 1 <1> -0.1950 11 C11____ -3.6213 1.2382 0.0000 C.ar 1 <1> -0.1640 12 C12____ -2.3101 0.8198 0.0000 C.ar 1 <1> 0.2940 13 O13____ -1.1939 1.6456 0.0000 O.3 1 <1> -0.7650 14 Cl14____ 3.8623 0.7465 0.0000 Cl 1 <1> 0.1650 15 Cl15____ 3.0548 -2.3585 0.0000 Cl 1 <1> 0.1560 16 H16____ 0.2641 -2.5500 0.0000 H 1 <1> 0.2630 17 H17____ 1.4908 2.2830 0.0000 H 1 <1> 0.2760 18 H18____ -3.8740 2.2923 0.0000 H 1 <1> 0.2430 19 H19____ -5.6362 0.5222 0.0000 H 1 <1> 0.2120 20 H20____ -5.0210 -1.8595 0.0000 H 1 <1> 0.2090 21 H21____ -2.6480 -2.5541 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF05_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF05_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0369 -0.9519 0.0000 C.ar 1 <1> -0.3230 2 C2_____ 1.7108 -1.3444 0.0000 C.ar 1 <1> -0.0280 3 C3_____ 0.7299 -0.3670 0.0000 C.ar 1 <1> -0.0910 4 C4_____ 1.1111 0.9717 0.0000 C.ar 1 <1> 0.3100 5 C5_____ 2.4218 1.3829 0.0000 C.ar 1 <1> -0.1010 6 C6_____ 3.3868 0.3912 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -0.7293 -0.3688 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -1.7105 -1.3523 0.0000 C.ar 1 <1> -0.0830 9 C9_____ -3.0391 -0.9588 0.0000 C.ar 1 <1> -0.2270 10 C10____ -3.3886 0.3938 0.0000 C.ar 1 <1> -0.1950 11 C11____ -2.4213 1.3882 0.0000 C.ar 1 <1> -0.1640 12 C12____ -1.1101 0.9698 0.0000 C.ar 1 <1> 0.2940 13 O13____ 0.0061 1.7956 0.0000 O.3 1 <1> -0.7650 14 Cl14____ 5.0623 0.8965 0.0000 Cl 1 <1> 0.1650 15 Cl15____ 4.2548 -2.2085 0.0000 Cl 1 <1> 0.1560 16 H16____ 1.4641 -2.4000 0.0000 H 1 <1> 0.2630 17 H17____ 2.6908 2.4330 0.0000 H 1 <1> 0.2760 18 H18____ -2.6740 2.4423 0.0000 H 1 <1> 0.2430 19 H19____ -4.4362 0.6722 0.0000 H 1 <1> 0.2120 20 H20____ -3.8210 -1.7095 0.0000 H 1 <1> 0.2090 21 H21____ -1.4480 -2.4041 0.0000 H 1 <1> 0.2290 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF06_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF06_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0206 0.8190 0.0000 C.ar 1 <1> -0.3500 2 C2_____ 1.7045 1.2285 0.0000 C.ar 1 <1> -0.0280 3 C3_____ 0.7284 0.2407 0.0000 C.ar 1 <1> -0.1030 4 C4_____ 1.1109 -1.0966 0.0000 C.ar 1 <1> 0.3050 5 C5_____ 2.4233 -1.5109 0.0000 C.ar 1 <1> -0.1520 6 C6_____ 3.3929 -0.5194 0.0000 C.ar 1 <1> -0.1520 7 C7_____ -0.7314 0.2435 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -1.7098 1.2277 0.0000 C.ar 1 <1> -0.0780 9 C9_____ -3.0392 0.8365 0.0000 C.ar 1 <1> -0.2220 10 C10____ -3.3939 -0.5129 0.0000 C.ar 1 <1> -0.1530 11 C11____ -2.4207 -1.4925 0.0000 C.ar 1 <1> -0.3370 12 C12____ -1.1052 -1.0993 0.0000 C.ar 1 <1> 0.3740 13 O13____ -0.0002 -1.9207 0.0000 O.3 1 <1> -0.7490 14 Cl14____ 4.2790 2.0351 0.0000 Cl 1 <1> 0.0980 15 Cl15____ -2.8529 -3.1883 0.0000 Cl 1 <1> 0.1750 16 H16____ 1.4531 2.2830 0.0000 H 1 <1> 0.2590 17 H17____ 2.6819 -2.5636 0.0000 H 1 <1> 0.2550 18 H18____ 4.4442 -0.7838 0.0000 H 1 <1> 0.2440 19 H19____ -1.4452 2.2789 0.0000 H 1 <1> 0.2350 20 H20____ -3.8231 1.5852 0.0000 H 1 <1> 0.2170 21 H21____ -4.4384 -0.8029 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF06_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF06_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8206 0.6390 0.0000 C.ar 1 <1> -0.3500 2 C2_____ 0.5045 1.0485 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.4716 0.0607 0.0000 C.ar 1 <1> -0.1030 4 C4_____ -0.0891 -1.2766 0.0000 C.ar 1 <1> 0.3050 5 C5_____ 1.2233 -1.6909 0.0000 C.ar 1 <1> -0.1520 6 C6_____ 2.1929 -0.6994 0.0000 C.ar 1 <1> -0.1520 7 C7_____ -1.9314 0.0635 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -2.9098 1.0477 0.0000 C.ar 1 <1> -0.0780 9 C9_____ -4.2392 0.6565 0.0000 C.ar 1 <1> -0.2220 10 C10____ -4.5939 -0.6929 0.0000 C.ar 1 <1> -0.1530 11 C11____ -3.6207 -1.6725 0.0000 C.ar 1 <1> -0.3370 12 C12____ -2.3052 -1.2793 0.0000 C.ar 1 <1> 0.3740 13 O13____ -1.2002 -2.1007 0.0000 O.3 1 <1> -0.7490 14 Cl14____ 3.0790 1.8551 0.0000 Cl 1 <1> 0.0980 15 Cl15____ -4.0529 -3.3683 0.0000 Cl 1 <1> 0.1750 16 H16____ 0.2531 2.1030 0.0000 H 1 <1> 0.2590 17 H17____ 1.4819 -2.7436 0.0000 H 1 <1> 0.2550 18 H18____ 3.2442 -0.9638 0.0000 H 1 <1> 0.2440 19 H19____ -2.6452 2.0989 0.0000 H 1 <1> 0.2350 20 H20____ -5.0231 1.4052 0.0000 H 1 <1> 0.2170 21 H21____ -5.6384 -0.9829 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF06_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF06_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8206 0.8190 0.0000 C.ar 1 <1> -0.3500 2 C2_____ 0.5045 1.2285 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.4716 0.2407 0.0000 C.ar 1 <1> -0.1030 4 C4_____ -0.0891 -1.0966 0.0000 C.ar 1 <1> 0.3050 5 C5_____ 1.2233 -1.5109 0.0000 C.ar 1 <1> -0.1520 6 C6_____ 2.1929 -0.5194 0.0000 C.ar 1 <1> -0.1520 7 C7_____ -1.9314 0.2435 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -2.9098 1.2277 0.0000 C.ar 1 <1> -0.0780 9 C9_____ -4.2392 0.8365 0.0000 C.ar 1 <1> -0.2220 10 C10____ -4.5939 -0.5129 0.0000 C.ar 1 <1> -0.1530 11 C11____ -3.6207 -1.4925 0.0000 C.ar 1 <1> -0.3370 12 C12____ -2.3052 -1.0993 0.0000 C.ar 1 <1> 0.3740 13 O13____ -1.2002 -1.9207 0.0000 O.3 1 <1> -0.7490 14 Cl14____ 3.0790 2.0351 0.0000 Cl 1 <1> 0.0980 15 Cl15____ -4.0529 -3.1883 0.0000 Cl 1 <1> 0.1750 16 H16____ 0.2531 2.2830 0.0000 H 1 <1> 0.2590 17 H17____ 1.4819 -2.5636 0.0000 H 1 <1> 0.2550 18 H18____ 3.2442 -0.7838 0.0000 H 1 <1> 0.2440 19 H19____ -2.6452 2.2789 0.0000 H 1 <1> 0.2350 20 H20____ -5.0231 1.5852 0.0000 H 1 <1> 0.2170 21 H21____ -5.6384 -0.8029 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF06_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:06 2003 @MOLECULE PCDF06_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0206 0.6390 0.0000 C.ar 1 <1> -0.3500 2 C2_____ 1.7045 1.0485 0.0000 C.ar 1 <1> -0.0280 3 C3_____ 0.7284 0.0607 0.0000 C.ar 1 <1> -0.1030 4 C4_____ 1.1109 -1.2766 0.0000 C.ar 1 <1> 0.3050 5 C5_____ 2.4233 -1.6909 0.0000 C.ar 1 <1> -0.1520 6 C6_____ 3.3929 -0.6994 0.0000 C.ar 1 <1> -0.1520 7 C7_____ -0.7314 0.0635 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -1.7098 1.0477 0.0000 C.ar 1 <1> -0.0780 9 C9_____ -3.0392 0.6565 0.0000 C.ar 1 <1> -0.2220 10 C10____ -3.3939 -0.6929 0.0000 C.ar 1 <1> -0.1530 11 C11____ -2.4207 -1.6725 0.0000 C.ar 1 <1> -0.3370 12 C12____ -1.1052 -1.2793 0.0000 C.ar 1 <1> 0.3740 13 O13____ -0.0002 -2.1007 0.0000 O.3 1 <1> -0.7490 14 Cl14____ 4.2790 1.8551 0.0000 Cl 1 <1> 0.0980 15 Cl15____ -2.8529 -3.3683 0.0000 Cl 1 <1> 0.1750 16 H16____ 1.4531 2.1030 0.0000 H 1 <1> 0.2590 17 H17____ 2.6819 -2.7436 0.0000 H 1 <1> 0.2550 18 H18____ 4.4442 -0.9638 0.0000 H 1 <1> 0.2440 19 H19____ -1.4452 2.0989 0.0000 H 1 <1> 0.2350 20 H20____ -3.8231 1.4052 0.0000 H 1 <1> 0.2170 21 H21____ -4.4384 -0.9829 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF06_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:06 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF06_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0215 0.8205 0.0000 C.ar 1 <1> -0.3500 2 C2_____ -1.7052 1.2294 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.7296 0.2411 0.0000 C.ar 1 <1> -0.1030 4 C4_____ -1.1128 -1.0960 0.0000 C.ar 1 <1> 0.3050 5 C5_____ -2.4254 -1.5096 0.0000 C.ar 1 <1> -0.1520 6 C6_____ -3.3945 -0.5177 0.0000 C.ar 1 <1> -0.1520 7 C7_____ 0.7302 0.2431 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 1.7091 1.2268 0.0000 C.ar 1 <1> -0.0780 9 C9_____ 3.0383 0.8349 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3923 -0.5146 0.0000 C.ar 1 <1> -0.1530 11 C11____ 2.4186 -1.4937 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.1033 -1.0999 0.0000 C.ar 1 <1> 0.3740 13 O13____ -0.0021 -1.9207 0.0000 O.3 1 <1> -0.7490 14 Cl14____ -4.2792 2.0373 0.0000 Cl 1 <1> 0.0980 15 Cl15____ 2.8499 -3.1897 0.0000 Cl 1 <1> 0.1750 16 H16____ -1.4532 2.2837 0.0000 H 1 <1> 0.2590 17 H17____ -2.6846 -2.5622 0.0000 H 1 <1> 0.2550 18 H18____ -4.4459 -0.7815 0.0000 H 1 <1> 0.2440 19 H19____ 1.4450 2.2781 0.0000 H 1 <1> 0.2350 20 H20____ 3.8226 1.5833 0.0000 H 1 <1> 0.2170 21 H21____ 4.4367 -0.8051 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF06_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF06_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8215 0.6405 0.0000 C.ar 1 <1> -0.3500 2 C2_____ -2.5052 1.0494 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -1.5296 0.0611 0.0000 C.ar 1 <1> -0.1030 4 C4_____ -1.9128 -1.2760 0.0000 C.ar 1 <1> 0.3050 5 C5_____ -3.2254 -1.6896 0.0000 C.ar 1 <1> -0.1520 6 C6_____ -4.1945 -0.6977 0.0000 C.ar 1 <1> -0.1520 7 C7_____ -0.0698 0.0631 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 0.9091 1.0468 0.0000 C.ar 1 <1> -0.0780 9 C9_____ 2.2383 0.6549 0.0000 C.ar 1 <1> -0.2220 10 C10____ 2.5923 -0.6946 0.0000 C.ar 1 <1> -0.1530 11 C11____ 1.6186 -1.6737 0.0000 C.ar 1 <1> -0.3370 12 C12____ 0.3033 -1.2799 0.0000 C.ar 1 <1> 0.3740 13 O13____ -0.8021 -2.1007 0.0000 O.3 1 <1> -0.7490 14 Cl14____ -5.0792 1.8573 0.0000 Cl 1 <1> 0.0980 15 Cl15____ 2.0499 -3.3697 0.0000 Cl 1 <1> 0.1750 16 H16____ -2.2532 2.1037 0.0000 H 1 <1> 0.2590 17 H17____ -3.4846 -2.7422 0.0000 H 1 <1> 0.2550 18 H18____ -5.2459 -0.9615 0.0000 H 1 <1> 0.2440 19 H19____ 0.6450 2.0981 0.0000 H 1 <1> 0.2350 20 H20____ 3.0226 1.4033 0.0000 H 1 <1> 0.2170 21 H21____ 3.6367 -0.9851 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF06_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF06_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8215 0.8205 0.0000 C.ar 1 <1> -0.3500 2 C2_____ -2.5052 1.2294 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -1.5296 0.2411 0.0000 C.ar 1 <1> -0.1030 4 C4_____ -1.9128 -1.0960 0.0000 C.ar 1 <1> 0.3050 5 C5_____ -3.2254 -1.5096 0.0000 C.ar 1 <1> -0.1520 6 C6_____ -4.1945 -0.5177 0.0000 C.ar 1 <1> -0.1520 7 C7_____ -0.0698 0.2431 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 0.9091 1.2268 0.0000 C.ar 1 <1> -0.0780 9 C9_____ 2.2383 0.8349 0.0000 C.ar 1 <1> -0.2220 10 C10____ 2.5923 -0.5146 0.0000 C.ar 1 <1> -0.1530 11 C11____ 1.6186 -1.4937 0.0000 C.ar 1 <1> -0.3370 12 C12____ 0.3033 -1.0999 0.0000 C.ar 1 <1> 0.3740 13 O13____ -0.8021 -1.9207 0.0000 O.3 1 <1> -0.7490 14 Cl14____ -5.0792 2.0373 0.0000 Cl 1 <1> 0.0980 15 Cl15____ 2.0499 -3.1897 0.0000 Cl 1 <1> 0.1750 16 H16____ -2.2532 2.2837 0.0000 H 1 <1> 0.2590 17 H17____ -3.4846 -2.5622 0.0000 H 1 <1> 0.2550 18 H18____ -5.2459 -0.7815 0.0000 H 1 <1> 0.2440 19 H19____ 0.6450 2.2781 0.0000 H 1 <1> 0.2350 20 H20____ 3.0226 1.5833 0.0000 H 1 <1> 0.2170 21 H21____ 3.6367 -0.8051 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF06_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF06_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0215 0.6405 0.0000 C.ar 1 <1> -0.3500 2 C2_____ -1.7052 1.0494 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.7296 0.0611 0.0000 C.ar 1 <1> -0.1030 4 C4_____ -1.1128 -1.2760 0.0000 C.ar 1 <1> 0.3050 5 C5_____ -2.4254 -1.6896 0.0000 C.ar 1 <1> -0.1520 6 C6_____ -3.3945 -0.6977 0.0000 C.ar 1 <1> -0.1520 7 C7_____ 0.7302 0.0631 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 1.7091 1.0468 0.0000 C.ar 1 <1> -0.0780 9 C9_____ 3.0383 0.6549 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3923 -0.6946 0.0000 C.ar 1 <1> -0.1530 11 C11____ 2.4186 -1.6737 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.1033 -1.2799 0.0000 C.ar 1 <1> 0.3740 13 O13____ -0.0021 -2.1007 0.0000 O.3 1 <1> -0.7490 14 Cl14____ -4.2792 1.8573 0.0000 Cl 1 <1> 0.0980 15 Cl15____ 2.8499 -3.3697 0.0000 Cl 1 <1> 0.1750 16 H16____ -1.4532 2.1037 0.0000 H 1 <1> 0.2590 17 H17____ -2.6846 -2.7422 0.0000 H 1 <1> 0.2550 18 H18____ -4.4459 -0.9615 0.0000 H 1 <1> 0.2440 19 H19____ 1.4450 2.0981 0.0000 H 1 <1> 0.2350 20 H20____ 3.8226 1.4033 0.0000 H 1 <1> 0.2170 21 H21____ 4.4367 -0.9851 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF06_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF06_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0210 -1.0957 0.0000 C.ar 1 <1> -0.3500 2 C2_____ -1.7045 -1.5039 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.7294 -0.5151 0.0000 C.ar 1 <1> -0.1030 4 C4_____ -1.1133 0.8219 0.0000 C.ar 1 <1> 0.3050 5 C5_____ -2.4261 1.2348 0.0000 C.ar 1 <1> -0.1520 6 C6_____ -3.3947 0.2423 0.0000 C.ar 1 <1> -0.1520 7 C7_____ 0.7304 -0.5163 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 1.7098 -1.4995 0.0000 C.ar 1 <1> -0.0780 9 C9_____ 3.0388 -1.1069 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3921 0.2428 0.0000 C.ar 1 <1> -0.1530 11 C11____ 2.4179 1.2214 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.1028 0.8269 0.0000 C.ar 1 <1> 0.3740 13 O13____ -0.0030 1.6472 0.0000 O.3 1 <1> -0.7490 14 Cl14____ -4.2781 -2.3131 0.0000 Cl 1 <1> 0.0980 15 Cl15____ 2.8483 2.9177 0.0000 Cl 1 <1> 0.1750 16 H16____ -1.4519 -2.5580 0.0000 H 1 <1> 0.2590 17 H17____ -2.6859 2.2872 0.0000 H 1 <1> 0.2550 18 H18____ -4.4462 0.5056 0.0000 H 1 <1> 0.2440 19 H19____ 1.4463 -2.5509 0.0000 H 1 <1> 0.2350 20 H20____ 3.8235 -1.8548 0.0000 H 1 <1> 0.2170 21 H21____ 4.4363 0.5339 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF06_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF06_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8210 -2.1457 0.0000 C.ar 1 <1> -0.3500 2 C2_____ -2.5045 -2.5539 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -1.5294 -1.5651 0.0000 C.ar 1 <1> -0.1030 4 C4_____ -1.9133 -0.2281 0.0000 C.ar 1 <1> 0.3050 5 C5_____ -3.2261 0.1848 0.0000 C.ar 1 <1> -0.1520 6 C6_____ -4.1947 -0.8077 0.0000 C.ar 1 <1> -0.1520 7 C7_____ -0.0696 -1.5663 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 0.9098 -2.5495 0.0000 C.ar 1 <1> -0.0780 9 C9_____ 2.2388 -2.1569 0.0000 C.ar 1 <1> -0.2220 10 C10____ 2.5921 -0.8072 0.0000 C.ar 1 <1> -0.1530 11 C11____ 1.6179 0.1714 0.0000 C.ar 1 <1> -0.3370 12 C12____ 0.3028 -0.2231 0.0000 C.ar 1 <1> 0.3740 13 O13____ -0.8030 0.5972 0.0000 O.3 1 <1> -0.7490 14 Cl14____ -5.0781 -3.3631 0.0000 Cl 1 <1> 0.0980 15 Cl15____ 2.0483 1.8677 0.0000 Cl 1 <1> 0.1750 16 H16____ -2.2519 -3.6080 0.0000 H 1 <1> 0.2590 17 H17____ -3.4859 1.2372 0.0000 H 1 <1> 0.2550 18 H18____ -5.2462 -0.5444 0.0000 H 1 <1> 0.2440 19 H19____ 0.6463 -3.6009 0.0000 H 1 <1> 0.2350 20 H20____ 3.0235 -2.9048 0.0000 H 1 <1> 0.2170 21 H21____ 3.6363 -0.5161 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF06_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF06_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8210 -1.0957 0.0000 C.ar 1 <1> -0.3500 2 C2_____ -2.5045 -1.5039 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -1.5294 -0.5151 0.0000 C.ar 1 <1> -0.1030 4 C4_____ -1.9133 0.8219 0.0000 C.ar 1 <1> 0.3050 5 C5_____ -3.2261 1.2348 0.0000 C.ar 1 <1> -0.1520 6 C6_____ -4.1947 0.2423 0.0000 C.ar 1 <1> -0.1520 7 C7_____ -0.0696 -0.5163 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 0.9098 -1.4995 0.0000 C.ar 1 <1> -0.0780 9 C9_____ 2.2388 -1.1069 0.0000 C.ar 1 <1> -0.2220 10 C10____ 2.5921 0.2428 0.0000 C.ar 1 <1> -0.1530 11 C11____ 1.6179 1.2214 0.0000 C.ar 1 <1> -0.3370 12 C12____ 0.3028 0.8269 0.0000 C.ar 1 <1> 0.3740 13 O13____ -0.8030 1.6472 0.0000 O.3 1 <1> -0.7490 14 Cl14____ -5.0781 -2.3131 0.0000 Cl 1 <1> 0.0980 15 Cl15____ 2.0483 2.9177 0.0000 Cl 1 <1> 0.1750 16 H16____ -2.2519 -2.5580 0.0000 H 1 <1> 0.2590 17 H17____ -3.4859 2.2872 0.0000 H 1 <1> 0.2550 18 H18____ -5.2462 0.5056 0.0000 H 1 <1> 0.2440 19 H19____ 0.6463 -2.5509 0.0000 H 1 <1> 0.2350 20 H20____ 3.0235 -1.8548 0.0000 H 1 <1> 0.2170 21 H21____ 3.6363 0.5339 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF06_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF06_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0210 -2.1457 0.0000 C.ar 1 <1> -0.3500 2 C2_____ -1.7045 -2.5539 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.7294 -1.5651 0.0000 C.ar 1 <1> -0.1030 4 C4_____ -1.1133 -0.2281 0.0000 C.ar 1 <1> 0.3050 5 C5_____ -2.4261 0.1848 0.0000 C.ar 1 <1> -0.1520 6 C6_____ -3.3947 -0.8077 0.0000 C.ar 1 <1> -0.1520 7 C7_____ 0.7304 -1.5663 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 1.7098 -2.5495 0.0000 C.ar 1 <1> -0.0780 9 C9_____ 3.0388 -2.1569 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3921 -0.8072 0.0000 C.ar 1 <1> -0.1530 11 C11____ 2.4179 0.1714 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.1028 -0.2231 0.0000 C.ar 1 <1> 0.3740 13 O13____ -0.0030 0.5972 0.0000 O.3 1 <1> -0.7490 14 Cl14____ -4.2781 -3.3631 0.0000 Cl 1 <1> 0.0980 15 Cl15____ 2.8483 1.8677 0.0000 Cl 1 <1> 0.1750 16 H16____ -1.4519 -3.6080 0.0000 H 1 <1> 0.2590 17 H17____ -2.6859 1.2372 0.0000 H 1 <1> 0.2550 18 H18____ -4.4462 -0.5444 0.0000 H 1 <1> 0.2440 19 H19____ 1.4463 -3.6009 0.0000 H 1 <1> 0.2350 20 H20____ 3.8235 -2.9048 0.0000 H 1 <1> 0.2170 21 H21____ 4.4363 -0.5161 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF06_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF06_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0191 -1.0972 0.0000 C.ar 1 <1> -0.3500 2 C2_____ 1.7024 -1.5047 0.0000 C.ar 1 <1> -0.0280 3 C3_____ 0.7278 -0.5154 0.0000 C.ar 1 <1> -0.1030 4 C4_____ 1.1124 0.8213 0.0000 C.ar 1 <1> 0.3050 5 C5_____ 2.4254 1.2336 0.0000 C.ar 1 <1> -0.1520 6 C6_____ 3.3935 0.2406 0.0000 C.ar 1 <1> -0.1520 7 C7_____ -0.7320 -0.5159 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -1.7119 -1.4986 0.0000 C.ar 1 <1> -0.0780 9 C9_____ -3.0407 -1.1054 0.0000 C.ar 1 <1> -0.2220 10 C10____ -3.3933 0.2446 0.0000 C.ar 1 <1> -0.1530 11 C11____ -2.4186 1.2227 0.0000 C.ar 1 <1> -0.3370 12 C12____ -1.1037 0.8275 0.0000 C.ar 1 <1> 0.3740 13 O13____ 0.0025 1.6472 0.0000 O.3 1 <1> -0.7490 14 Cl14____ 4.2756 -2.3153 0.0000 Cl 1 <1> 0.0980 15 Cl15____ -2.8482 2.9191 0.0000 Cl 1 <1> 0.1750 16 H16____ 1.4493 -2.5588 0.0000 H 1 <1> 0.2590 17 H17____ 2.6857 2.2858 0.0000 H 1 <1> 0.2550 18 H18____ 4.4452 0.5033 0.0000 H 1 <1> 0.2440 19 H19____ -1.4489 -2.5502 0.0000 H 1 <1> 0.2350 20 H20____ -3.8257 -1.8529 0.0000 H 1 <1> 0.2170 21 H21____ -4.4374 0.5362 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF06_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF06_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8191 -2.1472 0.0000 C.ar 1 <1> -0.3500 2 C2_____ 0.5024 -2.5547 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.4722 -1.5654 0.0000 C.ar 1 <1> -0.1030 4 C4_____ -0.0876 -0.2287 0.0000 C.ar 1 <1> 0.3050 5 C5_____ 1.2254 0.1836 0.0000 C.ar 1 <1> -0.1520 6 C6_____ 2.1935 -0.8094 0.0000 C.ar 1 <1> -0.1520 7 C7_____ -1.9320 -1.5659 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -2.9119 -2.5486 0.0000 C.ar 1 <1> -0.0780 9 C9_____ -4.2407 -2.1554 0.0000 C.ar 1 <1> -0.2220 10 C10____ -4.5933 -0.8054 0.0000 C.ar 1 <1> -0.1530 11 C11____ -3.6186 0.1727 0.0000 C.ar 1 <1> -0.3370 12 C12____ -2.3037 -0.2225 0.0000 C.ar 1 <1> 0.3740 13 O13____ -1.1975 0.5972 0.0000 O.3 1 <1> -0.7490 14 Cl14____ 3.0756 -3.3653 0.0000 Cl 1 <1> 0.0980 15 Cl15____ -4.0482 1.8691 0.0000 Cl 1 <1> 0.1750 16 H16____ 0.2493 -3.6088 0.0000 H 1 <1> 0.2590 17 H17____ 1.4857 1.2358 0.0000 H 1 <1> 0.2550 18 H18____ 3.2452 -0.5467 0.0000 H 1 <1> 0.2440 19 H19____ -2.6489 -3.6002 0.0000 H 1 <1> 0.2350 20 H20____ -5.0257 -2.9029 0.0000 H 1 <1> 0.2170 21 H21____ -5.6374 -0.5138 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF06_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF06_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8191 -1.0972 0.0000 C.ar 1 <1> -0.3500 2 C2_____ 0.5024 -1.5047 0.0000 C.ar 1 <1> -0.0280 3 C3_____ -0.4722 -0.5154 0.0000 C.ar 1 <1> -0.1030 4 C4_____ -0.0876 0.8213 0.0000 C.ar 1 <1> 0.3050 5 C5_____ 1.2254 1.2336 0.0000 C.ar 1 <1> -0.1520 6 C6_____ 2.1935 0.2406 0.0000 C.ar 1 <1> -0.1520 7 C7_____ -1.9320 -0.5159 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -2.9119 -1.4986 0.0000 C.ar 1 <1> -0.0780 9 C9_____ -4.2407 -1.1054 0.0000 C.ar 1 <1> -0.2220 10 C10____ -4.5933 0.2446 0.0000 C.ar 1 <1> -0.1530 11 C11____ -3.6186 1.2227 0.0000 C.ar 1 <1> -0.3370 12 C12____ -2.3037 0.8275 0.0000 C.ar 1 <1> 0.3740 13 O13____ -1.1975 1.6472 0.0000 O.3 1 <1> -0.7490 14 Cl14____ 3.0756 -2.3153 0.0000 Cl 1 <1> 0.0980 15 Cl15____ -4.0482 2.9191 0.0000 Cl 1 <1> 0.1750 16 H16____ 0.2493 -2.5588 0.0000 H 1 <1> 0.2590 17 H17____ 1.4857 2.2858 0.0000 H 1 <1> 0.2550 18 H18____ 3.2452 0.5033 0.0000 H 1 <1> 0.2440 19 H19____ -2.6489 -2.5502 0.0000 H 1 <1> 0.2350 20 H20____ -5.0257 -1.8529 0.0000 H 1 <1> 0.2170 21 H21____ -5.6374 0.5362 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF06_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF06_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0191 -2.1472 0.0000 C.ar 1 <1> -0.3500 2 C2_____ 1.7024 -2.5547 0.0000 C.ar 1 <1> -0.0280 3 C3_____ 0.7278 -1.5654 0.0000 C.ar 1 <1> -0.1030 4 C4_____ 1.1124 -0.2287 0.0000 C.ar 1 <1> 0.3050 5 C5_____ 2.4254 0.1836 0.0000 C.ar 1 <1> -0.1520 6 C6_____ 3.3935 -0.8094 0.0000 C.ar 1 <1> -0.1520 7 C7_____ -0.7320 -1.5659 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -1.7119 -2.5486 0.0000 C.ar 1 <1> -0.0780 9 C9_____ -3.0407 -2.1554 0.0000 C.ar 1 <1> -0.2220 10 C10____ -3.3933 -0.8054 0.0000 C.ar 1 <1> -0.1530 11 C11____ -2.4186 0.1727 0.0000 C.ar 1 <1> -0.3370 12 C12____ -1.1037 -0.2225 0.0000 C.ar 1 <1> 0.3740 13 O13____ 0.0025 0.5972 0.0000 O.3 1 <1> -0.7490 14 Cl14____ 4.2756 -3.3653 0.0000 Cl 1 <1> 0.0980 15 Cl15____ -2.8482 1.8691 0.0000 Cl 1 <1> 0.1750 16 H16____ 1.4493 -3.6088 0.0000 H 1 <1> 0.2590 17 H17____ 2.6857 1.2358 0.0000 H 1 <1> 0.2550 18 H18____ 4.4452 -0.5467 0.0000 H 1 <1> 0.2440 19 H19____ -1.4489 -3.6002 0.0000 H 1 <1> 0.2350 20 H20____ -3.8257 -2.9029 0.0000 H 1 <1> 0.2170 21 H21____ -4.4374 -0.5138 0.0000 H 1 <1> 0.2380 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF07_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0218 0.8243 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 1.7056 1.2338 0.0000 C.ar 1 <1> -0.0250 3 C3_____ 0.7294 0.2462 0.0000 C.ar 1 <1> -0.0940 4 C4_____ 1.1108 -1.0925 0.0000 C.ar 1 <1> 0.3030 5 C5_____ 2.4239 -1.5055 0.0000 C.ar 1 <1> -0.1560 6 C6_____ 3.3935 -0.5141 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.7294 0.2462 0.0000 C.ar 1 <1> -0.0940 8 C8_____ -1.7056 1.2338 0.0000 C.ar 1 <1> -0.0250 9 C9_____ -3.0218 0.8243 0.0000 C.ar 1 <1> -0.3520 10 C10____ -3.3935 -0.5141 0.0000 C.ar 1 <1> -0.1500 11 C11____ -2.4239 -1.5055 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.1108 -1.0925 0.0000 C.ar 1 <1> 0.3030 13 O13____ 0.0000 -1.9161 0.0000 O.3 1 <1> -0.7640 14 Cl14____ 4.2805 2.0401 0.0000 Cl 1 <1> 0.1000 15 Cl15____ -4.2805 2.0401 0.0000 Cl 1 <1> 0.1000 16 H16____ 1.4543 2.2883 0.0000 H 1 <1> 0.2610 17 H17____ 2.6836 -2.5579 0.0000 H 1 <1> 0.2510 18 H18____ 4.4448 -0.7784 0.0000 H 1 <1> 0.2430 19 H19____ -1.4543 2.2883 0.0000 H 1 <1> 0.2610 20 H20____ -2.6836 -2.5579 0.0000 H 1 <1> 0.2520 21 H21____ -4.4448 -0.7784 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF07_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2218 0.6443 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 0.9056 1.0538 0.0000 C.ar 1 <1> -0.0250 3 C3_____ -0.0706 0.0662 0.0000 C.ar 1 <1> -0.0940 4 C4_____ 0.3108 -1.2725 0.0000 C.ar 1 <1> 0.3030 5 C5_____ 1.6239 -1.6855 0.0000 C.ar 1 <1> -0.1560 6 C6_____ 2.5935 -0.6941 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -1.5294 0.0662 0.0000 C.ar 1 <1> -0.0940 8 C8_____ -2.5056 1.0538 0.0000 C.ar 1 <1> -0.0250 9 C9_____ -3.8218 0.6443 0.0000 C.ar 1 <1> -0.3520 10 C10____ -4.1935 -0.6941 0.0000 C.ar 1 <1> -0.1500 11 C11____ -3.2239 -1.6855 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.9108 -1.2725 0.0000 C.ar 1 <1> 0.3030 13 O13____ -0.8000 -2.0961 0.0000 O.3 1 <1> -0.7640 14 Cl14____ 3.4805 1.8601 0.0000 Cl 1 <1> 0.1000 15 Cl15____ -5.0805 1.8601 0.0000 Cl 1 <1> 0.1000 16 H16____ 0.6543 2.1083 0.0000 H 1 <1> 0.2610 17 H17____ 1.8836 -2.7379 0.0000 H 1 <1> 0.2510 18 H18____ 3.6448 -0.9584 0.0000 H 1 <1> 0.2430 19 H19____ -2.2543 2.1083 0.0000 H 1 <1> 0.2610 20 H20____ -3.4836 -2.7379 0.0000 H 1 <1> 0.2520 21 H21____ -5.2448 -0.9584 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF07_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2218 0.8243 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 0.9056 1.2338 0.0000 C.ar 1 <1> -0.0250 3 C3_____ -0.0706 0.2462 0.0000 C.ar 1 <1> -0.0940 4 C4_____ 0.3108 -1.0925 0.0000 C.ar 1 <1> 0.3030 5 C5_____ 1.6239 -1.5055 0.0000 C.ar 1 <1> -0.1560 6 C6_____ 2.5935 -0.5141 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -1.5294 0.2462 0.0000 C.ar 1 <1> -0.0940 8 C8_____ -2.5056 1.2338 0.0000 C.ar 1 <1> -0.0250 9 C9_____ -3.8218 0.8243 0.0000 C.ar 1 <1> -0.3520 10 C10____ -4.1935 -0.5141 0.0000 C.ar 1 <1> -0.1500 11 C11____ -3.2239 -1.5055 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.9108 -1.0925 0.0000 C.ar 1 <1> 0.3030 13 O13____ -0.8000 -1.9161 0.0000 O.3 1 <1> -0.7640 14 Cl14____ 3.4805 2.0401 0.0000 Cl 1 <1> 0.1000 15 Cl15____ -5.0805 2.0401 0.0000 Cl 1 <1> 0.1000 16 H16____ 0.6543 2.2883 0.0000 H 1 <1> 0.2610 17 H17____ 1.8836 -2.5579 0.0000 H 1 <1> 0.2510 18 H18____ 3.6448 -0.7784 0.0000 H 1 <1> 0.2430 19 H19____ -2.2543 2.2883 0.0000 H 1 <1> 0.2610 20 H20____ -3.4836 -2.5579 0.0000 H 1 <1> 0.2520 21 H21____ -5.2448 -0.7784 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF07_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0218 0.6443 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 1.7056 1.0538 0.0000 C.ar 1 <1> -0.0250 3 C3_____ 0.7294 0.0662 0.0000 C.ar 1 <1> -0.0940 4 C4_____ 1.1108 -1.2725 0.0000 C.ar 1 <1> 0.3030 5 C5_____ 2.4239 -1.6855 0.0000 C.ar 1 <1> -0.1560 6 C6_____ 3.3935 -0.6941 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.7294 0.0662 0.0000 C.ar 1 <1> -0.0940 8 C8_____ -1.7056 1.0538 0.0000 C.ar 1 <1> -0.0250 9 C9_____ -3.0218 0.6443 0.0000 C.ar 1 <1> -0.3520 10 C10____ -3.3935 -0.6941 0.0000 C.ar 1 <1> -0.1500 11 C11____ -2.4239 -1.6855 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.1108 -1.2725 0.0000 C.ar 1 <1> 0.3030 13 O13____ 0.0000 -2.0961 0.0000 O.3 1 <1> -0.7640 14 Cl14____ 4.2805 1.8601 0.0000 Cl 1 <1> 0.1000 15 Cl15____ -4.2805 1.8601 0.0000 Cl 1 <1> 0.1000 16 H16____ 1.4543 2.1083 0.0000 H 1 <1> 0.2610 17 H17____ 2.6836 -2.7379 0.0000 H 1 <1> 0.2510 18 H18____ 4.4448 -0.9584 0.0000 H 1 <1> 0.2430 19 H19____ -1.4543 2.1083 0.0000 H 1 <1> 0.2610 20 H20____ -2.6836 -2.7379 0.0000 H 1 <1> 0.2520 21 H21____ -4.4448 -0.9584 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF07_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0218 0.8243 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -1.7056 1.2338 0.0000 C.ar 1 <1> -0.0250 3 C3_____ -0.7294 0.2462 0.0000 C.ar 1 <1> -0.0940 4 C4_____ -1.1108 -1.0925 0.0000 C.ar 1 <1> 0.3030 5 C5_____ -2.4239 -1.5055 0.0000 C.ar 1 <1> -0.1560 6 C6_____ -3.3935 -0.5141 0.0000 C.ar 1 <1> -0.1500 7 C7_____ 0.7294 0.2462 0.0000 C.ar 1 <1> -0.0940 8 C8_____ 1.7056 1.2338 0.0000 C.ar 1 <1> -0.0250 9 C9_____ 3.0218 0.8243 0.0000 C.ar 1 <1> -0.3520 10 C10____ 3.3935 -0.5141 0.0000 C.ar 1 <1> -0.1500 11 C11____ 2.4239 -1.5055 0.0000 C.ar 1 <1> -0.1560 12 C12____ 1.1108 -1.0925 0.0000 C.ar 1 <1> 0.3030 13 O13____ 0.0000 -1.9161 0.0000 O.3 1 <1> -0.7640 14 Cl14____ -4.2805 2.0401 0.0000 Cl 1 <1> 0.1000 15 Cl15____ 4.2805 2.0401 0.0000 Cl 1 <1> 0.1000 16 H16____ -1.4543 2.2883 0.0000 H 1 <1> 0.2610 17 H17____ -2.6836 -2.5579 0.0000 H 1 <1> 0.2510 18 H18____ -4.4448 -0.7784 0.0000 H 1 <1> 0.2430 19 H19____ 1.4543 2.2883 0.0000 H 1 <1> 0.2610 20 H20____ 2.6836 -2.5579 0.0000 H 1 <1> 0.2520 21 H21____ 4.4448 -0.7784 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF07_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8218 0.6443 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -2.5056 1.0538 0.0000 C.ar 1 <1> -0.0250 3 C3_____ -1.5294 0.0662 0.0000 C.ar 1 <1> -0.0940 4 C4_____ -1.9108 -1.2725 0.0000 C.ar 1 <1> 0.3030 5 C5_____ -3.2239 -1.6855 0.0000 C.ar 1 <1> -0.1560 6 C6_____ -4.1935 -0.6941 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.0706 0.0662 0.0000 C.ar 1 <1> -0.0940 8 C8_____ 0.9056 1.0538 0.0000 C.ar 1 <1> -0.0250 9 C9_____ 2.2218 0.6443 0.0000 C.ar 1 <1> -0.3520 10 C10____ 2.5935 -0.6941 0.0000 C.ar 1 <1> -0.1500 11 C11____ 1.6239 -1.6855 0.0000 C.ar 1 <1> -0.1560 12 C12____ 0.3108 -1.2725 0.0000 C.ar 1 <1> 0.3030 13 O13____ -0.8000 -2.0961 0.0000 O.3 1 <1> -0.7640 14 Cl14____ -5.0805 1.8601 0.0000 Cl 1 <1> 0.1000 15 Cl15____ 3.4805 1.8601 0.0000 Cl 1 <1> 0.1000 16 H16____ -2.2543 2.1083 0.0000 H 1 <1> 0.2610 17 H17____ -3.4836 -2.7379 0.0000 H 1 <1> 0.2510 18 H18____ -5.2448 -0.9584 0.0000 H 1 <1> 0.2430 19 H19____ 0.6543 2.1083 0.0000 H 1 <1> 0.2610 20 H20____ 1.8836 -2.7379 0.0000 H 1 <1> 0.2520 21 H21____ 3.6448 -0.9584 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF07_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8218 0.8243 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -2.5056 1.2338 0.0000 C.ar 1 <1> -0.0250 3 C3_____ -1.5294 0.2462 0.0000 C.ar 1 <1> -0.0940 4 C4_____ -1.9108 -1.0925 0.0000 C.ar 1 <1> 0.3030 5 C5_____ -3.2239 -1.5055 0.0000 C.ar 1 <1> -0.1560 6 C6_____ -4.1935 -0.5141 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.0706 0.2462 0.0000 C.ar 1 <1> -0.0940 8 C8_____ 0.9056 1.2338 0.0000 C.ar 1 <1> -0.0250 9 C9_____ 2.2218 0.8243 0.0000 C.ar 1 <1> -0.3520 10 C10____ 2.5935 -0.5141 0.0000 C.ar 1 <1> -0.1500 11 C11____ 1.6239 -1.5055 0.0000 C.ar 1 <1> -0.1560 12 C12____ 0.3108 -1.0925 0.0000 C.ar 1 <1> 0.3030 13 O13____ -0.8000 -1.9161 0.0000 O.3 1 <1> -0.7640 14 Cl14____ -5.0805 2.0401 0.0000 Cl 1 <1> 0.1000 15 Cl15____ 3.4805 2.0401 0.0000 Cl 1 <1> 0.1000 16 H16____ -2.2543 2.2883 0.0000 H 1 <1> 0.2610 17 H17____ -3.4836 -2.5579 0.0000 H 1 <1> 0.2510 18 H18____ -5.2448 -0.7784 0.0000 H 1 <1> 0.2430 19 H19____ 0.6543 2.2883 0.0000 H 1 <1> 0.2610 20 H20____ 1.8836 -2.5579 0.0000 H 1 <1> 0.2520 21 H21____ 3.6448 -0.7784 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF07_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0218 0.6443 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -1.7056 1.0538 0.0000 C.ar 1 <1> -0.0250 3 C3_____ -0.7294 0.0662 0.0000 C.ar 1 <1> -0.0940 4 C4_____ -1.1108 -1.2725 0.0000 C.ar 1 <1> 0.3030 5 C5_____ -2.4239 -1.6855 0.0000 C.ar 1 <1> -0.1560 6 C6_____ -3.3935 -0.6941 0.0000 C.ar 1 <1> -0.1500 7 C7_____ 0.7294 0.0662 0.0000 C.ar 1 <1> -0.0940 8 C8_____ 1.7056 1.0538 0.0000 C.ar 1 <1> -0.0250 9 C9_____ 3.0218 0.6443 0.0000 C.ar 1 <1> -0.3520 10 C10____ 3.3935 -0.6941 0.0000 C.ar 1 <1> -0.1500 11 C11____ 2.4239 -1.6855 0.0000 C.ar 1 <1> -0.1560 12 C12____ 1.1108 -1.2725 0.0000 C.ar 1 <1> 0.3030 13 O13____ 0.0000 -2.0961 0.0000 O.3 1 <1> -0.7640 14 Cl14____ -4.2805 1.8601 0.0000 Cl 1 <1> 0.1000 15 Cl15____ 4.2805 1.8601 0.0000 Cl 1 <1> 0.1000 16 H16____ -1.4543 2.1083 0.0000 H 1 <1> 0.2610 17 H17____ -2.6836 -2.7379 0.0000 H 1 <1> 0.2510 18 H18____ -4.4448 -0.9584 0.0000 H 1 <1> 0.2430 19 H19____ 1.4543 2.1083 0.0000 H 1 <1> 0.2610 20 H20____ 2.6836 -2.7379 0.0000 H 1 <1> 0.2520 21 H21____ 4.4448 -0.9584 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF07_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0218 -1.0960 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -1.7056 -1.5055 0.0000 C.ar 1 <1> -0.0250 3 C3_____ -0.7294 -0.5179 0.0000 C.ar 1 <1> -0.0940 4 C4_____ -1.1108 0.8208 0.0000 C.ar 1 <1> 0.3030 5 C5_____ -2.4239 1.2338 0.0000 C.ar 1 <1> -0.1560 6 C6_____ -3.3935 0.2424 0.0000 C.ar 1 <1> -0.1500 7 C7_____ 0.7294 -0.5179 0.0000 C.ar 1 <1> -0.0940 8 C8_____ 1.7056 -1.5055 0.0000 C.ar 1 <1> -0.0250 9 C9_____ 3.0218 -1.0960 0.0000 C.ar 1 <1> -0.3520 10 C10____ 3.3935 0.2424 0.0000 C.ar 1 <1> -0.1500 11 C11____ 2.4239 1.2338 0.0000 C.ar 1 <1> -0.1560 12 C12____ 1.1108 0.8208 0.0000 C.ar 1 <1> 0.3030 13 O13____ 0.0000 1.6444 0.0000 O.3 1 <1> -0.7640 14 Cl14____ -4.2805 -2.3118 0.0000 Cl 1 <1> 0.1000 15 Cl15____ 4.2805 -2.3118 0.0000 Cl 1 <1> 0.1000 16 H16____ -1.4543 -2.5599 0.0000 H 1 <1> 0.2610 17 H17____ -2.6836 2.2863 0.0000 H 1 <1> 0.2510 18 H18____ -4.4448 0.5068 0.0000 H 1 <1> 0.2430 19 H19____ 1.4543 -2.5599 0.0000 H 1 <1> 0.2610 20 H20____ 2.6836 2.2863 0.0000 H 1 <1> 0.2520 21 H21____ 4.4448 0.5068 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF07_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8218 -0.9460 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -2.5056 -1.3555 0.0000 C.ar 1 <1> -0.0250 3 C3_____ -1.5294 -0.3679 0.0000 C.ar 1 <1> -0.0940 4 C4_____ -1.9108 0.9708 0.0000 C.ar 1 <1> 0.3030 5 C5_____ -3.2239 1.3838 0.0000 C.ar 1 <1> -0.1560 6 C6_____ -4.1935 0.3924 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.0706 -0.3679 0.0000 C.ar 1 <1> -0.0940 8 C8_____ 0.9056 -1.3555 0.0000 C.ar 1 <1> -0.0250 9 C9_____ 2.2218 -0.9460 0.0000 C.ar 1 <1> -0.3520 10 C10____ 2.5935 0.3924 0.0000 C.ar 1 <1> -0.1500 11 C11____ 1.6239 1.3838 0.0000 C.ar 1 <1> -0.1560 12 C12____ 0.3108 0.9708 0.0000 C.ar 1 <1> 0.3030 13 O13____ -0.8000 1.7944 0.0000 O.3 1 <1> -0.7640 14 Cl14____ -5.0805 -2.1618 0.0000 Cl 1 <1> 0.1000 15 Cl15____ 3.4805 -2.1618 0.0000 Cl 1 <1> 0.1000 16 H16____ -2.2543 -2.4099 0.0000 H 1 <1> 0.2610 17 H17____ -3.4836 2.4363 0.0000 H 1 <1> 0.2510 18 H18____ -5.2448 0.6568 0.0000 H 1 <1> 0.2430 19 H19____ 0.6543 -2.4099 0.0000 H 1 <1> 0.2610 20 H20____ 1.8836 2.4363 0.0000 H 1 <1> 0.2520 21 H21____ 3.6448 0.6568 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF07_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8218 -1.0960 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -2.5056 -1.5055 0.0000 C.ar 1 <1> -0.0250 3 C3_____ -1.5294 -0.5179 0.0000 C.ar 1 <1> -0.0940 4 C4_____ -1.9108 0.8208 0.0000 C.ar 1 <1> 0.3030 5 C5_____ -3.2239 1.2338 0.0000 C.ar 1 <1> -0.1560 6 C6_____ -4.1935 0.2424 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.0706 -0.5179 0.0000 C.ar 1 <1> -0.0940 8 C8_____ 0.9056 -1.5055 0.0000 C.ar 1 <1> -0.0250 9 C9_____ 2.2218 -1.0960 0.0000 C.ar 1 <1> -0.3520 10 C10____ 2.5935 0.2424 0.0000 C.ar 1 <1> -0.1500 11 C11____ 1.6239 1.2338 0.0000 C.ar 1 <1> -0.1560 12 C12____ 0.3108 0.8208 0.0000 C.ar 1 <1> 0.3030 13 O13____ -0.8000 1.6444 0.0000 O.3 1 <1> -0.7640 14 Cl14____ -5.0805 -2.3118 0.0000 Cl 1 <1> 0.1000 15 Cl15____ 3.4805 -2.3118 0.0000 Cl 1 <1> 0.1000 16 H16____ -2.2543 -2.5599 0.0000 H 1 <1> 0.2610 17 H17____ -3.4836 2.2863 0.0000 H 1 <1> 0.2510 18 H18____ -5.2448 0.5068 0.0000 H 1 <1> 0.2430 19 H19____ 0.6543 -2.5599 0.0000 H 1 <1> 0.2610 20 H20____ 1.8836 2.2863 0.0000 H 1 <1> 0.2520 21 H21____ 3.6448 0.5068 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF07_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0218 -0.9460 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -1.7056 -1.3555 0.0000 C.ar 1 <1> -0.0250 3 C3_____ -0.7294 -0.3679 0.0000 C.ar 1 <1> -0.0940 4 C4_____ -1.1108 0.9708 0.0000 C.ar 1 <1> 0.3030 5 C5_____ -2.4239 1.3838 0.0000 C.ar 1 <1> -0.1560 6 C6_____ -3.3935 0.3924 0.0000 C.ar 1 <1> -0.1500 7 C7_____ 0.7294 -0.3679 0.0000 C.ar 1 <1> -0.0940 8 C8_____ 1.7056 -1.3555 0.0000 C.ar 1 <1> -0.0250 9 C9_____ 3.0218 -0.9460 0.0000 C.ar 1 <1> -0.3520 10 C10____ 3.3935 0.3924 0.0000 C.ar 1 <1> -0.1500 11 C11____ 2.4239 1.3838 0.0000 C.ar 1 <1> -0.1560 12 C12____ 1.1108 0.9708 0.0000 C.ar 1 <1> 0.3030 13 O13____ 0.0000 1.7944 0.0000 O.3 1 <1> -0.7640 14 Cl14____ -4.2805 -2.1618 0.0000 Cl 1 <1> 0.1000 15 Cl15____ 4.2805 -2.1618 0.0000 Cl 1 <1> 0.1000 16 H16____ -1.4543 -2.4099 0.0000 H 1 <1> 0.2610 17 H17____ -2.6836 2.4363 0.0000 H 1 <1> 0.2510 18 H18____ -4.4448 0.6568 0.0000 H 1 <1> 0.2430 19 H19____ 1.4543 -2.4099 0.0000 H 1 <1> 0.2610 20 H20____ 2.6836 2.4363 0.0000 H 1 <1> 0.2520 21 H21____ 4.4448 0.6568 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF07_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0218 -1.0960 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 1.7056 -1.5055 0.0000 C.ar 1 <1> -0.0250 3 C3_____ 0.7294 -0.5179 0.0000 C.ar 1 <1> -0.0940 4 C4_____ 1.1108 0.8208 0.0000 C.ar 1 <1> 0.3030 5 C5_____ 2.4239 1.2338 0.0000 C.ar 1 <1> -0.1560 6 C6_____ 3.3935 0.2424 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.7294 -0.5179 0.0000 C.ar 1 <1> -0.0940 8 C8_____ -1.7056 -1.5055 0.0000 C.ar 1 <1> -0.0250 9 C9_____ -3.0218 -1.0960 0.0000 C.ar 1 <1> -0.3520 10 C10____ -3.3935 0.2424 0.0000 C.ar 1 <1> -0.1500 11 C11____ -2.4239 1.2338 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.1108 0.8208 0.0000 C.ar 1 <1> 0.3030 13 O13____ 0.0000 1.6444 0.0000 O.3 1 <1> -0.7640 14 Cl14____ 4.2805 -2.3118 0.0000 Cl 1 <1> 0.1000 15 Cl15____ -4.2805 -2.3118 0.0000 Cl 1 <1> 0.1000 16 H16____ 1.4543 -2.5599 0.0000 H 1 <1> 0.2610 17 H17____ 2.6836 2.2863 0.0000 H 1 <1> 0.2510 18 H18____ 4.4448 0.5068 0.0000 H 1 <1> 0.2430 19 H19____ -1.4543 -2.5599 0.0000 H 1 <1> 0.2610 20 H20____ -2.6836 2.2863 0.0000 H 1 <1> 0.2520 21 H21____ -4.4448 0.5068 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF07_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2218 -0.9460 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 0.9056 -1.3555 0.0000 C.ar 1 <1> -0.0250 3 C3_____ -0.0706 -0.3679 0.0000 C.ar 1 <1> -0.0940 4 C4_____ 0.3108 0.9708 0.0000 C.ar 1 <1> 0.3030 5 C5_____ 1.6239 1.3838 0.0000 C.ar 1 <1> -0.1560 6 C6_____ 2.5935 0.3924 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -1.5294 -0.3679 0.0000 C.ar 1 <1> -0.0940 8 C8_____ -2.5056 -1.3555 0.0000 C.ar 1 <1> -0.0250 9 C9_____ -3.8218 -0.9460 0.0000 C.ar 1 <1> -0.3520 10 C10____ -4.1935 0.3924 0.0000 C.ar 1 <1> -0.1500 11 C11____ -3.2239 1.3838 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.9108 0.9708 0.0000 C.ar 1 <1> 0.3030 13 O13____ -0.8000 1.7944 0.0000 O.3 1 <1> -0.7640 14 Cl14____ 3.4805 -2.1618 0.0000 Cl 1 <1> 0.1000 15 Cl15____ -5.0805 -2.1618 0.0000 Cl 1 <1> 0.1000 16 H16____ 0.6543 -2.4099 0.0000 H 1 <1> 0.2610 17 H17____ 1.8836 2.4363 0.0000 H 1 <1> 0.2510 18 H18____ 3.6448 0.6568 0.0000 H 1 <1> 0.2430 19 H19____ -2.2543 -2.4099 0.0000 H 1 <1> 0.2610 20 H20____ -3.4836 2.4363 0.0000 H 1 <1> 0.2520 21 H21____ -5.2448 0.6568 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF07_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2218 -1.0960 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 0.9056 -1.5055 0.0000 C.ar 1 <1> -0.0250 3 C3_____ -0.0706 -0.5179 0.0000 C.ar 1 <1> -0.0940 4 C4_____ 0.3108 0.8208 0.0000 C.ar 1 <1> 0.3030 5 C5_____ 1.6239 1.2338 0.0000 C.ar 1 <1> -0.1560 6 C6_____ 2.5935 0.2424 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -1.5294 -0.5179 0.0000 C.ar 1 <1> -0.0940 8 C8_____ -2.5056 -1.5055 0.0000 C.ar 1 <1> -0.0250 9 C9_____ -3.8218 -1.0960 0.0000 C.ar 1 <1> -0.3520 10 C10____ -4.1935 0.2424 0.0000 C.ar 1 <1> -0.1500 11 C11____ -3.2239 1.2338 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.9108 0.8208 0.0000 C.ar 1 <1> 0.3030 13 O13____ -0.8000 1.6444 0.0000 O.3 1 <1> -0.7640 14 Cl14____ 3.4805 -2.3118 0.0000 Cl 1 <1> 0.1000 15 Cl15____ -5.0805 -2.3118 0.0000 Cl 1 <1> 0.1000 16 H16____ 0.6543 -2.5599 0.0000 H 1 <1> 0.2610 17 H17____ 1.8836 2.2863 0.0000 H 1 <1> 0.2510 18 H18____ 3.6448 0.5068 0.0000 H 1 <1> 0.2430 19 H19____ -2.2543 -2.5599 0.0000 H 1 <1> 0.2610 20 H20____ -3.4836 2.2863 0.0000 H 1 <1> 0.2520 21 H21____ -5.2448 0.5068 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF07_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF07_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0218 -0.9460 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 1.7056 -1.3555 0.0000 C.ar 1 <1> -0.0250 3 C3_____ 0.7294 -0.3679 0.0000 C.ar 1 <1> -0.0940 4 C4_____ 1.1108 0.9708 0.0000 C.ar 1 <1> 0.3030 5 C5_____ 2.4239 1.3838 0.0000 C.ar 1 <1> -0.1560 6 C6_____ 3.3935 0.3924 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.7294 -0.3679 0.0000 C.ar 1 <1> -0.0940 8 C8_____ -1.7056 -1.3555 0.0000 C.ar 1 <1> -0.0250 9 C9_____ -3.0218 -0.9460 0.0000 C.ar 1 <1> -0.3520 10 C10____ -3.3935 0.3924 0.0000 C.ar 1 <1> -0.1500 11 C11____ -2.4239 1.3838 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.1108 0.9708 0.0000 C.ar 1 <1> 0.3030 13 O13____ 0.0000 1.7944 0.0000 O.3 1 <1> -0.7640 14 Cl14____ 4.2805 -2.1618 0.0000 Cl 1 <1> 0.1000 15 Cl15____ -4.2805 -2.1618 0.0000 Cl 1 <1> 0.1000 16 H16____ 1.4543 -2.4099 0.0000 H 1 <1> 0.2610 17 H17____ 2.6836 2.4363 0.0000 H 1 <1> 0.2510 18 H18____ 4.4448 0.6568 0.0000 H 1 <1> 0.2430 19 H19____ -1.4543 -2.4099 0.0000 H 1 <1> 0.2610 20 H20____ -2.6836 2.4363 0.0000 H 1 <1> 0.2520 21 H21____ -4.4448 0.6568 0.0000 H 1 <1> 0.2430 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF08_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF08_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0490 0.8644 0.0000 C.ar 1 <1> -0.1280 2 C2_____ 1.7195 1.2334 0.0000 C.ar 1 <1> -0.2460 3 C3_____ 0.7226 0.2755 0.0000 C.ar 1 <1> -0.0600 4 C4_____ 1.1181 -1.0620 0.0000 C.ar 1 <1> 0.3090 5 C5_____ 2.4272 -1.4838 0.0000 C.ar 1 <1> -0.0890 6 C6_____ 3.3773 -0.4839 0.0000 C.ar 1 <1> -0.3290 7 C7_____ -0.7381 0.2662 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -1.7350 1.2345 0.0000 C.ar 1 <1> -0.0620 9 C9_____ -3.0568 0.8189 0.0000 C.ar 1 <1> -0.2260 10 C10____ -3.3918 -0.5351 0.0000 C.ar 1 <1> -0.1500 11 C11____ -2.4037 -1.4985 0.0000 C.ar 1 <1> -0.3390 12 C12____ -1.0960 -1.0815 0.0000 C.ar 1 <1> 0.3630 13 O13____ 0.0184 -1.8915 0.0000 O.3 1 <1> -0.7450 14 Cl14____ 5.0700 -0.9282 0.0000 Cl 1 <1> 0.1310 15 Cl15____ 1.3275 2.9390 0.0000 Cl 1 <1> 0.1670 16 H16____ 3.8282 1.6179 0.0000 H 1 <1> 0.2680 17 H17____ 2.6879 -2.5360 0.0000 H 1 <1> 0.2830 18 Cl18____ -2.8044 -3.2020 0.0000 Cl 1 <1> 0.1810 19 H19____ -4.4318 -0.8410 0.0000 H 1 <1> 0.2410 20 H20____ -3.8515 1.5562 0.0000 H 1 <1> 0.2200 21 H21____ -1.4897 2.2904 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF08_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF08_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8490 -0.1956 0.0000 C.ar 1 <1> -0.1280 2 C2_____ 0.5195 0.1734 0.0000 C.ar 1 <1> -0.2460 3 C3_____ -0.4774 -0.7845 0.0000 C.ar 1 <1> -0.0600 4 C4_____ -0.0819 -2.1220 0.0000 C.ar 1 <1> 0.3090 5 C5_____ 1.2272 -2.5438 0.0000 C.ar 1 <1> -0.0890 6 C6_____ 2.1773 -1.5439 0.0000 C.ar 1 <1> -0.3290 7 C7_____ -1.9381 -0.7938 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -2.9350 0.1745 0.0000 C.ar 1 <1> -0.0620 9 C9_____ -4.2568 -0.2411 0.0000 C.ar 1 <1> -0.2260 10 C10____ -4.5918 -1.5951 0.0000 C.ar 1 <1> -0.1500 11 C11____ -3.6037 -2.5585 0.0000 C.ar 1 <1> -0.3390 12 C12____ -2.2960 -2.1415 0.0000 C.ar 1 <1> 0.3630 13 O13____ -1.1816 -2.9515 0.0000 O.3 1 <1> -0.7450 14 Cl14____ 3.8700 -1.9882 0.0000 Cl 1 <1> 0.1310 15 Cl15____ 0.1275 1.8790 0.0000 Cl 1 <1> 0.1670 16 H16____ 2.6282 0.5579 0.0000 H 1 <1> 0.2680 17 H17____ 1.4879 -3.5960 0.0000 H 1 <1> 0.2830 18 Cl18____ -4.0044 -4.2620 0.0000 Cl 1 <1> 0.1810 19 H19____ -5.6318 -1.9010 0.0000 H 1 <1> 0.2410 20 H20____ -5.0515 0.4962 0.0000 H 1 <1> 0.2200 21 H21____ -2.6897 1.2304 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF08_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF08_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8490 0.8644 0.0000 C.ar 1 <1> -0.1280 2 C2_____ 0.5195 1.2334 0.0000 C.ar 1 <1> -0.2460 3 C3_____ -0.4774 0.2755 0.0000 C.ar 1 <1> -0.0600 4 C4_____ -0.0819 -1.0620 0.0000 C.ar 1 <1> 0.3090 5 C5_____ 1.2272 -1.4838 0.0000 C.ar 1 <1> -0.0890 6 C6_____ 2.1773 -0.4839 0.0000 C.ar 1 <1> -0.3290 7 C7_____ -1.9381 0.2662 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -2.9350 1.2345 0.0000 C.ar 1 <1> -0.0620 9 C9_____ -4.2568 0.8189 0.0000 C.ar 1 <1> -0.2260 10 C10____ -4.5918 -0.5351 0.0000 C.ar 1 <1> -0.1500 11 C11____ -3.6037 -1.4985 0.0000 C.ar 1 <1> -0.3390 12 C12____ -2.2960 -1.0815 0.0000 C.ar 1 <1> 0.3630 13 O13____ -1.1816 -1.8915 0.0000 O.3 1 <1> -0.7450 14 Cl14____ 3.8700 -0.9282 0.0000 Cl 1 <1> 0.1310 15 Cl15____ 0.1275 2.9390 0.0000 Cl 1 <1> 0.1670 16 H16____ 2.6282 1.6179 0.0000 H 1 <1> 0.2680 17 H17____ 1.4879 -2.5360 0.0000 H 1 <1> 0.2830 18 Cl18____ -4.0044 -3.2020 0.0000 Cl 1 <1> 0.1810 19 H19____ -5.6318 -0.8410 0.0000 H 1 <1> 0.2410 20 H20____ -5.0515 1.5562 0.0000 H 1 <1> 0.2200 21 H21____ -2.6897 2.2904 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF08_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF08_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0490 -0.1956 0.0000 C.ar 1 <1> -0.1280 2 C2_____ 1.7195 0.1734 0.0000 C.ar 1 <1> -0.2460 3 C3_____ 0.7226 -0.7845 0.0000 C.ar 1 <1> -0.0600 4 C4_____ 1.1181 -2.1220 0.0000 C.ar 1 <1> 0.3090 5 C5_____ 2.4272 -2.5438 0.0000 C.ar 1 <1> -0.0890 6 C6_____ 3.3773 -1.5439 0.0000 C.ar 1 <1> -0.3290 7 C7_____ -0.7381 -0.7938 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -1.7350 0.1745 0.0000 C.ar 1 <1> -0.0620 9 C9_____ -3.0568 -0.2411 0.0000 C.ar 1 <1> -0.2260 10 C10____ -3.3918 -1.5951 0.0000 C.ar 1 <1> -0.1500 11 C11____ -2.4037 -2.5585 0.0000 C.ar 1 <1> -0.3390 12 C12____ -1.0960 -2.1415 0.0000 C.ar 1 <1> 0.3630 13 O13____ 0.0184 -2.9515 0.0000 O.3 1 <1> -0.7450 14 Cl14____ 5.0700 -1.9882 0.0000 Cl 1 <1> 0.1310 15 Cl15____ 1.3275 1.8790 0.0000 Cl 1 <1> 0.1670 16 H16____ 3.8282 0.5579 0.0000 H 1 <1> 0.2680 17 H17____ 2.6879 -3.5960 0.0000 H 1 <1> 0.2830 18 Cl18____ -2.8044 -4.2620 0.0000 Cl 1 <1> 0.1810 19 H19____ -4.4318 -1.9010 0.0000 H 1 <1> 0.2410 20 H20____ -3.8515 0.4962 0.0000 H 1 <1> 0.2200 21 H21____ -1.4897 1.2304 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF08_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:07 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:07 2003 @MOLECULE PCDF08_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0506 0.8470 0.0000 C.ar 1 <1> -0.1280 2 C2_____ -1.7232 1.2236 0.0000 C.ar 1 <1> -0.2460 3 C3_____ -0.7209 0.2714 0.0000 C.ar 1 <1> -0.0600 4 C4_____ -1.1088 -1.0683 0.0000 C.ar 1 <1> 0.3090 5 C5_____ -2.4155 -1.4976 0.0000 C.ar 1 <1> -0.0890 6 C6_____ -3.3713 -0.5031 0.0000 C.ar 1 <1> -0.3290 7 C7_____ 0.7399 0.2704 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.7312 1.2443 0.0000 C.ar 1 <1> -0.0620 9 C9_____ 3.0554 0.8363 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3980 -0.5158 0.0000 C.ar 1 <1> -0.1500 11 C11____ 2.4154 -1.4848 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.1054 -1.0753 0.0000 C.ar 1 <1> 0.3630 13 O13____ -0.0044 -1.8916 0.0000 O.3 1 <1> -0.7450 14 Cl14____ -5.0614 -0.9570 0.0000 Cl 1 <1> 0.1310 15 Cl15____ -1.3410 2.9314 0.0000 Cl 1 <1> 0.1670 16 H16____ -3.8341 1.5961 0.0000 H 1 <1> 0.2680 17 H17____ -2.6702 -2.5512 0.0000 H 1 <1> 0.2830 18 Cl18____ 2.8258 -3.1860 0.0000 Cl 1 <1> 0.1810 19 H19____ 4.4397 -0.8158 0.0000 H 1 <1> 0.2410 20 H20____ 3.8458 1.5780 0.0000 H 1 <1> 0.2200 21 H21____ 1.4799 2.2988 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF08_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF08_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0706 -0.2130 0.0000 C.ar 1 <1> -0.1280 2 C2_____ -1.7432 0.1636 0.0000 C.ar 1 <1> -0.2460 3 C3_____ -0.7409 -0.7886 0.0000 C.ar 1 <1> -0.0600 4 C4_____ -1.1288 -2.1283 0.0000 C.ar 1 <1> 0.3090 5 C5_____ -2.4355 -2.5576 0.0000 C.ar 1 <1> -0.0890 6 C6_____ -3.3913 -1.5631 0.0000 C.ar 1 <1> -0.3290 7 C7_____ 0.7199 -0.7896 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.7112 0.1843 0.0000 C.ar 1 <1> -0.0620 9 C9_____ 3.0354 -0.2237 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3780 -1.5758 0.0000 C.ar 1 <1> -0.1500 11 C11____ 2.3954 -2.5448 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.0854 -2.1353 0.0000 C.ar 1 <1> 0.3630 13 O13____ -0.0244 -2.9516 0.0000 O.3 1 <1> -0.7450 14 Cl14____ -5.0814 -2.0170 0.0000 Cl 1 <1> 0.1310 15 Cl15____ -1.3610 1.8714 0.0000 Cl 1 <1> 0.1670 16 H16____ -3.8541 0.5361 0.0000 H 1 <1> 0.2680 17 H17____ -2.6902 -3.6112 0.0000 H 1 <1> 0.2830 18 Cl18____ 2.8058 -4.2460 0.0000 Cl 1 <1> 0.1810 19 H19____ 4.4197 -1.8758 0.0000 H 1 <1> 0.2410 20 H20____ 3.8258 0.5180 0.0000 H 1 <1> 0.2200 21 H21____ 1.4599 1.2388 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF08_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF08_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0706 0.8470 0.0000 C.ar 1 <1> -0.1280 2 C2_____ -1.7432 1.2236 0.0000 C.ar 1 <1> -0.2460 3 C3_____ -0.7409 0.2714 0.0000 C.ar 1 <1> -0.0600 4 C4_____ -1.1288 -1.0683 0.0000 C.ar 1 <1> 0.3090 5 C5_____ -2.4355 -1.4976 0.0000 C.ar 1 <1> -0.0890 6 C6_____ -3.3913 -0.5031 0.0000 C.ar 1 <1> -0.3290 7 C7_____ 0.7199 0.2704 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.7112 1.2443 0.0000 C.ar 1 <1> -0.0620 9 C9_____ 3.0354 0.8363 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3780 -0.5158 0.0000 C.ar 1 <1> -0.1500 11 C11____ 2.3954 -1.4848 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.0854 -1.0753 0.0000 C.ar 1 <1> 0.3630 13 O13____ -0.0244 -1.8916 0.0000 O.3 1 <1> -0.7450 14 Cl14____ -5.0814 -0.9570 0.0000 Cl 1 <1> 0.1310 15 Cl15____ -1.3610 2.9314 0.0000 Cl 1 <1> 0.1670 16 H16____ -3.8541 1.5961 0.0000 H 1 <1> 0.2680 17 H17____ -2.6902 -2.5512 0.0000 H 1 <1> 0.2830 18 Cl18____ 2.8058 -3.1860 0.0000 Cl 1 <1> 0.1810 19 H19____ 4.4197 -0.8158 0.0000 H 1 <1> 0.2410 20 H20____ 3.8258 1.5780 0.0000 H 1 <1> 0.2200 21 H21____ 1.4599 2.2988 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF08_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF08_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0506 -0.2130 0.0000 C.ar 1 <1> -0.1280 2 C2_____ -1.7232 0.1636 0.0000 C.ar 1 <1> -0.2460 3 C3_____ -0.7209 -0.7886 0.0000 C.ar 1 <1> -0.0600 4 C4_____ -1.1088 -2.1283 0.0000 C.ar 1 <1> 0.3090 5 C5_____ -2.4155 -2.5576 0.0000 C.ar 1 <1> -0.0890 6 C6_____ -3.3713 -1.5631 0.0000 C.ar 1 <1> -0.3290 7 C7_____ 0.7399 -0.7896 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.7312 0.1843 0.0000 C.ar 1 <1> -0.0620 9 C9_____ 3.0554 -0.2237 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3980 -1.5758 0.0000 C.ar 1 <1> -0.1500 11 C11____ 2.4154 -2.5448 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.1054 -2.1353 0.0000 C.ar 1 <1> 0.3630 13 O13____ -0.0044 -2.9516 0.0000 O.3 1 <1> -0.7450 14 Cl14____ -5.0614 -2.0170 0.0000 Cl 1 <1> 0.1310 15 Cl15____ -1.3410 1.8714 0.0000 Cl 1 <1> 0.1670 16 H16____ -3.8341 0.5361 0.0000 H 1 <1> 0.2680 17 H17____ -2.6702 -3.6112 0.0000 H 1 <1> 0.2830 18 Cl18____ 2.8258 -4.2460 0.0000 Cl 1 <1> 0.1810 19 H19____ 4.4397 -1.8758 0.0000 H 1 <1> 0.2410 20 H20____ 3.8458 0.5180 0.0000 H 1 <1> 0.2200 21 H21____ 1.4799 1.2388 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF08_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF08_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0456 -1.1196 0.0000 C.ar 1 <1> -0.1280 2 C2_____ -1.7163 -1.4896 0.0000 C.ar 1 <1> -0.2460 3 C3_____ -0.7189 -0.5322 0.0000 C.ar 1 <1> -0.0600 4 C4_____ -1.1136 0.8055 0.0000 C.ar 1 <1> 0.3090 5 C5_____ -2.4224 1.2281 0.0000 C.ar 1 <1> -0.0890 6 C6_____ -3.3731 0.2289 0.0000 C.ar 1 <1> -0.3290 7 C7_____ 0.7419 -0.5238 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.7381 -1.4928 0.0000 C.ar 1 <1> -0.0620 9 C9_____ 3.0602 -1.0780 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3960 0.2758 0.0000 C.ar 1 <1> -0.1500 11 C11____ 2.4085 1.2398 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.1006 0.8237 0.0000 C.ar 1 <1> 0.3630 13 O13____ -0.0133 1.6344 0.0000 O.3 1 <1> -0.7450 14 Cl14____ -5.0655 0.6742 0.0000 Cl 1 <1> 0.1310 15 Cl15____ -1.3255 -3.1953 0.0000 Cl 1 <1> 0.1670 16 H16____ -3.8253 -1.8727 0.0000 H 1 <1> 0.2680 17 H17____ -2.6824 2.2805 0.0000 H 1 <1> 0.2830 18 Cl18____ 2.8103 2.9431 0.0000 Cl 1 <1> 0.1810 19 H19____ 4.4362 0.5810 0.0000 H 1 <1> 0.2410 20 H20____ 3.8544 -1.8158 0.0000 H 1 <1> 0.2200 21 H21____ 1.4922 -2.5485 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF08_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF08_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0656 -2.1796 0.0000 C.ar 1 <1> -0.1280 2 C2_____ -1.7363 -2.5496 0.0000 C.ar 1 <1> -0.2460 3 C3_____ -0.7389 -1.5922 0.0000 C.ar 1 <1> -0.0600 4 C4_____ -1.1336 -0.2545 0.0000 C.ar 1 <1> 0.3090 5 C5_____ -2.4424 0.1681 0.0000 C.ar 1 <1> -0.0890 6 C6_____ -3.3931 -0.8311 0.0000 C.ar 1 <1> -0.3290 7 C7_____ 0.7219 -1.5838 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.7181 -2.5528 0.0000 C.ar 1 <1> -0.0620 9 C9_____ 3.0402 -2.1380 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3760 -0.7842 0.0000 C.ar 1 <1> -0.1500 11 C11____ 2.3885 0.1798 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.0806 -0.2363 0.0000 C.ar 1 <1> 0.3630 13 O13____ -0.0333 0.5744 0.0000 O.3 1 <1> -0.7450 14 Cl14____ -5.0855 -0.3858 0.0000 Cl 1 <1> 0.1310 15 Cl15____ -1.3455 -4.2553 0.0000 Cl 1 <1> 0.1670 16 H16____ -3.8453 -2.9327 0.0000 H 1 <1> 0.2680 17 H17____ -2.7024 1.2205 0.0000 H 1 <1> 0.2830 18 Cl18____ 2.7903 1.8831 0.0000 Cl 1 <1> 0.1810 19 H19____ 4.4162 -0.4790 0.0000 H 1 <1> 0.2410 20 H20____ 3.8344 -2.8758 0.0000 H 1 <1> 0.2200 21 H21____ 1.4722 -3.6085 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF08_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF08_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0656 -1.1196 0.0000 C.ar 1 <1> -0.1280 2 C2_____ -1.7363 -1.4896 0.0000 C.ar 1 <1> -0.2460 3 C3_____ -0.7389 -0.5322 0.0000 C.ar 1 <1> -0.0600 4 C4_____ -1.1336 0.8055 0.0000 C.ar 1 <1> 0.3090 5 C5_____ -2.4424 1.2281 0.0000 C.ar 1 <1> -0.0890 6 C6_____ -3.3931 0.2289 0.0000 C.ar 1 <1> -0.3290 7 C7_____ 0.7219 -0.5238 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.7181 -1.4928 0.0000 C.ar 1 <1> -0.0620 9 C9_____ 3.0402 -1.0780 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3760 0.2758 0.0000 C.ar 1 <1> -0.1500 11 C11____ 2.3885 1.2398 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.0806 0.8237 0.0000 C.ar 1 <1> 0.3630 13 O13____ -0.0333 1.6344 0.0000 O.3 1 <1> -0.7450 14 Cl14____ -5.0855 0.6742 0.0000 Cl 1 <1> 0.1310 15 Cl15____ -1.3455 -3.1953 0.0000 Cl 1 <1> 0.1670 16 H16____ -3.8453 -1.8727 0.0000 H 1 <1> 0.2680 17 H17____ -2.7024 2.2805 0.0000 H 1 <1> 0.2830 18 Cl18____ 2.7903 2.9431 0.0000 Cl 1 <1> 0.1810 19 H19____ 4.4162 0.5810 0.0000 H 1 <1> 0.2410 20 H20____ 3.8344 -1.8158 0.0000 H 1 <1> 0.2200 21 H21____ 1.4722 -2.5485 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF08_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF08_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0456 -2.1796 0.0000 C.ar 1 <1> -0.1280 2 C2_____ -1.7163 -2.5496 0.0000 C.ar 1 <1> -0.2460 3 C3_____ -0.7189 -1.5922 0.0000 C.ar 1 <1> -0.0600 4 C4_____ -1.1136 -0.2545 0.0000 C.ar 1 <1> 0.3090 5 C5_____ -2.4224 0.1681 0.0000 C.ar 1 <1> -0.0890 6 C6_____ -3.3731 -0.8311 0.0000 C.ar 1 <1> -0.3290 7 C7_____ 0.7419 -1.5838 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.7381 -2.5528 0.0000 C.ar 1 <1> -0.0620 9 C9_____ 3.0602 -2.1380 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3960 -0.7842 0.0000 C.ar 1 <1> -0.1500 11 C11____ 2.4085 0.1798 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.1006 -0.2363 0.0000 C.ar 1 <1> 0.3630 13 O13____ -0.0133 0.5744 0.0000 O.3 1 <1> -0.7450 14 Cl14____ -5.0655 -0.3858 0.0000 Cl 1 <1> 0.1310 15 Cl15____ -1.3255 -4.2553 0.0000 Cl 1 <1> 0.1670 16 H16____ -3.8253 -2.9327 0.0000 H 1 <1> 0.2680 17 H17____ -2.6824 1.2205 0.0000 H 1 <1> 0.2830 18 Cl18____ 2.8103 1.8831 0.0000 Cl 1 <1> 0.1810 19 H19____ 4.4362 -0.4790 0.0000 H 1 <1> 0.2410 20 H20____ 3.8544 -2.8758 0.0000 H 1 <1> 0.2200 21 H21____ 1.4922 -3.6085 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF08_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF08_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0552 -1.1023 0.0000 C.ar 1 <1> -0.1280 2 C2_____ 1.7280 -1.4798 0.0000 C.ar 1 <1> -0.2460 3 C3_____ 0.7251 -0.5281 0.0000 C.ar 1 <1> -0.0600 4 C4_____ 1.1122 0.8118 0.0000 C.ar 1 <1> 0.3090 5 C5_____ 2.4186 1.2419 0.0000 C.ar 1 <1> -0.0890 6 C6_____ 3.3750 0.2480 0.0000 C.ar 1 <1> -0.3290 7 C7_____ -0.7356 -0.5280 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -1.7264 -1.5026 0.0000 C.ar 1 <1> -0.0620 9 C9_____ -3.0508 -1.0954 0.0000 C.ar 1 <1> -0.2260 10 C10____ -3.3943 0.2565 0.0000 C.ar 1 <1> -0.1500 11 C11____ -2.4123 1.2261 0.0000 C.ar 1 <1> -0.3390 12 C12____ -1.1020 0.8174 0.0000 C.ar 1 <1> 0.3630 13 O13____ 0.0073 1.6344 0.0000 O.3 1 <1> -0.7450 14 Cl14____ 5.0648 0.7030 0.0000 Cl 1 <1> 0.1310 15 Cl15____ 1.3469 -3.1877 0.0000 Cl 1 <1> 0.1670 16 H16____ 3.8392 -1.8509 0.0000 H 1 <1> 0.2680 17 H17____ 2.6727 2.2957 0.0000 H 1 <1> 0.2830 18 Cl18____ -2.8237 2.9271 0.0000 Cl 1 <1> 0.1810 19 H19____ -4.4362 0.5558 0.0000 H 1 <1> 0.2410 20 H20____ -3.8408 -1.8376 0.0000 H 1 <1> 0.2200 21 H21____ -1.4744 -2.5569 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF08_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF08_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8552 -2.1623 0.0000 C.ar 1 <1> -0.1280 2 C2_____ 0.5280 -2.5398 0.0000 C.ar 1 <1> -0.2460 3 C3_____ -0.4749 -1.5881 0.0000 C.ar 1 <1> -0.0600 4 C4_____ -0.0878 -0.2482 0.0000 C.ar 1 <1> 0.3090 5 C5_____ 1.2186 0.1819 0.0000 C.ar 1 <1> -0.0890 6 C6_____ 2.1750 -0.8120 0.0000 C.ar 1 <1> -0.3290 7 C7_____ -1.9356 -1.5880 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -2.9264 -2.5626 0.0000 C.ar 1 <1> -0.0620 9 C9_____ -4.2508 -2.1554 0.0000 C.ar 1 <1> -0.2260 10 C10____ -4.5943 -0.8035 0.0000 C.ar 1 <1> -0.1500 11 C11____ -3.6123 0.1661 0.0000 C.ar 1 <1> -0.3390 12 C12____ -2.3020 -0.2426 0.0000 C.ar 1 <1> 0.3630 13 O13____ -1.1927 0.5744 0.0000 O.3 1 <1> -0.7450 14 Cl14____ 3.8648 -0.3570 0.0000 Cl 1 <1> 0.1310 15 Cl15____ 0.1469 -4.2477 0.0000 Cl 1 <1> 0.1670 16 H16____ 2.6392 -2.9109 0.0000 H 1 <1> 0.2680 17 H17____ 1.4727 1.2357 0.0000 H 1 <1> 0.2830 18 Cl18____ -4.0237 1.8671 0.0000 Cl 1 <1> 0.1810 19 H19____ -5.6362 -0.5042 0.0000 H 1 <1> 0.2410 20 H20____ -5.0408 -2.8976 0.0000 H 1 <1> 0.2200 21 H21____ -2.6744 -3.6169 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF08_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF08_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8552 -1.1023 0.0000 C.ar 1 <1> -0.1280 2 C2_____ 0.5280 -1.4798 0.0000 C.ar 1 <1> -0.2460 3 C3_____ -0.4749 -0.5281 0.0000 C.ar 1 <1> -0.0600 4 C4_____ -0.0878 0.8118 0.0000 C.ar 1 <1> 0.3090 5 C5_____ 1.2186 1.2419 0.0000 C.ar 1 <1> -0.0890 6 C6_____ 2.1750 0.2480 0.0000 C.ar 1 <1> -0.3290 7 C7_____ -1.9356 -0.5280 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -2.9264 -1.5026 0.0000 C.ar 1 <1> -0.0620 9 C9_____ -4.2508 -1.0954 0.0000 C.ar 1 <1> -0.2260 10 C10____ -4.5943 0.2565 0.0000 C.ar 1 <1> -0.1500 11 C11____ -3.6123 1.2261 0.0000 C.ar 1 <1> -0.3390 12 C12____ -2.3020 0.8174 0.0000 C.ar 1 <1> 0.3630 13 O13____ -1.1927 1.6344 0.0000 O.3 1 <1> -0.7450 14 Cl14____ 3.8648 0.7030 0.0000 Cl 1 <1> 0.1310 15 Cl15____ 0.1469 -3.1877 0.0000 Cl 1 <1> 0.1670 16 H16____ 2.6392 -1.8509 0.0000 H 1 <1> 0.2680 17 H17____ 1.4727 2.2957 0.0000 H 1 <1> 0.2830 18 Cl18____ -4.0237 2.9271 0.0000 Cl 1 <1> 0.1810 19 H19____ -5.6362 0.5558 0.0000 H 1 <1> 0.2410 20 H20____ -5.0408 -1.8376 0.0000 H 1 <1> 0.2200 21 H21____ -2.6744 -2.5569 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF08_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF08_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0552 -2.1623 0.0000 C.ar 1 <1> -0.1280 2 C2_____ 1.7280 -2.5398 0.0000 C.ar 1 <1> -0.2460 3 C3_____ 0.7251 -1.5881 0.0000 C.ar 1 <1> -0.0600 4 C4_____ 1.1122 -0.2482 0.0000 C.ar 1 <1> 0.3090 5 C5_____ 2.4186 0.1819 0.0000 C.ar 1 <1> -0.0890 6 C6_____ 3.3750 -0.8120 0.0000 C.ar 1 <1> -0.3290 7 C7_____ -0.7356 -1.5880 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -1.7264 -2.5626 0.0000 C.ar 1 <1> -0.0620 9 C9_____ -3.0508 -2.1554 0.0000 C.ar 1 <1> -0.2260 10 C10____ -3.3943 -0.8035 0.0000 C.ar 1 <1> -0.1500 11 C11____ -2.4123 0.1661 0.0000 C.ar 1 <1> -0.3390 12 C12____ -1.1020 -0.2426 0.0000 C.ar 1 <1> 0.3630 13 O13____ 0.0073 0.5744 0.0000 O.3 1 <1> -0.7450 14 Cl14____ 5.0648 -0.3570 0.0000 Cl 1 <1> 0.1310 15 Cl15____ 1.3469 -4.2477 0.0000 Cl 1 <1> 0.1670 16 H16____ 3.8392 -2.9109 0.0000 H 1 <1> 0.2680 17 H17____ 2.6727 1.2357 0.0000 H 1 <1> 0.2830 18 Cl18____ -2.8237 1.8671 0.0000 Cl 1 <1> 0.1810 19 H19____ -4.4362 -0.5042 0.0000 H 1 <1> 0.2410 20 H20____ -3.8408 -2.8976 0.0000 H 1 <1> 0.2200 21 H21____ -1.4744 -3.6169 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 16 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF09_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0509 0.8527 0.0000 C.ar 1 <1> -0.1290 2 C2_____ 1.7233 1.2286 0.0000 C.ar 1 <1> -0.2450 3 C3_____ 0.7217 0.2758 0.0000 C.ar 1 <1> -0.0510 4 C4_____ 1.1086 -1.0650 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 2.4164 -1.4923 0.0000 C.ar 1 <1> -0.0930 6 C6_____ 3.3716 -0.4974 0.0000 C.ar 1 <1> -0.3280 7 C7_____ -0.7378 0.2724 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -1.7266 1.2502 0.0000 C.ar 1 <1> -0.0070 9 C9_____ -3.0377 0.8254 0.0000 C.ar 1 <1> -0.3570 10 C10____ -3.3974 -0.5162 0.0000 C.ar 1 <1> -0.1460 11 C11____ -2.4184 -1.4973 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.1110 -1.0690 0.0000 C.ar 1 <1> 0.2920 13 O13____ 0.0044 -1.8876 0.0000 O.3 1 <1> -0.7600 14 Cl14____ 5.0617 -0.9514 0.0000 Cl 1 <1> 0.1310 15 H15____ 3.8342 1.6020 0.0000 H 1 <1> 0.2680 16 Cl16____ 1.3377 2.9356 0.0000 Cl 1 <1> 0.1720 17 H17____ 2.6729 -2.5455 0.0000 H 1 <1> 0.2800 18 Cl18____ -4.3090 2.0281 0.0000 Cl 1 <1> 0.1060 19 H19____ -1.4869 2.3074 0.0000 H 1 <1> 0.2870 20 H20____ -2.6652 -2.5528 0.0000 H 1 <1> 0.2540 21 H21____ -4.4460 -0.7907 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF09_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2509 -0.2073 0.0000 C.ar 1 <1> -0.1290 2 C2_____ 0.9233 0.1686 0.0000 C.ar 1 <1> -0.2450 3 C3_____ -0.0783 -0.7842 0.0000 C.ar 1 <1> -0.0510 4 C4_____ 0.3086 -2.1250 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 1.6164 -2.5523 0.0000 C.ar 1 <1> -0.0930 6 C6_____ 2.5716 -1.5574 0.0000 C.ar 1 <1> -0.3280 7 C7_____ -1.5378 -0.7876 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -2.5266 0.1902 0.0000 C.ar 1 <1> -0.0070 9 C9_____ -3.8377 -0.2346 0.0000 C.ar 1 <1> -0.3570 10 C10____ -4.1974 -1.5762 0.0000 C.ar 1 <1> -0.1460 11 C11____ -3.2184 -2.5573 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.9110 -2.1290 0.0000 C.ar 1 <1> 0.2920 13 O13____ -0.7956 -2.9476 0.0000 O.3 1 <1> -0.7600 14 Cl14____ 4.2617 -2.0114 0.0000 Cl 1 <1> 0.1310 15 H15____ 3.0342 0.5420 0.0000 H 1 <1> 0.2680 16 Cl16____ 0.5377 1.8756 0.0000 Cl 1 <1> 0.1720 17 H17____ 1.8729 -3.6055 0.0000 H 1 <1> 0.2800 18 Cl18____ -5.1090 0.9681 0.0000 Cl 1 <1> 0.1060 19 H19____ -2.2869 1.2474 0.0000 H 1 <1> 0.2870 20 H20____ -3.4652 -3.6128 0.0000 H 1 <1> 0.2540 21 H21____ -5.2460 -1.8507 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF09_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2509 0.8527 0.0000 C.ar 1 <1> -0.1290 2 C2_____ 0.9233 1.2286 0.0000 C.ar 1 <1> -0.2450 3 C3_____ -0.0783 0.2758 0.0000 C.ar 1 <1> -0.0510 4 C4_____ 0.3086 -1.0650 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 1.6164 -1.4923 0.0000 C.ar 1 <1> -0.0930 6 C6_____ 2.5716 -0.4974 0.0000 C.ar 1 <1> -0.3280 7 C7_____ -1.5378 0.2724 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -2.5266 1.2502 0.0000 C.ar 1 <1> -0.0070 9 C9_____ -3.8377 0.8254 0.0000 C.ar 1 <1> -0.3570 10 C10____ -4.1974 -0.5162 0.0000 C.ar 1 <1> -0.1460 11 C11____ -3.2184 -1.4973 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.9110 -1.0690 0.0000 C.ar 1 <1> 0.2920 13 O13____ -0.7956 -1.8876 0.0000 O.3 1 <1> -0.7600 14 Cl14____ 4.2617 -0.9514 0.0000 Cl 1 <1> 0.1310 15 H15____ 3.0342 1.6020 0.0000 H 1 <1> 0.2680 16 Cl16____ 0.5377 2.9356 0.0000 Cl 1 <1> 0.1720 17 H17____ 1.8729 -2.5455 0.0000 H 1 <1> 0.2800 18 Cl18____ -5.1090 2.0281 0.0000 Cl 1 <1> 0.1060 19 H19____ -2.2869 2.3074 0.0000 H 1 <1> 0.2870 20 H20____ -3.4652 -2.5528 0.0000 H 1 <1> 0.2540 21 H21____ -5.2460 -0.7907 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF09_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0509 -0.2073 0.0000 C.ar 1 <1> -0.1290 2 C2_____ 1.7233 0.1686 0.0000 C.ar 1 <1> -0.2450 3 C3_____ 0.7217 -0.7842 0.0000 C.ar 1 <1> -0.0510 4 C4_____ 1.1086 -2.1250 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 2.4164 -2.5523 0.0000 C.ar 1 <1> -0.0930 6 C6_____ 3.3716 -1.5574 0.0000 C.ar 1 <1> -0.3280 7 C7_____ -0.7378 -0.7876 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -1.7266 0.1902 0.0000 C.ar 1 <1> -0.0070 9 C9_____ -3.0377 -0.2346 0.0000 C.ar 1 <1> -0.3570 10 C10____ -3.3974 -1.5762 0.0000 C.ar 1 <1> -0.1460 11 C11____ -2.4184 -2.5573 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.1110 -2.1290 0.0000 C.ar 1 <1> 0.2920 13 O13____ 0.0044 -2.9476 0.0000 O.3 1 <1> -0.7600 14 Cl14____ 5.0617 -2.0114 0.0000 Cl 1 <1> 0.1310 15 H15____ 3.8342 0.5420 0.0000 H 1 <1> 0.2680 16 Cl16____ 1.3377 1.8756 0.0000 Cl 1 <1> 0.1720 17 H17____ 2.6729 -3.6055 0.0000 H 1 <1> 0.2800 18 Cl18____ -4.3090 0.9681 0.0000 Cl 1 <1> 0.1060 19 H19____ -1.4869 1.2474 0.0000 H 1 <1> 0.2870 20 H20____ -2.6652 -3.6128 0.0000 H 1 <1> 0.2540 21 H21____ -4.4460 -1.8507 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF09_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0485 0.8682 0.0000 C.ar 1 <1> -0.1290 2 C2_____ -1.7191 1.2374 0.0000 C.ar 1 <1> -0.2450 3 C3_____ -0.7223 0.2794 0.0000 C.ar 1 <1> -0.0510 4 C4_____ -1.1160 -1.0594 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4259 -1.4800 0.0000 C.ar 1 <1> -0.0930 6 C6_____ -3.3761 -0.4803 0.0000 C.ar 1 <1> -0.3280 7 C7_____ 0.7372 0.2686 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 1.7309 1.2415 0.0000 C.ar 1 <1> -0.0070 9 C9_____ 3.0398 0.8100 0.0000 C.ar 1 <1> -0.3570 10 C10____ 3.3927 -0.5334 0.0000 C.ar 1 <1> -0.1460 11 C11____ 2.4088 -1.5095 0.0000 C.ar 1 <1> -0.1560 12 C12____ 1.1036 -1.0746 0.0000 C.ar 1 <1> 0.2920 13 O13____ -0.0160 -1.8876 0.0000 O.3 1 <1> -0.7600 14 Cl14____ -5.0685 -0.9257 0.0000 Cl 1 <1> 0.1310 15 H15____ -3.8280 1.6214 0.0000 H 1 <1> 0.2680 16 Cl16____ -1.3249 2.9424 0.0000 Cl 1 <1> 0.1720 17 H17____ -2.6878 -2.5319 0.0000 H 1 <1> 0.2800 18 Cl18____ 4.3172 2.0062 0.0000 Cl 1 <1> 0.1060 19 H19____ 1.4965 2.2998 0.0000 H 1 <1> 0.2870 20 H20____ 2.6502 -2.5663 0.0000 H 1 <1> 0.2540 21 H21____ 4.4399 -0.8132 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF09_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0685 -0.1918 0.0000 C.ar 1 <1> -0.1290 2 C2_____ -1.7391 0.1774 0.0000 C.ar 1 <1> -0.2450 3 C3_____ -0.7423 -0.7806 0.0000 C.ar 1 <1> -0.0510 4 C4_____ -1.1360 -2.1194 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4459 -2.5400 0.0000 C.ar 1 <1> -0.0930 6 C6_____ -3.3961 -1.5403 0.0000 C.ar 1 <1> -0.3280 7 C7_____ 0.7172 -0.7914 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 1.7109 0.1815 0.0000 C.ar 1 <1> -0.0070 9 C9_____ 3.0198 -0.2500 0.0000 C.ar 1 <1> -0.3570 10 C10____ 3.3727 -1.5934 0.0000 C.ar 1 <1> -0.1460 11 C11____ 2.3888 -2.5695 0.0000 C.ar 1 <1> -0.1560 12 C12____ 1.0836 -2.1346 0.0000 C.ar 1 <1> 0.2920 13 O13____ -0.0360 -2.9476 0.0000 O.3 1 <1> -0.7600 14 Cl14____ -5.0885 -1.9857 0.0000 Cl 1 <1> 0.1310 15 H15____ -3.8480 0.5614 0.0000 H 1 <1> 0.2680 16 Cl16____ -1.3449 1.8824 0.0000 Cl 1 <1> 0.1720 17 H17____ -2.7078 -3.5919 0.0000 H 1 <1> 0.2800 18 Cl18____ 4.2972 0.9462 0.0000 Cl 1 <1> 0.1060 19 H19____ 1.4765 1.2398 0.0000 H 1 <1> 0.2870 20 H20____ 2.6302 -3.6263 0.0000 H 1 <1> 0.2540 21 H21____ 4.4199 -1.8732 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF09_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0685 0.8682 0.0000 C.ar 1 <1> -0.1290 2 C2_____ -1.7391 1.2374 0.0000 C.ar 1 <1> -0.2450 3 C3_____ -0.7423 0.2794 0.0000 C.ar 1 <1> -0.0510 4 C4_____ -1.1360 -1.0594 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4459 -1.4800 0.0000 C.ar 1 <1> -0.0930 6 C6_____ -3.3961 -0.4803 0.0000 C.ar 1 <1> -0.3280 7 C7_____ 0.7172 0.2686 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 1.7109 1.2415 0.0000 C.ar 1 <1> -0.0070 9 C9_____ 3.0198 0.8100 0.0000 C.ar 1 <1> -0.3570 10 C10____ 3.3727 -0.5334 0.0000 C.ar 1 <1> -0.1460 11 C11____ 2.3888 -1.5095 0.0000 C.ar 1 <1> -0.1560 12 C12____ 1.0836 -1.0746 0.0000 C.ar 1 <1> 0.2920 13 O13____ -0.0360 -1.8876 0.0000 O.3 1 <1> -0.7600 14 Cl14____ -5.0885 -0.9257 0.0000 Cl 1 <1> 0.1310 15 H15____ -3.8480 1.6214 0.0000 H 1 <1> 0.2680 16 Cl16____ -1.3449 2.9424 0.0000 Cl 1 <1> 0.1720 17 H17____ -2.7078 -2.5319 0.0000 H 1 <1> 0.2800 18 Cl18____ 4.2972 2.0062 0.0000 Cl 1 <1> 0.1060 19 H19____ 1.4765 2.2998 0.0000 H 1 <1> 0.2870 20 H20____ 2.6302 -2.5663 0.0000 H 1 <1> 0.2540 21 H21____ 4.4199 -0.8132 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF09_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0485 -0.1918 0.0000 C.ar 1 <1> -0.1290 2 C2_____ -1.7191 0.1774 0.0000 C.ar 1 <1> -0.2450 3 C3_____ -0.7223 -0.7806 0.0000 C.ar 1 <1> -0.0510 4 C4_____ -1.1160 -2.1194 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4259 -2.5400 0.0000 C.ar 1 <1> -0.0930 6 C6_____ -3.3761 -1.5403 0.0000 C.ar 1 <1> -0.3280 7 C7_____ 0.7372 -0.7914 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 1.7309 0.1815 0.0000 C.ar 1 <1> -0.0070 9 C9_____ 3.0398 -0.2500 0.0000 C.ar 1 <1> -0.3570 10 C10____ 3.3927 -1.5934 0.0000 C.ar 1 <1> -0.1460 11 C11____ 2.4088 -2.5695 0.0000 C.ar 1 <1> -0.1560 12 C12____ 1.1036 -2.1346 0.0000 C.ar 1 <1> 0.2920 13 O13____ -0.0160 -2.9476 0.0000 O.3 1 <1> -0.7600 14 Cl14____ -5.0685 -1.9857 0.0000 Cl 1 <1> 0.1310 15 H15____ -3.8280 0.5614 0.0000 H 1 <1> 0.2680 16 Cl16____ -1.3249 1.8824 0.0000 Cl 1 <1> 0.1720 17 H17____ -2.6878 -3.5919 0.0000 H 1 <1> 0.2800 18 Cl18____ 4.3172 0.9462 0.0000 Cl 1 <1> 0.1060 19 H19____ 1.4965 1.2398 0.0000 H 1 <1> 0.2870 20 H20____ 2.6502 -3.6263 0.0000 H 1 <1> 0.2540 21 H21____ 4.4399 -1.8732 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF09_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0551 -1.1032 0.0000 C.ar 1 <1> -0.1290 2 C2_____ -1.7282 -1.4812 0.0000 C.ar 1 <1> -0.2450 3 C3_____ -0.7250 -0.5300 0.0000 C.ar 1 <1> -0.0510 4 C4_____ -1.1098 0.8114 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4169 1.2408 0.0000 C.ar 1 <1> -0.0930 6 C6_____ -3.3737 0.2475 0.0000 C.ar 1 <1> -0.3280 7 C7_____ 0.7345 -0.5289 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 1.7217 -1.5084 0.0000 C.ar 1 <1> -0.0070 9 C9_____ 3.0335 -1.0856 0.0000 C.ar 1 <1> -0.3570 10 C10____ 3.3953 0.2554 0.0000 C.ar 1 <1> -0.1460 11 C11____ 2.4179 1.2381 0.0000 C.ar 1 <1> -0.1560 12 C12____ 1.1099 0.8118 0.0000 C.ar 1 <1> 0.2920 13 O13____ -0.0043 1.6323 0.0000 O.3 1 <1> -0.7600 14 Cl14____ -5.0630 0.7042 0.0000 Cl 1 <1> 0.1310 15 H15____ -3.8396 -1.8512 0.0000 H 1 <1> 0.2680 16 Cl16____ -1.3453 -3.1888 0.0000 Cl 1 <1> 0.1720 17 H17____ -2.6717 2.2944 0.0000 H 1 <1> 0.2800 18 Cl18____ 4.3028 -2.2903 0.0000 Cl 1 <1> 0.1060 19 H19____ 1.4803 -2.5651 0.0000 H 1 <1> 0.2870 20 H20____ 2.6664 2.2932 0.0000 H 1 <1> 0.2540 21 H21____ 4.4444 0.5282 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF09_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0751 -0.9532 0.0000 C.ar 1 <1> -0.1290 2 C2_____ -1.7482 -1.3312 0.0000 C.ar 1 <1> -0.2450 3 C3_____ -0.7450 -0.3800 0.0000 C.ar 1 <1> -0.0510 4 C4_____ -1.1298 0.9614 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4369 1.3908 0.0000 C.ar 1 <1> -0.0930 6 C6_____ -3.3937 0.3975 0.0000 C.ar 1 <1> -0.3280 7 C7_____ 0.7145 -0.3789 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 1.7017 -1.3584 0.0000 C.ar 1 <1> -0.0070 9 C9_____ 3.0135 -0.9356 0.0000 C.ar 1 <1> -0.3570 10 C10____ 3.3753 0.4054 0.0000 C.ar 1 <1> -0.1460 11 C11____ 2.3979 1.3881 0.0000 C.ar 1 <1> -0.1560 12 C12____ 1.0899 0.9618 0.0000 C.ar 1 <1> 0.2920 13 O13____ -0.0243 1.7823 0.0000 O.3 1 <1> -0.7600 14 Cl14____ -5.0830 0.8542 0.0000 Cl 1 <1> 0.1310 15 H15____ -3.8596 -1.7012 0.0000 H 1 <1> 0.2680 16 Cl16____ -1.3653 -3.0388 0.0000 Cl 1 <1> 0.1720 17 H17____ -2.6917 2.4444 0.0000 H 1 <1> 0.2800 18 Cl18____ 4.2828 -2.1403 0.0000 Cl 1 <1> 0.1060 19 H19____ 1.4603 -2.4151 0.0000 H 1 <1> 0.2870 20 H20____ 2.6464 2.4432 0.0000 H 1 <1> 0.2540 21 H21____ 4.4244 0.6782 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF09_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0751 -1.1032 0.0000 C.ar 1 <1> -0.1290 2 C2_____ -1.7482 -1.4812 0.0000 C.ar 1 <1> -0.2450 3 C3_____ -0.7450 -0.5300 0.0000 C.ar 1 <1> -0.0510 4 C4_____ -1.1298 0.8114 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4369 1.2408 0.0000 C.ar 1 <1> -0.0930 6 C6_____ -3.3937 0.2475 0.0000 C.ar 1 <1> -0.3280 7 C7_____ 0.7145 -0.5289 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 1.7017 -1.5084 0.0000 C.ar 1 <1> -0.0070 9 C9_____ 3.0135 -1.0856 0.0000 C.ar 1 <1> -0.3570 10 C10____ 3.3753 0.2554 0.0000 C.ar 1 <1> -0.1460 11 C11____ 2.3979 1.2381 0.0000 C.ar 1 <1> -0.1560 12 C12____ 1.0899 0.8118 0.0000 C.ar 1 <1> 0.2920 13 O13____ -0.0243 1.6323 0.0000 O.3 1 <1> -0.7600 14 Cl14____ -5.0830 0.7042 0.0000 Cl 1 <1> 0.1310 15 H15____ -3.8596 -1.8512 0.0000 H 1 <1> 0.2680 16 Cl16____ -1.3653 -3.1888 0.0000 Cl 1 <1> 0.1720 17 H17____ -2.6917 2.2944 0.0000 H 1 <1> 0.2800 18 Cl18____ 4.2828 -2.2903 0.0000 Cl 1 <1> 0.1060 19 H19____ 1.4603 -2.5651 0.0000 H 1 <1> 0.2870 20 H20____ 2.6464 2.2932 0.0000 H 1 <1> 0.2540 21 H21____ 4.4244 0.5282 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF09_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0551 -0.9532 0.0000 C.ar 1 <1> -0.1290 2 C2_____ -1.7282 -1.3312 0.0000 C.ar 1 <1> -0.2450 3 C3_____ -0.7250 -0.3800 0.0000 C.ar 1 <1> -0.0510 4 C4_____ -1.1098 0.9614 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4169 1.3908 0.0000 C.ar 1 <1> -0.0930 6 C6_____ -3.3737 0.3975 0.0000 C.ar 1 <1> -0.3280 7 C7_____ 0.7345 -0.3789 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 1.7217 -1.3584 0.0000 C.ar 1 <1> -0.0070 9 C9_____ 3.0335 -0.9356 0.0000 C.ar 1 <1> -0.3570 10 C10____ 3.3953 0.4054 0.0000 C.ar 1 <1> -0.1460 11 C11____ 2.4179 1.3881 0.0000 C.ar 1 <1> -0.1560 12 C12____ 1.1099 0.9618 0.0000 C.ar 1 <1> 0.2920 13 O13____ -0.0043 1.7823 0.0000 O.3 1 <1> -0.7600 14 Cl14____ -5.0630 0.8542 0.0000 Cl 1 <1> 0.1310 15 H15____ -3.8396 -1.7012 0.0000 H 1 <1> 0.2680 16 Cl16____ -1.3453 -3.0388 0.0000 Cl 1 <1> 0.1720 17 H17____ -2.6717 2.4444 0.0000 H 1 <1> 0.2800 18 Cl18____ 4.3028 -2.1403 0.0000 Cl 1 <1> 0.1060 19 H19____ 1.4803 -2.4151 0.0000 H 1 <1> 0.2870 20 H20____ 2.6664 2.4432 0.0000 H 1 <1> 0.2540 21 H21____ 4.4444 0.6782 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF09_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0474 -1.1186 0.0000 C.ar 1 <1> -0.1290 2 C2_____ 1.7186 -1.4900 0.0000 C.ar 1 <1> -0.2450 3 C3_____ 0.7203 -0.5337 0.0000 C.ar 1 <1> -0.0510 4 C4_____ 1.1118 0.8058 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 2.4211 1.2285 0.0000 C.ar 1 <1> -0.0930 6 C6_____ 3.3729 0.2303 0.0000 C.ar 1 <1> -0.3280 7 C7_____ -0.7392 -0.5252 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -1.7314 -1.4996 0.0000 C.ar 1 <1> -0.0070 9 C9_____ -3.0410 -1.0702 0.0000 C.ar 1 <1> -0.3570 10 C10____ -3.3960 0.2726 0.0000 C.ar 1 <1> -0.1460 11 C11____ -2.4137 1.2503 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.1078 0.8175 0.0000 C.ar 1 <1> 0.2920 13 O13____ 0.0105 1.6323 0.0000 O.3 1 <1> -0.7600 14 Cl14____ 5.0645 0.6785 0.0000 Cl 1 <1> 0.1310 15 H15____ 3.8281 -1.8707 0.0000 H 1 <1> 0.2680 16 Cl16____ 1.3271 -3.1956 0.0000 Cl 1 <1> 0.1720 17 H17____ 2.6813 2.2808 0.0000 H 1 <1> 0.2800 18 Cl18____ -4.3164 -2.2685 0.0000 Cl 1 <1> 0.1060 19 H19____ -1.4953 -2.5576 0.0000 H 1 <1> 0.2870 20 H20____ -2.6568 2.3067 0.0000 H 1 <1> 0.2540 21 H21____ -4.4437 0.5508 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF09_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2474 -0.9686 0.0000 C.ar 1 <1> -0.1290 2 C2_____ 0.9186 -1.3400 0.0000 C.ar 1 <1> -0.2450 3 C3_____ -0.0797 -0.3837 0.0000 C.ar 1 <1> -0.0510 4 C4_____ 0.3118 0.9558 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 1.6211 1.3785 0.0000 C.ar 1 <1> -0.0930 6 C6_____ 2.5729 0.3803 0.0000 C.ar 1 <1> -0.3280 7 C7_____ -1.5392 -0.3752 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -2.5314 -1.3496 0.0000 C.ar 1 <1> -0.0070 9 C9_____ -3.8410 -0.9202 0.0000 C.ar 1 <1> -0.3570 10 C10____ -4.1960 0.4226 0.0000 C.ar 1 <1> -0.1460 11 C11____ -3.2137 1.4003 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.9078 0.9675 0.0000 C.ar 1 <1> 0.2920 13 O13____ -0.7895 1.7823 0.0000 O.3 1 <1> -0.7600 14 Cl14____ 4.2645 0.8285 0.0000 Cl 1 <1> 0.1310 15 H15____ 3.0281 -1.7207 0.0000 H 1 <1> 0.2680 16 Cl16____ 0.5271 -3.0456 0.0000 Cl 1 <1> 0.1720 17 H17____ 1.8813 2.4308 0.0000 H 1 <1> 0.2800 18 Cl18____ -5.1164 -2.1185 0.0000 Cl 1 <1> 0.1060 19 H19____ -2.2953 -2.4076 0.0000 H 1 <1> 0.2870 20 H20____ -3.4568 2.4567 0.0000 H 1 <1> 0.2540 21 H21____ -5.2437 0.7008 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF09_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2474 -1.1186 0.0000 C.ar 1 <1> -0.1290 2 C2_____ 0.9186 -1.4900 0.0000 C.ar 1 <1> -0.2450 3 C3_____ -0.0797 -0.5337 0.0000 C.ar 1 <1> -0.0510 4 C4_____ 0.3118 0.8058 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 1.6211 1.2285 0.0000 C.ar 1 <1> -0.0930 6 C6_____ 2.5729 0.2303 0.0000 C.ar 1 <1> -0.3280 7 C7_____ -1.5392 -0.5252 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -2.5314 -1.4996 0.0000 C.ar 1 <1> -0.0070 9 C9_____ -3.8410 -1.0702 0.0000 C.ar 1 <1> -0.3570 10 C10____ -4.1960 0.2726 0.0000 C.ar 1 <1> -0.1460 11 C11____ -3.2137 1.2503 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.9078 0.8175 0.0000 C.ar 1 <1> 0.2920 13 O13____ -0.7895 1.6323 0.0000 O.3 1 <1> -0.7600 14 Cl14____ 4.2645 0.6785 0.0000 Cl 1 <1> 0.1310 15 H15____ 3.0281 -1.8707 0.0000 H 1 <1> 0.2680 16 Cl16____ 0.5271 -3.1956 0.0000 Cl 1 <1> 0.1720 17 H17____ 1.8813 2.2808 0.0000 H 1 <1> 0.2800 18 Cl18____ -5.1164 -2.2685 0.0000 Cl 1 <1> 0.1060 19 H19____ -2.2953 -2.5576 0.0000 H 1 <1> 0.2870 20 H20____ -3.4568 2.3067 0.0000 H 1 <1> 0.2540 21 H21____ -5.2437 0.5508 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF09_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF09_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0474 -0.9686 0.0000 C.ar 1 <1> -0.1290 2 C2_____ 1.7186 -1.3400 0.0000 C.ar 1 <1> -0.2450 3 C3_____ 0.7203 -0.3837 0.0000 C.ar 1 <1> -0.0510 4 C4_____ 1.1118 0.9558 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 2.4211 1.3785 0.0000 C.ar 1 <1> -0.0930 6 C6_____ 3.3729 0.3803 0.0000 C.ar 1 <1> -0.3280 7 C7_____ -0.7392 -0.3752 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -1.7314 -1.3496 0.0000 C.ar 1 <1> -0.0070 9 C9_____ -3.0410 -0.9202 0.0000 C.ar 1 <1> -0.3570 10 C10____ -3.3960 0.4226 0.0000 C.ar 1 <1> -0.1460 11 C11____ -2.4137 1.4003 0.0000 C.ar 1 <1> -0.1560 12 C12____ -1.1078 0.9675 0.0000 C.ar 1 <1> 0.2920 13 O13____ 0.0105 1.7823 0.0000 O.3 1 <1> -0.7600 14 Cl14____ 5.0645 0.8285 0.0000 Cl 1 <1> 0.1310 15 H15____ 3.8281 -1.7207 0.0000 H 1 <1> 0.2680 16 Cl16____ 1.3271 -3.0456 0.0000 Cl 1 <1> 0.1720 17 H17____ 2.6813 2.4308 0.0000 H 1 <1> 0.2800 18 Cl18____ -4.3164 -2.1185 0.0000 Cl 1 <1> 0.1060 19 H19____ -1.4953 -2.4076 0.0000 H 1 <1> 0.2870 20 H20____ -2.6568 2.4567 0.0000 H 1 <1> 0.2540 21 H21____ -4.4437 0.7008 0.0000 H 1 <1> 0.2460 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF10_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:08 2003 @MOLECULE PCDF10_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0323 0.8363 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 1.7089 1.2303 0.0000 C.ar 1 <1> -0.0170 3 C3_____ 0.7307 0.2525 0.0000 C.ar 1 <1> -0.0750 4 C4_____ 1.1093 -1.0864 0.0000 C.ar 1 <1> 0.3920 5 C5_____ 2.4222 -1.4887 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 3.3990 -0.5056 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7282 0.2520 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -1.7100 1.2353 0.0000 C.ar 1 <1> -0.0800 9 C9_____ -3.0373 0.8388 0.0000 C.ar 1 <1> -0.2260 10 C10____ -3.3847 -0.5148 0.0000 C.ar 1 <1> -0.1940 11 C11____ -2.4168 -1.5082 0.0000 C.ar 1 <1> -0.1600 12 C12____ -1.1070 -1.0860 0.0000 C.ar 1 <1> 0.2950 13 O13____ 0.0120 -1.9093 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 5.0883 -0.9623 0.0000 Cl 1 <1> 0.2210 15 Cl15____ 4.2433 2.0997 0.0000 Cl 1 <1> 0.1660 16 Cl16____ 2.7963 -3.1982 0.0000 Cl 1 <1> 0.2420 17 H17____ 1.4620 2.2858 0.0000 H 1 <1> 0.2680 18 H18____ -3.8208 1.5879 0.0000 H 1 <1> 0.2120 19 H19____ -4.4320 -0.7945 0.0000 H 1 <1> 0.2150 20 H20____ -2.6670 -2.5630 0.0000 H 1 <1> 0.2490 21 H21____ -1.4491 2.2874 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF10_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:08 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8323 0.6063 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 0.5089 1.0003 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.4693 0.0225 0.0000 C.ar 1 <1> -0.0750 4 C4_____ -0.0907 -1.3164 0.0000 C.ar 1 <1> 0.3920 5 C5_____ 1.2222 -1.7187 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 2.1990 -0.7356 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -1.9282 0.0220 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -2.9100 1.0053 0.0000 C.ar 1 <1> -0.0800 9 C9_____ -4.2373 0.6088 0.0000 C.ar 1 <1> -0.2260 10 C10____ -4.5847 -0.7448 0.0000 C.ar 1 <1> -0.1940 11 C11____ -3.6168 -1.7382 0.0000 C.ar 1 <1> -0.1600 12 C12____ -2.3070 -1.3160 0.0000 C.ar 1 <1> 0.2950 13 O13____ -1.1881 -2.1393 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 3.8883 -1.1923 0.0000 Cl 1 <1> 0.2210 15 Cl15____ 3.0433 1.8697 0.0000 Cl 1 <1> 0.1660 16 Cl16____ 1.5963 -3.4282 0.0000 Cl 1 <1> 0.2420 17 H17____ 0.2620 2.0558 0.0000 H 1 <1> 0.2680 18 H18____ -5.0208 1.3579 0.0000 H 1 <1> 0.2120 19 H19____ -5.6320 -1.0245 0.0000 H 1 <1> 0.2150 20 H20____ -3.8670 -2.7930 0.0000 H 1 <1> 0.2490 21 H21____ -2.6491 2.0574 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF10_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8323 0.8363 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 0.5089 1.2303 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.4693 0.2525 0.0000 C.ar 1 <1> -0.0750 4 C4_____ -0.0907 -1.0864 0.0000 C.ar 1 <1> 0.3920 5 C5_____ 1.2222 -1.4887 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 2.1990 -0.5056 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -1.9282 0.2520 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -2.9100 1.2353 0.0000 C.ar 1 <1> -0.0800 9 C9_____ -4.2373 0.8388 0.0000 C.ar 1 <1> -0.2260 10 C10____ -4.5847 -0.5148 0.0000 C.ar 1 <1> -0.1940 11 C11____ -3.6168 -1.5082 0.0000 C.ar 1 <1> -0.1600 12 C12____ -2.3070 -1.0860 0.0000 C.ar 1 <1> 0.2950 13 O13____ -1.1881 -1.9093 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 3.8883 -0.9623 0.0000 Cl 1 <1> 0.2210 15 Cl15____ 3.0433 2.0997 0.0000 Cl 1 <1> 0.1660 16 Cl16____ 1.5963 -3.1982 0.0000 Cl 1 <1> 0.2420 17 H17____ 0.2620 2.2858 0.0000 H 1 <1> 0.2680 18 H18____ -5.0208 1.5879 0.0000 H 1 <1> 0.2120 19 H19____ -5.6320 -0.7945 0.0000 H 1 <1> 0.2150 20 H20____ -3.8670 -2.5630 0.0000 H 1 <1> 0.2490 21 H21____ -2.6491 2.2874 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF10_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0323 0.6063 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 1.7089 1.0003 0.0000 C.ar 1 <1> -0.0170 3 C3_____ 0.7307 0.0225 0.0000 C.ar 1 <1> -0.0750 4 C4_____ 1.1093 -1.3164 0.0000 C.ar 1 <1> 0.3920 5 C5_____ 2.4222 -1.7187 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 3.3990 -0.7356 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7282 0.0220 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -1.7100 1.0053 0.0000 C.ar 1 <1> -0.0800 9 C9_____ -3.0373 0.6088 0.0000 C.ar 1 <1> -0.2260 10 C10____ -3.3847 -0.7448 0.0000 C.ar 1 <1> -0.1940 11 C11____ -2.4168 -1.7382 0.0000 C.ar 1 <1> -0.1600 12 C12____ -1.1070 -1.3160 0.0000 C.ar 1 <1> 0.2950 13 O13____ 0.0120 -2.1393 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 5.0883 -1.1923 0.0000 Cl 1 <1> 0.2210 15 Cl15____ 4.2433 1.8697 0.0000 Cl 1 <1> 0.1660 16 Cl16____ 2.7963 -3.4282 0.0000 Cl 1 <1> 0.2420 17 H17____ 1.4620 2.0558 0.0000 H 1 <1> 0.2680 18 H18____ -3.8208 1.3579 0.0000 H 1 <1> 0.2120 19 H19____ -4.4320 -1.0245 0.0000 H 1 <1> 0.2150 20 H20____ -2.6670 -2.7930 0.0000 H 1 <1> 0.2490 21 H21____ -1.4491 2.0574 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF10_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0314 0.8326 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7084 1.2282 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7290 0.2516 0.0000 C.ar 1 <1> -0.0750 4 C4_____ -1.1059 -1.0878 0.0000 C.ar 1 <1> 0.3920 5 C5_____ -2.4184 -1.4917 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.3963 -0.5098 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7299 0.2529 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 1.7104 1.2373 0.0000 C.ar 1 <1> -0.0800 9 C9_____ 3.0383 0.8425 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3873 -0.5106 0.0000 C.ar 1 <1> -0.1940 11 C11____ 2.4207 -1.5053 0.0000 C.ar 1 <1> -0.1600 12 C12____ 1.1103 -1.0846 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0076 -1.9093 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -5.0851 -0.9685 0.0000 Cl 1 <1> 0.2210 15 Cl15____ -4.2438 2.0945 0.0000 Cl 1 <1> 0.1660 16 Cl16____ -2.7904 -3.2017 0.0000 Cl 1 <1> 0.2420 17 H17____ -1.4628 2.2840 0.0000 H 1 <1> 0.2680 18 H18____ 3.8209 1.5926 0.0000 H 1 <1> 0.2120 19 H19____ 4.4349 -0.7891 0.0000 H 1 <1> 0.2150 20 H20____ 2.6721 -2.5597 0.0000 H 1 <1> 0.2490 21 H21____ 1.4483 2.2892 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF10_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0514 0.6026 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7284 0.9982 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7490 0.0216 0.0000 C.ar 1 <1> -0.0750 4 C4_____ -1.1259 -1.3178 0.0000 C.ar 1 <1> 0.3920 5 C5_____ -2.4384 -1.7217 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.4163 -0.7398 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7099 0.0228 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 1.6904 1.0073 0.0000 C.ar 1 <1> -0.0800 9 C9_____ 3.0183 0.6125 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3673 -0.7406 0.0000 C.ar 1 <1> -0.1940 11 C11____ 2.4007 -1.7353 0.0000 C.ar 1 <1> -0.1600 12 C12____ 1.0903 -1.3146 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0276 -2.1393 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -5.1051 -1.1985 0.0000 Cl 1 <1> 0.2210 15 Cl15____ -4.2638 1.8645 0.0000 Cl 1 <1> 0.1660 16 Cl16____ -2.8104 -3.4317 0.0000 Cl 1 <1> 0.2420 17 H17____ -1.4828 2.0540 0.0000 H 1 <1> 0.2680 18 H18____ 3.8009 1.3626 0.0000 H 1 <1> 0.2120 19 H19____ 4.4149 -1.0191 0.0000 H 1 <1> 0.2150 20 H20____ 2.6521 -2.7897 0.0000 H 1 <1> 0.2490 21 H21____ 1.4283 2.0592 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF10_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0514 0.8326 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7284 1.2282 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7490 0.2516 0.0000 C.ar 1 <1> -0.0750 4 C4_____ -1.1259 -1.0878 0.0000 C.ar 1 <1> 0.3920 5 C5_____ -2.4384 -1.4917 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.4163 -0.5098 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7099 0.2529 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 1.6904 1.2373 0.0000 C.ar 1 <1> -0.0800 9 C9_____ 3.0183 0.8425 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3673 -0.5106 0.0000 C.ar 1 <1> -0.1940 11 C11____ 2.4007 -1.5053 0.0000 C.ar 1 <1> -0.1600 12 C12____ 1.0903 -1.0846 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0276 -1.9093 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -5.1051 -0.9685 0.0000 Cl 1 <1> 0.2210 15 Cl15____ -4.2638 2.0945 0.0000 Cl 1 <1> 0.1660 16 Cl16____ -2.8104 -3.2017 0.0000 Cl 1 <1> 0.2420 17 H17____ -1.4828 2.2840 0.0000 H 1 <1> 0.2680 18 H18____ 3.8009 1.5926 0.0000 H 1 <1> 0.2120 19 H19____ 4.4149 -0.7891 0.0000 H 1 <1> 0.2150 20 H20____ 2.6521 -2.5597 0.0000 H 1 <1> 0.2490 21 H21____ 1.4283 2.2892 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF10_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0314 0.6026 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7084 0.9982 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7290 0.0216 0.0000 C.ar 1 <1> -0.0750 4 C4_____ -1.1059 -1.3178 0.0000 C.ar 1 <1> 0.3920 5 C5_____ -2.4184 -1.7217 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.3963 -0.7398 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7299 0.0228 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 1.7104 1.0073 0.0000 C.ar 1 <1> -0.0800 9 C9_____ 3.0383 0.6125 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3873 -0.7406 0.0000 C.ar 1 <1> -0.1940 11 C11____ 2.4207 -1.7353 0.0000 C.ar 1 <1> -0.1600 12 C12____ 1.1103 -1.3146 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0076 -2.1393 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -5.0851 -1.1985 0.0000 Cl 1 <1> 0.2210 15 Cl15____ -4.2438 1.8645 0.0000 Cl 1 <1> 0.1660 16 Cl16____ -2.7904 -3.4317 0.0000 Cl 1 <1> 0.2420 17 H17____ -1.4628 2.0540 0.0000 H 1 <1> 0.2680 18 H18____ 3.8209 1.3626 0.0000 H 1 <1> 0.2120 19 H19____ 4.4349 -1.0191 0.0000 H 1 <1> 0.2150 20 H20____ 2.6721 -2.7897 0.0000 H 1 <1> 0.2490 21 H21____ 1.4483 2.0592 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF10_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0314 -1.0980 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7085 -1.4938 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7290 -0.5173 0.0000 C.ar 1 <1> -0.0750 4 C4_____ -1.1059 0.8222 0.0000 C.ar 1 <1> 0.3920 5 C5_____ -2.4183 1.2261 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.3963 0.2443 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7299 -0.5186 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 1.7104 -1.5032 0.0000 C.ar 1 <1> -0.0800 9 C9_____ 3.0382 -1.1084 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3873 0.2447 0.0000 C.ar 1 <1> -0.1940 11 C11____ 2.4207 1.2394 0.0000 C.ar 1 <1> -0.1600 12 C12____ 1.1104 0.8189 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0075 1.6436 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -5.0851 0.7032 0.0000 Cl 1 <1> 0.2210 15 Cl15____ -4.2440 -2.3599 0.0000 Cl 1 <1> 0.1660 16 Cl16____ -2.7902 2.9361 0.0000 Cl 1 <1> 0.2420 17 H17____ -1.4630 -2.5496 0.0000 H 1 <1> 0.2680 18 H18____ 3.8207 -1.8585 0.0000 H 1 <1> 0.2120 19 H19____ 4.4350 0.5231 0.0000 H 1 <1> 0.2150 20 H20____ 2.6723 2.2938 0.0000 H 1 <1> 0.2490 21 H21____ 1.4482 -2.5550 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF10_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0514 -2.1680 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7285 -2.5638 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7490 -1.5873 0.0000 C.ar 1 <1> -0.0750 4 C4_____ -1.1259 -0.2478 0.0000 C.ar 1 <1> 0.3920 5 C5_____ -2.4383 0.1561 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.4163 -0.8257 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7099 -1.5886 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 1.6904 -2.5732 0.0000 C.ar 1 <1> -0.0800 9 C9_____ 3.0182 -2.1784 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3673 -0.8253 0.0000 C.ar 1 <1> -0.1940 11 C11____ 2.4007 0.1694 0.0000 C.ar 1 <1> -0.1600 12 C12____ 1.0904 -0.2511 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0275 0.5736 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -5.1051 -0.3668 0.0000 Cl 1 <1> 0.2210 15 Cl15____ -4.2640 -3.4299 0.0000 Cl 1 <1> 0.1660 16 Cl16____ -2.8102 1.8661 0.0000 Cl 1 <1> 0.2420 17 H17____ -1.4830 -3.6196 0.0000 H 1 <1> 0.2680 18 H18____ 3.8007 -2.9285 0.0000 H 1 <1> 0.2120 19 H19____ 4.4150 -0.5469 0.0000 H 1 <1> 0.2150 20 H20____ 2.6523 1.2238 0.0000 H 1 <1> 0.2490 21 H21____ 1.4282 -3.6250 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF10_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0514 -1.0980 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7285 -1.4938 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7490 -0.5173 0.0000 C.ar 1 <1> -0.0750 4 C4_____ -1.1259 0.8222 0.0000 C.ar 1 <1> 0.3920 5 C5_____ -2.4383 1.2261 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.4163 0.2443 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7099 -0.5186 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 1.6904 -1.5032 0.0000 C.ar 1 <1> -0.0800 9 C9_____ 3.0182 -1.1084 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3673 0.2447 0.0000 C.ar 1 <1> -0.1940 11 C11____ 2.4007 1.2394 0.0000 C.ar 1 <1> -0.1600 12 C12____ 1.0904 0.8189 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0275 1.6436 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -5.1051 0.7032 0.0000 Cl 1 <1> 0.2210 15 Cl15____ -4.2640 -2.3599 0.0000 Cl 1 <1> 0.1660 16 Cl16____ -2.8102 2.9361 0.0000 Cl 1 <1> 0.2420 17 H17____ -1.4830 -2.5496 0.0000 H 1 <1> 0.2680 18 H18____ 3.8007 -1.8585 0.0000 H 1 <1> 0.2120 19 H19____ 4.4150 0.5231 0.0000 H 1 <1> 0.2150 20 H20____ 2.6523 2.2938 0.0000 H 1 <1> 0.2490 21 H21____ 1.4282 -2.5550 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF10_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0314 -2.1680 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7085 -2.5638 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7290 -1.5873 0.0000 C.ar 1 <1> -0.0750 4 C4_____ -1.1059 -0.2478 0.0000 C.ar 1 <1> 0.3920 5 C5_____ -2.4183 0.1561 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.3963 -0.8257 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7299 -1.5886 0.0000 C.ar 1 <1> -0.0890 8 C8_____ 1.7104 -2.5732 0.0000 C.ar 1 <1> -0.0800 9 C9_____ 3.0382 -2.1784 0.0000 C.ar 1 <1> -0.2260 10 C10____ 3.3873 -0.8253 0.0000 C.ar 1 <1> -0.1940 11 C11____ 2.4207 0.1694 0.0000 C.ar 1 <1> -0.1600 12 C12____ 1.1104 -0.2511 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0075 0.5736 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -5.0851 -0.3668 0.0000 Cl 1 <1> 0.2210 15 Cl15____ -4.2440 -3.4299 0.0000 Cl 1 <1> 0.1660 16 Cl16____ -2.7902 1.8661 0.0000 Cl 1 <1> 0.2420 17 H17____ -1.4630 -3.6196 0.0000 H 1 <1> 0.2680 18 H18____ 3.8207 -2.9285 0.0000 H 1 <1> 0.2120 19 H19____ 4.4350 -0.5469 0.0000 H 1 <1> 0.2150 20 H20____ 2.6723 1.2238 0.0000 H 1 <1> 0.2490 21 H21____ 1.4482 -3.6250 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF10_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0348 -1.0943 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 1.7123 -1.4917 0.0000 C.ar 1 <1> -0.0170 3 C3_____ 0.7316 -0.5164 0.0000 C.ar 1 <1> -0.0750 4 C4_____ 1.1069 0.8235 0.0000 C.ar 1 <1> 0.3920 5 C5_____ 2.4188 1.2291 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 3.3980 0.2485 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7272 -0.5195 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -1.7065 -1.5052 0.0000 C.ar 1 <1> -0.0800 9 C9_____ -3.0348 -1.1121 0.0000 C.ar 1 <1> -0.2260 10 C10____ -3.3856 0.2406 0.0000 C.ar 1 <1> -0.1940 11 C11____ -2.4203 1.2365 0.0000 C.ar 1 <1> -0.1600 12 C12____ -1.1094 0.8175 0.0000 C.ar 1 <1> 0.2950 13 O13____ 0.0075 1.6436 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 5.0862 0.7094 0.0000 Cl 1 <1> 0.2210 15 Cl15____ 4.2489 -2.3547 0.0000 Cl 1 <1> 0.1660 16 Cl16____ 2.7886 2.9396 0.0000 Cl 1 <1> 0.2420 17 H17____ 1.4681 -2.5478 0.0000 H 1 <1> 0.2680 18 H18____ -3.8165 -1.8632 0.0000 H 1 <1> 0.2120 19 H19____ -4.4336 0.5177 0.0000 H 1 <1> 0.2150 20 H20____ -2.6731 2.2906 0.0000 H 1 <1> 0.2490 21 H21____ -1.4430 -2.5567 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF10_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8348 -2.1643 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 0.5123 -2.5617 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.4684 -1.5864 0.0000 C.ar 1 <1> -0.0750 4 C4_____ -0.0931 -0.2465 0.0000 C.ar 1 <1> 0.3920 5 C5_____ 1.2188 0.1591 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 2.1980 -0.8215 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -1.9272 -1.5895 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -2.9065 -2.5752 0.0000 C.ar 1 <1> -0.0800 9 C9_____ -4.2348 -2.1821 0.0000 C.ar 1 <1> -0.2260 10 C10____ -4.5856 -0.8294 0.0000 C.ar 1 <1> -0.1940 11 C11____ -3.6203 0.1665 0.0000 C.ar 1 <1> -0.1600 12 C12____ -2.3094 -0.2525 0.0000 C.ar 1 <1> 0.2950 13 O13____ -1.1925 0.5736 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 3.8862 -0.3606 0.0000 Cl 1 <1> 0.2210 15 Cl15____ 3.0489 -3.4247 0.0000 Cl 1 <1> 0.1660 16 Cl16____ 1.5886 1.8696 0.0000 Cl 1 <1> 0.2420 17 H17____ 0.2681 -3.6178 0.0000 H 1 <1> 0.2680 18 H18____ -5.0165 -2.9332 0.0000 H 1 <1> 0.2120 19 H19____ -5.6336 -0.5523 0.0000 H 1 <1> 0.2150 20 H20____ -3.8731 1.2206 0.0000 H 1 <1> 0.2490 21 H21____ -2.6430 -3.6267 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF10_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8348 -1.0943 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 0.5123 -1.4917 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.4684 -0.5164 0.0000 C.ar 1 <1> -0.0750 4 C4_____ -0.0931 0.8235 0.0000 C.ar 1 <1> 0.3920 5 C5_____ 1.2188 1.2291 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 2.1980 0.2485 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -1.9272 -0.5195 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -2.9065 -1.5052 0.0000 C.ar 1 <1> -0.0800 9 C9_____ -4.2348 -1.1121 0.0000 C.ar 1 <1> -0.2260 10 C10____ -4.5856 0.2406 0.0000 C.ar 1 <1> -0.1940 11 C11____ -3.6203 1.2365 0.0000 C.ar 1 <1> -0.1600 12 C12____ -2.3094 0.8175 0.0000 C.ar 1 <1> 0.2950 13 O13____ -1.1925 1.6436 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 3.8862 0.7094 0.0000 Cl 1 <1> 0.2210 15 Cl15____ 3.0489 -2.3547 0.0000 Cl 1 <1> 0.1660 16 Cl16____ 1.5886 2.9396 0.0000 Cl 1 <1> 0.2420 17 H17____ 0.2681 -2.5478 0.0000 H 1 <1> 0.2680 18 H18____ -5.0165 -1.8632 0.0000 H 1 <1> 0.2120 19 H19____ -5.6336 0.5177 0.0000 H 1 <1> 0.2150 20 H20____ -3.8731 2.2906 0.0000 H 1 <1> 0.2490 21 H21____ -2.6430 -2.5567 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF10_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF10_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0348 -2.1643 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 1.7123 -2.5617 0.0000 C.ar 1 <1> -0.0170 3 C3_____ 0.7316 -1.5864 0.0000 C.ar 1 <1> -0.0750 4 C4_____ 1.1069 -0.2465 0.0000 C.ar 1 <1> 0.3920 5 C5_____ 2.4188 0.1591 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 3.3980 -0.8215 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7272 -1.5895 0.0000 C.ar 1 <1> -0.0890 8 C8_____ -1.7065 -2.5752 0.0000 C.ar 1 <1> -0.0800 9 C9_____ -3.0348 -2.1821 0.0000 C.ar 1 <1> -0.2260 10 C10____ -3.3856 -0.8294 0.0000 C.ar 1 <1> -0.1940 11 C11____ -2.4203 0.1665 0.0000 C.ar 1 <1> -0.1600 12 C12____ -1.1094 -0.2525 0.0000 C.ar 1 <1> 0.2950 13 O13____ 0.0075 0.5736 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 5.0862 -0.3606 0.0000 Cl 1 <1> 0.2210 15 Cl15____ 4.2489 -3.4247 0.0000 Cl 1 <1> 0.1660 16 Cl16____ 2.7886 1.8696 0.0000 Cl 1 <1> 0.2420 17 H17____ 1.4681 -3.6178 0.0000 H 1 <1> 0.2680 18 H18____ -3.8165 -2.9332 0.0000 H 1 <1> 0.2120 19 H19____ -4.4336 -0.5523 0.0000 H 1 <1> 0.2150 20 H20____ -2.6731 1.2206 0.0000 H 1 <1> 0.2490 21 H21____ -1.4430 -3.6267 0.0000 H 1 <1> 0.2310 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 14 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF11_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF11_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0321 0.8430 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 1.7057 1.2329 0.0000 C.ar 1 <1> -0.0220 3 C3_____ 0.7275 0.2523 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 1.1108 -1.0851 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 2.4223 -1.4941 0.0000 C.ar 1 <1> -0.0990 6 C6_____ 3.3846 -0.5003 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -0.7311 0.2496 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7097 1.2346 0.0000 C.ar 1 <1> -0.0200 9 C9_____ -3.0246 0.8213 0.0000 C.ar 1 <1> -0.3540 10 C10____ -3.3917 -0.5187 0.0000 C.ar 1 <1> -0.1490 11 C11____ -2.4198 -1.5077 0.0000 C.ar 1 <1> -0.1540 12 C12____ -1.1085 -1.0899 0.0000 C.ar 1 <1> 0.3000 13 O13____ 0.0063 -1.9115 0.0000 O.3 1 <1> -0.7610 14 Cl14____ 4.2481 2.1015 0.0000 Cl 1 <1> 0.1640 15 Cl15____ 5.0613 -1.0016 0.0000 Cl 1 <1> 0.1720 16 H16____ 1.4568 2.2879 0.0000 H 1 <1> 0.2670 17 Cl17____ -4.2871 2.0332 0.0000 Cl 1 <1> 0.1060 18 H18____ -4.4422 -0.7862 0.0000 H 1 <1> 0.2460 19 H19____ -2.6764 -2.5609 0.0000 H 1 <1> 0.2550 20 H20____ 2.6934 -2.5437 0.0000 H 1 <1> 0.2790 21 H21____ -1.4614 2.2898 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF11_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF11_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2321 0.6630 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 0.9057 1.0529 0.0000 C.ar 1 <1> -0.0220 3 C3_____ -0.0725 0.0723 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 0.3108 -1.2651 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 1.6223 -1.6741 0.0000 C.ar 1 <1> -0.0990 6 C6_____ 2.5846 -0.6803 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -1.5311 0.0696 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -2.5097 1.0546 0.0000 C.ar 1 <1> -0.0200 9 C9_____ -3.8246 0.6413 0.0000 C.ar 1 <1> -0.3540 10 C10____ -4.1917 -0.6987 0.0000 C.ar 1 <1> -0.1490 11 C11____ -3.2198 -1.6877 0.0000 C.ar 1 <1> -0.1540 12 C12____ -1.9085 -1.2699 0.0000 C.ar 1 <1> 0.3000 13 O13____ -0.7937 -2.0915 0.0000 O.3 1 <1> -0.7610 14 Cl14____ 3.4481 1.9215 0.0000 Cl 1 <1> 0.1640 15 Cl15____ 4.2613 -1.1816 0.0000 Cl 1 <1> 0.1720 16 H16____ 0.6568 2.1079 0.0000 H 1 <1> 0.2670 17 Cl17____ -5.0871 1.8532 0.0000 Cl 1 <1> 0.1060 18 H18____ -5.2422 -0.9662 0.0000 H 1 <1> 0.2460 19 H19____ -3.4764 -2.7409 0.0000 H 1 <1> 0.2550 20 H20____ 1.8934 -2.7237 0.0000 H 1 <1> 0.2790 21 H21____ -2.2614 2.1098 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF11_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF11_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2321 0.8430 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 0.9057 1.2329 0.0000 C.ar 1 <1> -0.0220 3 C3_____ -0.0725 0.2523 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 0.3108 -1.0851 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 1.6223 -1.4941 0.0000 C.ar 1 <1> -0.0990 6 C6_____ 2.5846 -0.5003 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -1.5311 0.2496 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -2.5097 1.2346 0.0000 C.ar 1 <1> -0.0200 9 C9_____ -3.8246 0.8213 0.0000 C.ar 1 <1> -0.3540 10 C10____ -4.1917 -0.5187 0.0000 C.ar 1 <1> -0.1490 11 C11____ -3.2198 -1.5077 0.0000 C.ar 1 <1> -0.1540 12 C12____ -1.9085 -1.0899 0.0000 C.ar 1 <1> 0.3000 13 O13____ -0.7937 -1.9115 0.0000 O.3 1 <1> -0.7610 14 Cl14____ 3.4481 2.1015 0.0000 Cl 1 <1> 0.1640 15 Cl15____ 4.2613 -1.0016 0.0000 Cl 1 <1> 0.1720 16 H16____ 0.6568 2.2879 0.0000 H 1 <1> 0.2670 17 Cl17____ -5.0871 2.0332 0.0000 Cl 1 <1> 0.1060 18 H18____ -5.2422 -0.7862 0.0000 H 1 <1> 0.2460 19 H19____ -3.4764 -2.5609 0.0000 H 1 <1> 0.2550 20 H20____ 1.8934 -2.5437 0.0000 H 1 <1> 0.2790 21 H21____ -2.2614 2.2898 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF11_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF11_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0321 0.6630 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 1.7057 1.0529 0.0000 C.ar 1 <1> -0.0220 3 C3_____ 0.7275 0.0723 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 1.1108 -1.2651 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 2.4223 -1.6741 0.0000 C.ar 1 <1> -0.0990 6 C6_____ 3.3846 -0.6803 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -0.7311 0.0696 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7097 1.0546 0.0000 C.ar 1 <1> -0.0200 9 C9_____ -3.0246 0.6413 0.0000 C.ar 1 <1> -0.3540 10 C10____ -3.3917 -0.6987 0.0000 C.ar 1 <1> -0.1490 11 C11____ -2.4198 -1.6877 0.0000 C.ar 1 <1> -0.1540 12 C12____ -1.1085 -1.2699 0.0000 C.ar 1 <1> 0.3000 13 O13____ 0.0063 -2.0915 0.0000 O.3 1 <1> -0.7610 14 Cl14____ 4.2481 1.9215 0.0000 Cl 1 <1> 0.1640 15 Cl15____ 5.0613 -1.1816 0.0000 Cl 1 <1> 0.1720 16 H16____ 1.4568 2.1079 0.0000 H 1 <1> 0.2670 17 Cl17____ -4.2871 1.8532 0.0000 Cl 1 <1> 0.1060 18 H18____ -4.4422 -0.9662 0.0000 H 1 <1> 0.2460 19 H19____ -2.6764 -2.7409 0.0000 H 1 <1> 0.2550 20 H20____ 2.6934 -2.7237 0.0000 H 1 <1> 0.2790 21 H21____ -1.4614 2.1098 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF11_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF11_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0343 0.8384 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7086 1.2302 0.0000 C.ar 1 <1> -0.0220 3 C3_____ -0.7289 0.2512 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.1101 -1.0868 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4209 -1.4979 0.0000 C.ar 1 <1> -0.0990 6 C6_____ -3.3848 -0.5055 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7297 0.2507 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.7068 1.2372 0.0000 C.ar 1 <1> -0.0200 9 C9_____ 3.0224 0.8260 0.0000 C.ar 1 <1> -0.3540 10 C10____ 3.3916 -0.5135 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.4212 -1.5040 0.0000 C.ar 1 <1> -0.1540 12 C12____ 1.1092 -1.0882 0.0000 C.ar 1 <1> 0.3000 13 O13____ -0.0044 -1.9115 0.0000 O.3 1 <1> -0.7610 14 Cl14____ -4.2523 2.0950 0.0000 Cl 1 <1> 0.1640 15 Cl15____ -5.0607 -1.0094 0.0000 Cl 1 <1> 0.1720 16 H16____ -1.4612 2.2856 0.0000 H 1 <1> 0.2670 17 Cl17____ 4.2830 2.0398 0.0000 Cl 1 <1> 0.1060 18 H18____ 4.4425 -0.7794 0.0000 H 1 <1> 0.2460 19 H19____ 2.6794 -2.5568 0.0000 H 1 <1> 0.2550 20 H20____ -2.6904 -2.5478 0.0000 H 1 <1> 0.2790 21 H21____ 1.4570 2.2920 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF11_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF11_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0543 0.6584 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7286 1.0502 0.0000 C.ar 1 <1> -0.0220 3 C3_____ -0.7489 0.0712 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.1301 -1.2668 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4409 -1.6779 0.0000 C.ar 1 <1> -0.0990 6 C6_____ -3.4048 -0.6855 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7097 0.0707 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.6868 1.0572 0.0000 C.ar 1 <1> -0.0200 9 C9_____ 3.0024 0.6460 0.0000 C.ar 1 <1> -0.3540 10 C10____ 3.3716 -0.6935 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.4012 -1.6840 0.0000 C.ar 1 <1> -0.1540 12 C12____ 1.0892 -1.2682 0.0000 C.ar 1 <1> 0.3000 13 O13____ -0.0244 -2.0915 0.0000 O.3 1 <1> -0.7610 14 Cl14____ -4.2723 1.9150 0.0000 Cl 1 <1> 0.1640 15 Cl15____ -5.0807 -1.1894 0.0000 Cl 1 <1> 0.1720 16 H16____ -1.4812 2.1056 0.0000 H 1 <1> 0.2670 17 Cl17____ 4.2630 1.8598 0.0000 Cl 1 <1> 0.1060 18 H18____ 4.4225 -0.9594 0.0000 H 1 <1> 0.2460 19 H19____ 2.6594 -2.7368 0.0000 H 1 <1> 0.2550 20 H20____ -2.7104 -2.7278 0.0000 H 1 <1> 0.2790 21 H21____ 1.4370 2.1120 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF11_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF11_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0543 0.8384 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7286 1.2302 0.0000 C.ar 1 <1> -0.0220 3 C3_____ -0.7489 0.2512 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.1301 -1.0868 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4409 -1.4979 0.0000 C.ar 1 <1> -0.0990 6 C6_____ -3.4048 -0.5055 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7097 0.2507 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.6868 1.2372 0.0000 C.ar 1 <1> -0.0200 9 C9_____ 3.0024 0.8260 0.0000 C.ar 1 <1> -0.3540 10 C10____ 3.3716 -0.5135 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.4012 -1.5040 0.0000 C.ar 1 <1> -0.1540 12 C12____ 1.0892 -1.0882 0.0000 C.ar 1 <1> 0.3000 13 O13____ -0.0244 -1.9115 0.0000 O.3 1 <1> -0.7610 14 Cl14____ -4.2723 2.0950 0.0000 Cl 1 <1> 0.1640 15 Cl15____ -5.0807 -1.0094 0.0000 Cl 1 <1> 0.1720 16 H16____ -1.4812 2.2856 0.0000 H 1 <1> 0.2670 17 Cl17____ 4.2630 2.0398 0.0000 Cl 1 <1> 0.1060 18 H18____ 4.4225 -0.7794 0.0000 H 1 <1> 0.2460 19 H19____ 2.6594 -2.5568 0.0000 H 1 <1> 0.2550 20 H20____ -2.7104 -2.5478 0.0000 H 1 <1> 0.2790 21 H21____ 1.4370 2.2920 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF11_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF11_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0343 0.6584 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7086 1.0502 0.0000 C.ar 1 <1> -0.0220 3 C3_____ -0.7289 0.0712 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.1101 -1.2668 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4209 -1.6779 0.0000 C.ar 1 <1> -0.0990 6 C6_____ -3.3848 -0.6855 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7297 0.0707 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.7068 1.0572 0.0000 C.ar 1 <1> -0.0200 9 C9_____ 3.0224 0.6460 0.0000 C.ar 1 <1> -0.3540 10 C10____ 3.3916 -0.6935 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.4212 -1.6840 0.0000 C.ar 1 <1> -0.1540 12 C12____ 1.1092 -1.2682 0.0000 C.ar 1 <1> 0.3000 13 O13____ -0.0044 -2.0915 0.0000 O.3 1 <1> -0.7610 14 Cl14____ -4.2523 1.9150 0.0000 Cl 1 <1> 0.1640 15 Cl15____ -5.0607 -1.1894 0.0000 Cl 1 <1> 0.1720 16 H16____ -1.4612 2.1056 0.0000 H 1 <1> 0.2670 17 Cl17____ 4.2830 1.8598 0.0000 Cl 1 <1> 0.1060 18 H18____ 4.4425 -0.9594 0.0000 H 1 <1> 0.2460 19 H19____ 2.6794 -2.7368 0.0000 H 1 <1> 0.2550 20 H20____ -2.6904 -2.7278 0.0000 H 1 <1> 0.2790 21 H21____ 1.4570 2.1120 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF11_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF11_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0336 -1.1079 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7075 -1.4987 0.0000 C.ar 1 <1> -0.0220 3 C3_____ -0.7286 -0.5190 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.1108 0.8188 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4219 1.2288 0.0000 C.ar 1 <1> -0.0990 6 C6_____ -3.3851 0.2358 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7300 -0.5173 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.7079 -1.5032 0.0000 C.ar 1 <1> -0.0200 9 C9_____ 3.0231 -1.0909 0.0000 C.ar 1 <1> -0.3540 10 C10____ 3.3913 0.2488 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.4201 1.2386 0.0000 C.ar 1 <1> -0.1540 12 C12____ 1.1085 0.8218 0.0000 C.ar 1 <1> 0.3000 13 O13____ -0.0057 1.6443 0.0000 O.3 1 <1> -0.7610 14 Cl14____ -4.2506 -2.3654 0.0000 Cl 1 <1> 0.1640 15 Cl15____ -5.0614 0.7384 0.0000 Cl 1 <1> 0.1720 16 H16____ -1.4594 -2.5540 0.0000 H 1 <1> 0.2670 17 Cl17____ 4.2846 -2.3038 0.0000 Cl 1 <1> 0.1060 18 H18____ 4.4420 0.5155 0.0000 H 1 <1> 0.2460 19 H19____ 2.6776 2.2916 0.0000 H 1 <1> 0.2550 20 H20____ -2.6922 2.2786 0.0000 H 1 <1> 0.2790 21 H21____ 1.4588 -2.5582 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF11_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF11_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0536 -0.9579 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7275 -1.3487 0.0000 C.ar 1 <1> -0.0220 3 C3_____ -0.7486 -0.3690 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.1308 0.9688 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4419 1.3788 0.0000 C.ar 1 <1> -0.0990 6 C6_____ -3.4051 0.3858 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7100 -0.3673 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.6879 -1.3532 0.0000 C.ar 1 <1> -0.0200 9 C9_____ 3.0031 -0.9409 0.0000 C.ar 1 <1> -0.3540 10 C10____ 3.3713 0.3988 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.4001 1.3886 0.0000 C.ar 1 <1> -0.1540 12 C12____ 1.0885 0.9718 0.0000 C.ar 1 <1> 0.3000 13 O13____ -0.0257 1.7943 0.0000 O.3 1 <1> -0.7610 14 Cl14____ -4.2706 -2.2154 0.0000 Cl 1 <1> 0.1640 15 Cl15____ -5.0814 0.8884 0.0000 Cl 1 <1> 0.1720 16 H16____ -1.4794 -2.4040 0.0000 H 1 <1> 0.2670 17 Cl17____ 4.2646 -2.1538 0.0000 Cl 1 <1> 0.1060 18 H18____ 4.4220 0.6655 0.0000 H 1 <1> 0.2460 19 H19____ 2.6576 2.4416 0.0000 H 1 <1> 0.2550 20 H20____ -2.7122 2.4286 0.0000 H 1 <1> 0.2790 21 H21____ 1.4388 -2.4082 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF11_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF11_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0536 -1.1079 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7275 -1.4987 0.0000 C.ar 1 <1> -0.0220 3 C3_____ -0.7486 -0.5190 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.1308 0.8188 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4419 1.2288 0.0000 C.ar 1 <1> -0.0990 6 C6_____ -3.4051 0.2358 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7100 -0.5173 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.6879 -1.5032 0.0000 C.ar 1 <1> -0.0200 9 C9_____ 3.0031 -1.0909 0.0000 C.ar 1 <1> -0.3540 10 C10____ 3.3713 0.2488 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.4001 1.2386 0.0000 C.ar 1 <1> -0.1540 12 C12____ 1.0885 0.8218 0.0000 C.ar 1 <1> 0.3000 13 O13____ -0.0257 1.6443 0.0000 O.3 1 <1> -0.7610 14 Cl14____ -4.2706 -2.3654 0.0000 Cl 1 <1> 0.1640 15 Cl15____ -5.0814 0.7384 0.0000 Cl 1 <1> 0.1720 16 H16____ -1.4794 -2.5540 0.0000 H 1 <1> 0.2670 17 Cl17____ 4.2646 -2.3038 0.0000 Cl 1 <1> 0.1060 18 H18____ 4.4220 0.5155 0.0000 H 1 <1> 0.2460 19 H19____ 2.6576 2.2916 0.0000 H 1 <1> 0.2550 20 H20____ -2.7122 2.2786 0.0000 H 1 <1> 0.2790 21 H21____ 1.4388 -2.5582 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF11_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:09 2003 @MOLECULE PCDF11_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0336 -0.9579 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7075 -1.3487 0.0000 C.ar 1 <1> -0.0220 3 C3_____ -0.7286 -0.3690 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.1108 0.9688 0.0000 C.ar 1 <1> 0.3080 5 C5_____ -2.4219 1.3788 0.0000 C.ar 1 <1> -0.0990 6 C6_____ -3.3851 0.3858 0.0000 C.ar 1 <1> -0.2990 7 C7_____ 0.7300 -0.3673 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.7079 -1.3532 0.0000 C.ar 1 <1> -0.0200 9 C9_____ 3.0231 -0.9409 0.0000 C.ar 1 <1> -0.3540 10 C10____ 3.3913 0.3988 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.4201 1.3886 0.0000 C.ar 1 <1> -0.1540 12 C12____ 1.1085 0.9718 0.0000 C.ar 1 <1> 0.3000 13 O13____ -0.0057 1.7943 0.0000 O.3 1 <1> -0.7610 14 Cl14____ -4.2506 -2.2154 0.0000 Cl 1 <1> 0.1640 15 Cl15____ -5.0614 0.8884 0.0000 Cl 1 <1> 0.1720 16 H16____ -1.4594 -2.4040 0.0000 H 1 <1> 0.2670 17 Cl17____ 4.2846 -2.1538 0.0000 Cl 1 <1> 0.1060 18 H18____ 4.4420 0.6655 0.0000 H 1 <1> 0.2460 19 H19____ 2.6776 2.4416 0.0000 H 1 <1> 0.2550 20 H20____ -2.6922 2.4286 0.0000 H 1 <1> 0.2790 21 H21____ 1.4588 -2.4082 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF11_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:09 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF11_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0344 -1.1032 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 1.7089 -1.4961 0.0000 C.ar 1 <1> -0.0220 3 C3_____ 0.7284 -0.5179 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 1.1086 0.8205 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 2.4191 1.2325 0.0000 C.ar 1 <1> -0.0990 6 C6_____ 3.3838 0.2409 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -0.7302 -0.5185 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7065 -1.5058 0.0000 C.ar 1 <1> -0.0200 9 C9_____ -3.0224 -1.0955 0.0000 C.ar 1 <1> -0.3540 10 C10____ -3.3926 0.2436 0.0000 C.ar 1 <1> -0.1490 11 C11____ -2.4230 1.2349 0.0000 C.ar 1 <1> -0.1540 12 C12____ -1.1107 0.8202 0.0000 C.ar 1 <1> 0.3000 13 O13____ 0.0022 1.6443 0.0000 O.3 1 <1> -0.7610 14 Cl14____ 4.2533 -2.3589 0.0000 Cl 1 <1> 0.1640 15 Cl15____ 5.0593 0.7461 0.0000 Cl 1 <1> 0.1720 16 H16____ 1.4624 -2.5517 0.0000 H 1 <1> 0.2670 17 Cl17____ -4.2821 -2.3103 0.0000 Cl 1 <1> 0.1060 18 H18____ -4.4437 0.5087 0.0000 H 1 <1> 0.2460 19 H19____ -2.6820 2.2875 0.0000 H 1 <1> 0.2550 20 H20____ 2.6878 2.2827 0.0000 H 1 <1> 0.2790 21 H21____ -1.4558 -2.5604 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF11_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF11_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2344 -0.9532 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 0.9089 -1.3461 0.0000 C.ar 1 <1> -0.0220 3 C3_____ -0.0716 -0.3679 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 0.3086 0.9705 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 1.6191 1.3825 0.0000 C.ar 1 <1> -0.0990 6 C6_____ 2.5838 0.3909 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -1.5302 -0.3685 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -2.5065 -1.3558 0.0000 C.ar 1 <1> -0.0200 9 C9_____ -3.8224 -0.9455 0.0000 C.ar 1 <1> -0.3540 10 C10____ -4.1926 0.3936 0.0000 C.ar 1 <1> -0.1490 11 C11____ -3.2230 1.3849 0.0000 C.ar 1 <1> -0.1540 12 C12____ -1.9107 0.9702 0.0000 C.ar 1 <1> 0.3000 13 O13____ -0.7978 1.7943 0.0000 O.3 1 <1> -0.7610 14 Cl14____ 3.4533 -2.2089 0.0000 Cl 1 <1> 0.1640 15 Cl15____ 4.2593 0.8961 0.0000 Cl 1 <1> 0.1720 16 H16____ 0.6624 -2.4017 0.0000 H 1 <1> 0.2670 17 Cl17____ -5.0821 -2.1603 0.0000 Cl 1 <1> 0.1060 18 H18____ -5.2437 0.6587 0.0000 H 1 <1> 0.2460 19 H19____ -3.4820 2.4375 0.0000 H 1 <1> 0.2550 20 H20____ 1.8878 2.4327 0.0000 H 1 <1> 0.2790 21 H21____ -2.2558 -2.4104 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF11_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF11_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2344 -1.1032 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 0.9089 -1.4961 0.0000 C.ar 1 <1> -0.0220 3 C3_____ -0.0716 -0.5179 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 0.3086 0.8205 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 1.6191 1.2325 0.0000 C.ar 1 <1> -0.0990 6 C6_____ 2.5838 0.2409 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -1.5302 -0.5185 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -2.5065 -1.5058 0.0000 C.ar 1 <1> -0.0200 9 C9_____ -3.8224 -1.0955 0.0000 C.ar 1 <1> -0.3540 10 C10____ -4.1926 0.2436 0.0000 C.ar 1 <1> -0.1490 11 C11____ -3.2230 1.2349 0.0000 C.ar 1 <1> -0.1540 12 C12____ -1.9107 0.8202 0.0000 C.ar 1 <1> 0.3000 13 O13____ -0.7978 1.6443 0.0000 O.3 1 <1> -0.7610 14 Cl14____ 3.4533 -2.3589 0.0000 Cl 1 <1> 0.1640 15 Cl15____ 4.2593 0.7461 0.0000 Cl 1 <1> 0.1720 16 H16____ 0.6624 -2.5517 0.0000 H 1 <1> 0.2670 17 Cl17____ -5.0821 -2.3103 0.0000 Cl 1 <1> 0.1060 18 H18____ -5.2437 0.5087 0.0000 H 1 <1> 0.2460 19 H19____ -3.4820 2.2875 0.0000 H 1 <1> 0.2550 20 H20____ 1.8878 2.2827 0.0000 H 1 <1> 0.2790 21 H21____ -2.2558 -2.5604 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF11_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF11_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0344 -0.9532 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 1.7089 -1.3461 0.0000 C.ar 1 <1> -0.0220 3 C3_____ 0.7284 -0.3679 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 1.1086 0.9705 0.0000 C.ar 1 <1> 0.3080 5 C5_____ 2.4191 1.3825 0.0000 C.ar 1 <1> -0.0990 6 C6_____ 3.3838 0.3909 0.0000 C.ar 1 <1> -0.2990 7 C7_____ -0.7302 -0.3685 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7065 -1.3558 0.0000 C.ar 1 <1> -0.0200 9 C9_____ -3.0224 -0.9455 0.0000 C.ar 1 <1> -0.3540 10 C10____ -3.3926 0.3936 0.0000 C.ar 1 <1> -0.1490 11 C11____ -2.4230 1.3849 0.0000 C.ar 1 <1> -0.1540 12 C12____ -1.1107 0.9702 0.0000 C.ar 1 <1> 0.3000 13 O13____ 0.0022 1.7943 0.0000 O.3 1 <1> -0.7610 14 Cl14____ 4.2533 -2.2089 0.0000 Cl 1 <1> 0.1640 15 Cl15____ 5.0593 0.8961 0.0000 Cl 1 <1> 0.1720 16 H16____ 1.4624 -2.4017 0.0000 H 1 <1> 0.2670 17 Cl17____ -4.2821 -2.1603 0.0000 Cl 1 <1> 0.1060 18 H18____ -4.4437 0.6587 0.0000 H 1 <1> 0.2460 19 H19____ -2.6820 2.4375 0.0000 H 1 <1> 0.2550 20 H20____ 2.6878 2.4327 0.0000 H 1 <1> 0.2790 21 H21____ -1.4558 -2.4104 0.0000 H 1 <1> 0.2630 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF12_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0226 0.8251 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 1.7073 1.2369 0.0000 C.ar 1 <1> -0.0230 3 C3_____ 0.7303 0.2499 0.0000 C.ar 1 <1> -0.0990 4 C4_____ 1.1104 -1.0876 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.4217 -1.5049 0.0000 C.ar 1 <1> -0.1500 6 C6_____ 3.3922 -0.5145 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.7287 0.2531 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -1.7105 1.2326 0.0000 C.ar 1 <1> -0.0680 9 C9_____ -3.0368 0.8393 0.0000 C.ar 1 <1> -0.1760 10 C10____ -3.3802 -0.5089 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4181 -1.4991 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1051 -1.0868 0.0000 C.ar 1 <1> 0.3760 13 O13____ -0.0035 -1.9095 0.0000 O.3 1 <1> -0.7470 14 Cl14____ 4.2833 2.0389 0.0000 Cl 1 <1> 0.1040 15 Cl15____ -2.7954 -3.2080 0.0000 Cl 1 <1> 0.2380 16 H16____ 1.4577 2.2917 0.0000 H 1 <1> 0.2610 17 H17____ -3.8291 1.5791 0.0000 H 1 <1> 0.2460 18 Cl18____ -5.0825 -0.9147 0.0000 Cl 1 <1> 0.1670 19 H19____ 4.4431 -0.7803 0.0000 H 1 <1> 0.2460 20 H20____ 2.6789 -2.5580 0.0000 H 1 <1> 0.2580 21 H21____ -1.4563 2.2864 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF12_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0026 0.6451 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 1.6873 1.0569 0.0000 C.ar 1 <1> -0.0230 3 C3_____ 0.7103 0.0699 0.0000 C.ar 1 <1> -0.0990 4 C4_____ 1.0904 -1.2676 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.4017 -1.6849 0.0000 C.ar 1 <1> -0.1500 6 C6_____ 3.3722 -0.6945 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.7487 0.0731 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -1.7305 1.0526 0.0000 C.ar 1 <1> -0.0680 9 C9_____ -3.0568 0.6593 0.0000 C.ar 1 <1> -0.1760 10 C10____ -3.4002 -0.6889 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4381 -1.6791 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1251 -1.2668 0.0000 C.ar 1 <1> 0.3760 13 O13____ -0.0235 -2.0895 0.0000 O.3 1 <1> -0.7470 14 Cl14____ 4.2633 1.8589 0.0000 Cl 1 <1> 0.1040 15 Cl15____ -2.8154 -3.3880 0.0000 Cl 1 <1> 0.2380 16 H16____ 1.4377 2.1117 0.0000 H 1 <1> 0.2610 17 H17____ -3.8491 1.3991 0.0000 H 1 <1> 0.2460 18 Cl18____ -5.1025 -1.0947 0.0000 Cl 1 <1> 0.1670 19 H19____ 4.4231 -0.9603 0.0000 H 1 <1> 0.2460 20 H20____ 2.6589 -2.7380 0.0000 H 1 <1> 0.2580 21 H21____ -1.4763 2.1064 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF12_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0026 0.8251 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 1.6873 1.2369 0.0000 C.ar 1 <1> -0.0230 3 C3_____ 0.7103 0.2499 0.0000 C.ar 1 <1> -0.0990 4 C4_____ 1.0904 -1.0876 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.4017 -1.5049 0.0000 C.ar 1 <1> -0.1500 6 C6_____ 3.3722 -0.5145 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.7487 0.2531 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -1.7305 1.2326 0.0000 C.ar 1 <1> -0.0680 9 C9_____ -3.0568 0.8393 0.0000 C.ar 1 <1> -0.1760 10 C10____ -3.4002 -0.5089 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4381 -1.4991 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1251 -1.0868 0.0000 C.ar 1 <1> 0.3760 13 O13____ -0.0235 -1.9095 0.0000 O.3 1 <1> -0.7470 14 Cl14____ 4.2633 2.0389 0.0000 Cl 1 <1> 0.1040 15 Cl15____ -2.8154 -3.2080 0.0000 Cl 1 <1> 0.2380 16 H16____ 1.4377 2.2917 0.0000 H 1 <1> 0.2610 17 H17____ -3.8491 1.5791 0.0000 H 1 <1> 0.2460 18 Cl18____ -5.1025 -0.9147 0.0000 Cl 1 <1> 0.1670 19 H19____ 4.4231 -0.7803 0.0000 H 1 <1> 0.2460 20 H20____ 2.6589 -2.5580 0.0000 H 1 <1> 0.2580 21 H21____ -1.4763 2.2864 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF12_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0226 0.6451 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 1.7073 1.0569 0.0000 C.ar 1 <1> -0.0230 3 C3_____ 0.7303 0.0699 0.0000 C.ar 1 <1> -0.0990 4 C4_____ 1.1104 -1.2676 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.4217 -1.6849 0.0000 C.ar 1 <1> -0.1500 6 C6_____ 3.3922 -0.6945 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.7287 0.0731 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -1.7105 1.0526 0.0000 C.ar 1 <1> -0.0680 9 C9_____ -3.0368 0.6593 0.0000 C.ar 1 <1> -0.1760 10 C10____ -3.3802 -0.6889 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4181 -1.6791 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1051 -1.2668 0.0000 C.ar 1 <1> 0.3760 13 O13____ -0.0035 -2.0895 0.0000 O.3 1 <1> -0.7470 14 Cl14____ 4.2833 1.8589 0.0000 Cl 1 <1> 0.1040 15 Cl15____ -2.7954 -3.3880 0.0000 Cl 1 <1> 0.2380 16 H16____ 1.4577 2.1117 0.0000 H 1 <1> 0.2610 17 H17____ -3.8291 1.3991 0.0000 H 1 <1> 0.2460 18 Cl18____ -5.0825 -1.0947 0.0000 Cl 1 <1> 0.1670 19 H19____ 4.4431 -0.9603 0.0000 H 1 <1> 0.2460 20 H20____ 2.6789 -2.7380 0.0000 H 1 <1> 0.2580 21 H21____ -1.4563 2.1064 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF12_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0238 0.8208 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -1.7090 1.2345 0.0000 C.ar 1 <1> -0.0230 3 C3_____ -0.7306 0.2489 0.0000 C.ar 1 <1> -0.0990 4 C4_____ -1.1089 -1.0892 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -2.4196 -1.5083 0.0000 C.ar 1 <1> -0.1500 6 C6_____ -3.3915 -0.5193 0.0000 C.ar 1 <1> -0.1500 7 C7_____ 0.7283 0.2541 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 1.7088 1.2350 0.0000 C.ar 1 <1> -0.0680 9 C9_____ 3.0356 0.8436 0.0000 C.ar 1 <1> -0.1760 10 C10____ 3.3809 -0.5042 0.0000 C.ar 1 <1> -0.3100 11 C11____ 2.4203 -1.4957 0.0000 C.ar 1 <1> -0.2960 12 C12____ 1.1066 -1.0852 0.0000 C.ar 1 <1> 0.3760 13 O13____ 0.0062 -1.9095 0.0000 O.3 1 <1> -0.7470 14 Cl14____ -4.2861 2.0329 0.0000 Cl 1 <1> 0.1040 15 Cl15____ 2.7999 -3.2040 0.0000 Cl 1 <1> 0.2380 16 H16____ -1.4609 2.2897 0.0000 H 1 <1> 0.2610 17 H17____ 3.8269 1.5845 0.0000 H 1 <1> 0.2460 18 Cl18____ 5.0838 -0.9075 0.0000 Cl 1 <1> 0.1670 19 H19____ -4.4420 -0.7865 0.0000 H 1 <1> 0.2460 20 H20____ -2.6753 -2.5617 0.0000 H 1 <1> 0.2580 21 H21____ 1.4532 2.2884 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF12_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8238 0.6408 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -2.5090 1.0545 0.0000 C.ar 1 <1> -0.0230 3 C3_____ -1.5306 0.0689 0.0000 C.ar 1 <1> -0.0990 4 C4_____ -1.9089 -1.2692 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -3.2196 -1.6883 0.0000 C.ar 1 <1> -0.1500 6 C6_____ -4.1915 -0.6993 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.0717 0.0741 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 0.9088 1.0550 0.0000 C.ar 1 <1> -0.0680 9 C9_____ 2.2356 0.6636 0.0000 C.ar 1 <1> -0.1760 10 C10____ 2.5809 -0.6842 0.0000 C.ar 1 <1> -0.3100 11 C11____ 1.6203 -1.6757 0.0000 C.ar 1 <1> -0.2960 12 C12____ 0.3066 -1.2652 0.0000 C.ar 1 <1> 0.3760 13 O13____ -0.7938 -2.0895 0.0000 O.3 1 <1> -0.7470 14 Cl14____ -5.0861 1.8529 0.0000 Cl 1 <1> 0.1040 15 Cl15____ 1.9999 -3.3840 0.0000 Cl 1 <1> 0.2380 16 H16____ -2.2609 2.1097 0.0000 H 1 <1> 0.2610 17 H17____ 3.0269 1.4045 0.0000 H 1 <1> 0.2460 18 Cl18____ 4.2838 -1.0875 0.0000 Cl 1 <1> 0.1670 19 H19____ -5.2420 -0.9665 0.0000 H 1 <1> 0.2460 20 H20____ -3.4753 -2.7417 0.0000 H 1 <1> 0.2580 21 H21____ 0.6532 2.1084 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF12_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8238 0.8208 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -2.5090 1.2345 0.0000 C.ar 1 <1> -0.0230 3 C3_____ -1.5306 0.2489 0.0000 C.ar 1 <1> -0.0990 4 C4_____ -1.9089 -1.0892 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -3.2196 -1.5083 0.0000 C.ar 1 <1> -0.1500 6 C6_____ -4.1915 -0.5193 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.0717 0.2541 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 0.9088 1.2350 0.0000 C.ar 1 <1> -0.0680 9 C9_____ 2.2356 0.8436 0.0000 C.ar 1 <1> -0.1760 10 C10____ 2.5809 -0.5042 0.0000 C.ar 1 <1> -0.3100 11 C11____ 1.6203 -1.4957 0.0000 C.ar 1 <1> -0.2960 12 C12____ 0.3066 -1.0852 0.0000 C.ar 1 <1> 0.3760 13 O13____ -0.7938 -1.9095 0.0000 O.3 1 <1> -0.7470 14 Cl14____ -5.0861 2.0329 0.0000 Cl 1 <1> 0.1040 15 Cl15____ 1.9999 -3.2040 0.0000 Cl 1 <1> 0.2380 16 H16____ -2.2609 2.2897 0.0000 H 1 <1> 0.2610 17 H17____ 3.0269 1.5845 0.0000 H 1 <1> 0.2460 18 Cl18____ 4.2838 -0.9075 0.0000 Cl 1 <1> 0.1670 19 H19____ -5.2420 -0.7865 0.0000 H 1 <1> 0.2460 20 H20____ -3.4753 -2.5617 0.0000 H 1 <1> 0.2580 21 H21____ 0.6532 2.2884 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF12_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0238 0.6408 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -1.7090 1.0545 0.0000 C.ar 1 <1> -0.0230 3 C3_____ -0.7306 0.0689 0.0000 C.ar 1 <1> -0.0990 4 C4_____ -1.1089 -1.2692 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -2.4196 -1.6883 0.0000 C.ar 1 <1> -0.1500 6 C6_____ -3.3915 -0.6993 0.0000 C.ar 1 <1> -0.1500 7 C7_____ 0.7283 0.0741 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 1.7088 1.0550 0.0000 C.ar 1 <1> -0.0680 9 C9_____ 3.0356 0.6636 0.0000 C.ar 1 <1> -0.1760 10 C10____ 3.3809 -0.6842 0.0000 C.ar 1 <1> -0.3100 11 C11____ 2.4203 -1.6757 0.0000 C.ar 1 <1> -0.2960 12 C12____ 1.1066 -1.2652 0.0000 C.ar 1 <1> 0.3760 13 O13____ 0.0062 -2.0895 0.0000 O.3 1 <1> -0.7470 14 Cl14____ -4.2861 1.8529 0.0000 Cl 1 <1> 0.1040 15 Cl15____ 2.7999 -3.3840 0.0000 Cl 1 <1> 0.2380 16 H16____ -1.4609 2.1097 0.0000 H 1 <1> 0.2610 17 H17____ 3.8269 1.4045 0.0000 H 1 <1> 0.2460 18 Cl18____ 5.0838 -1.0875 0.0000 Cl 1 <1> 0.1670 19 H19____ -4.4420 -0.9665 0.0000 H 1 <1> 0.2460 20 H20____ -2.6753 -2.7417 0.0000 H 1 <1> 0.2580 21 H21____ 1.4532 2.1084 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF12_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0218 -1.0942 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -1.7063 -1.5052 0.0000 C.ar 1 <1> -0.0230 3 C3_____ -0.7298 -0.5176 0.0000 C.ar 1 <1> -0.0990 4 C4_____ -1.1108 0.8197 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -2.4224 1.2362 0.0000 C.ar 1 <1> -0.1500 6 C6_____ -3.3922 0.2452 0.0000 C.ar 1 <1> -0.1500 7 C7_____ 0.7291 -0.5199 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 1.7115 -1.4988 0.0000 C.ar 1 <1> -0.0680 9 C9_____ 3.0376 -1.1048 0.0000 C.ar 1 <1> -0.1760 10 C10____ 3.3802 0.2437 0.0000 C.ar 1 <1> -0.3100 11 C11____ 2.4175 1.2333 0.0000 C.ar 1 <1> -0.2960 12 C12____ 1.1047 0.8202 0.0000 C.ar 1 <1> 0.3760 13 O13____ 0.0027 1.6423 0.0000 O.3 1 <1> -0.7470 14 Cl14____ -4.2818 -2.3087 0.0000 Cl 1 <1> 0.1040 15 Cl15____ 2.7937 2.9424 0.0000 Cl 1 <1> 0.2380 16 H16____ -1.4561 -2.5599 0.0000 H 1 <1> 0.2610 17 H17____ 3.8304 -1.8441 0.0000 H 1 <1> 0.2460 18 Cl18____ 5.0823 0.6505 0.0000 Cl 1 <1> 0.1670 19 H19____ -4.4433 0.5103 0.0000 H 1 <1> 0.2460 20 H20____ -2.6801 2.2891 0.0000 H 1 <1> 0.2580 21 H21____ 1.4580 -2.5528 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF12_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8218 -2.1642 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -2.5063 -2.5752 0.0000 C.ar 1 <1> -0.0230 3 C3_____ -1.5298 -1.5876 0.0000 C.ar 1 <1> -0.0990 4 C4_____ -1.9108 -0.2503 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -3.2224 0.1662 0.0000 C.ar 1 <1> -0.1500 6 C6_____ -4.1922 -0.8248 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.0709 -1.5899 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 0.9115 -2.5688 0.0000 C.ar 1 <1> -0.0680 9 C9_____ 2.2376 -2.1748 0.0000 C.ar 1 <1> -0.1760 10 C10____ 2.5802 -0.8263 0.0000 C.ar 1 <1> -0.3100 11 C11____ 1.6175 0.1633 0.0000 C.ar 1 <1> -0.2960 12 C12____ 0.3047 -0.2498 0.0000 C.ar 1 <1> 0.3760 13 O13____ -0.7973 0.5723 0.0000 O.3 1 <1> -0.7470 14 Cl14____ -5.0818 -3.3787 0.0000 Cl 1 <1> 0.1040 15 Cl15____ 1.9937 1.8724 0.0000 Cl 1 <1> 0.2380 16 H16____ -2.2561 -3.6299 0.0000 H 1 <1> 0.2610 17 H17____ 3.0304 -2.9141 0.0000 H 1 <1> 0.2460 18 Cl18____ 4.2823 -0.4195 0.0000 Cl 1 <1> 0.1670 19 H19____ -5.2433 -0.5597 0.0000 H 1 <1> 0.2460 20 H20____ -3.4801 1.2191 0.0000 H 1 <1> 0.2580 21 H21____ 0.6580 -3.6228 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF12_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8218 -1.0942 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -2.5063 -1.5052 0.0000 C.ar 1 <1> -0.0230 3 C3_____ -1.5298 -0.5176 0.0000 C.ar 1 <1> -0.0990 4 C4_____ -1.9108 0.8197 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -3.2224 1.2362 0.0000 C.ar 1 <1> -0.1500 6 C6_____ -4.1922 0.2452 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.0709 -0.5199 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 0.9115 -1.4988 0.0000 C.ar 1 <1> -0.0680 9 C9_____ 2.2376 -1.1048 0.0000 C.ar 1 <1> -0.1760 10 C10____ 2.5802 0.2437 0.0000 C.ar 1 <1> -0.3100 11 C11____ 1.6175 1.2333 0.0000 C.ar 1 <1> -0.2960 12 C12____ 0.3047 0.8202 0.0000 C.ar 1 <1> 0.3760 13 O13____ -0.7973 1.6423 0.0000 O.3 1 <1> -0.7470 14 Cl14____ -5.0818 -2.3087 0.0000 Cl 1 <1> 0.1040 15 Cl15____ 1.9937 2.9424 0.0000 Cl 1 <1> 0.2380 16 H16____ -2.2561 -2.5599 0.0000 H 1 <1> 0.2610 17 H17____ 3.0304 -1.8441 0.0000 H 1 <1> 0.2460 18 Cl18____ 4.2823 0.6505 0.0000 Cl 1 <1> 0.1670 19 H19____ -5.2433 0.5103 0.0000 H 1 <1> 0.2460 20 H20____ -3.4801 2.2891 0.0000 H 1 <1> 0.2580 21 H21____ 0.6580 -2.5528 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF12_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0218 -2.1642 0.0000 C.ar 1 <1> -0.3520 2 C2_____ -1.7063 -2.5752 0.0000 C.ar 1 <1> -0.0230 3 C3_____ -0.7298 -1.5876 0.0000 C.ar 1 <1> -0.0990 4 C4_____ -1.1108 -0.2503 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -2.4224 0.1662 0.0000 C.ar 1 <1> -0.1500 6 C6_____ -3.3922 -0.8248 0.0000 C.ar 1 <1> -0.1500 7 C7_____ 0.7291 -1.5899 0.0000 C.ar 1 <1> -0.0710 8 C8_____ 1.7115 -2.5688 0.0000 C.ar 1 <1> -0.0680 9 C9_____ 3.0376 -2.1748 0.0000 C.ar 1 <1> -0.1760 10 C10____ 3.3802 -0.8263 0.0000 C.ar 1 <1> -0.3100 11 C11____ 2.4175 0.1633 0.0000 C.ar 1 <1> -0.2960 12 C12____ 1.1047 -0.2498 0.0000 C.ar 1 <1> 0.3760 13 O13____ 0.0027 0.5723 0.0000 O.3 1 <1> -0.7470 14 Cl14____ -4.2818 -3.3787 0.0000 Cl 1 <1> 0.1040 15 Cl15____ 2.7937 1.8724 0.0000 Cl 1 <1> 0.2380 16 H16____ -1.4561 -3.6299 0.0000 H 1 <1> 0.2610 17 H17____ 3.8304 -2.9141 0.0000 H 1 <1> 0.2460 18 Cl18____ 5.0823 -0.4195 0.0000 Cl 1 <1> 0.1670 19 H19____ -4.4433 -0.5597 0.0000 H 1 <1> 0.2460 20 H20____ -2.6801 1.2191 0.0000 H 1 <1> 0.2580 21 H21____ 1.4580 -3.6228 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF12_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0234 -1.0899 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 1.7084 -1.5028 0.0000 C.ar 1 <1> -0.0230 3 C3_____ 0.7306 -0.5166 0.0000 C.ar 1 <1> -0.0990 4 C4_____ 1.1097 0.8213 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.4206 1.2396 0.0000 C.ar 1 <1> -0.1500 6 C6_____ 3.3919 0.2499 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.7284 -0.5209 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -1.7094 -1.5012 0.0000 C.ar 1 <1> -0.0680 9 C9_____ -3.0360 -1.1090 0.0000 C.ar 1 <1> -0.1760 10 C10____ -3.3805 0.2389 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4192 1.2299 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1058 0.8186 0.0000 C.ar 1 <1> 0.3760 13 O13____ -0.0050 1.6423 0.0000 O.3 1 <1> -0.7470 14 Cl14____ 4.2850 -2.3027 0.0000 Cl 1 <1> 0.1040 15 Cl15____ -2.7978 2.9384 0.0000 Cl 1 <1> 0.2380 16 H16____ 1.4597 -2.5579 0.0000 H 1 <1> 0.2610 17 H17____ -3.8278 -1.8494 0.0000 H 1 <1> 0.2460 18 Cl18____ -5.0831 0.6433 0.0000 Cl 1 <1> 0.1670 19 H19____ 4.4426 0.5166 0.0000 H 1 <1> 0.2460 20 H20____ 2.6769 2.2928 0.0000 H 1 <1> 0.2580 21 H21____ -1.4544 -2.5548 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF12_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0034 -2.1599 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 1.6884 -2.5728 0.0000 C.ar 1 <1> -0.0230 3 C3_____ 0.7106 -1.5866 0.0000 C.ar 1 <1> -0.0990 4 C4_____ 1.0897 -0.2487 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.4006 0.1696 0.0000 C.ar 1 <1> -0.1500 6 C6_____ 3.3719 -0.8201 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.7484 -1.5909 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -1.7294 -2.5712 0.0000 C.ar 1 <1> -0.0680 9 C9_____ -3.0560 -2.1790 0.0000 C.ar 1 <1> -0.1760 10 C10____ -3.4005 -0.8311 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4392 0.1599 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1258 -0.2514 0.0000 C.ar 1 <1> 0.3760 13 O13____ -0.0250 0.5723 0.0000 O.3 1 <1> -0.7470 14 Cl14____ 4.2650 -3.3727 0.0000 Cl 1 <1> 0.1040 15 Cl15____ -2.8178 1.8684 0.0000 Cl 1 <1> 0.2380 16 H16____ 1.4397 -3.6279 0.0000 H 1 <1> 0.2610 17 H17____ -3.8478 -2.9194 0.0000 H 1 <1> 0.2460 18 Cl18____ -5.1031 -0.4267 0.0000 Cl 1 <1> 0.1670 19 H19____ 4.4226 -0.5534 0.0000 H 1 <1> 0.2460 20 H20____ 2.6569 1.2228 0.0000 H 1 <1> 0.2580 21 H21____ -1.4744 -3.6248 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF12_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0034 -1.0899 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 1.6884 -1.5028 0.0000 C.ar 1 <1> -0.0230 3 C3_____ 0.7106 -0.5166 0.0000 C.ar 1 <1> -0.0990 4 C4_____ 1.0897 0.8213 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.4006 1.2396 0.0000 C.ar 1 <1> -0.1500 6 C6_____ 3.3719 0.2499 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.7484 -0.5209 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -1.7294 -1.5012 0.0000 C.ar 1 <1> -0.0680 9 C9_____ -3.0560 -1.1090 0.0000 C.ar 1 <1> -0.1760 10 C10____ -3.4005 0.2389 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4392 1.2299 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1258 0.8186 0.0000 C.ar 1 <1> 0.3760 13 O13____ -0.0250 1.6423 0.0000 O.3 1 <1> -0.7470 14 Cl14____ 4.2650 -2.3027 0.0000 Cl 1 <1> 0.1040 15 Cl15____ -2.8178 2.9384 0.0000 Cl 1 <1> 0.2380 16 H16____ 1.4397 -2.5579 0.0000 H 1 <1> 0.2610 17 H17____ -3.8478 -1.8494 0.0000 H 1 <1> 0.2460 18 Cl18____ -5.1031 0.6433 0.0000 Cl 1 <1> 0.1670 19 H19____ 4.4226 0.5166 0.0000 H 1 <1> 0.2460 20 H20____ 2.6569 2.2928 0.0000 H 1 <1> 0.2580 21 H21____ -1.4744 -2.5548 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF12_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF12_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0234 -2.1599 0.0000 C.ar 1 <1> -0.3520 2 C2_____ 1.7084 -2.5728 0.0000 C.ar 1 <1> -0.0230 3 C3_____ 0.7306 -1.5866 0.0000 C.ar 1 <1> -0.0990 4 C4_____ 1.1097 -0.2487 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.4206 0.1696 0.0000 C.ar 1 <1> -0.1500 6 C6_____ 3.3919 -0.8201 0.0000 C.ar 1 <1> -0.1500 7 C7_____ -0.7284 -1.5909 0.0000 C.ar 1 <1> -0.0710 8 C8_____ -1.7094 -2.5712 0.0000 C.ar 1 <1> -0.0680 9 C9_____ -3.0360 -2.1790 0.0000 C.ar 1 <1> -0.1760 10 C10____ -3.3805 -0.8311 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4192 0.1599 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1058 -0.2514 0.0000 C.ar 1 <1> 0.3760 13 O13____ -0.0050 0.5723 0.0000 O.3 1 <1> -0.7470 14 Cl14____ 4.2850 -3.3727 0.0000 Cl 1 <1> 0.1040 15 Cl15____ -2.7978 1.8684 0.0000 Cl 1 <1> 0.2380 16 H16____ 1.4597 -3.6279 0.0000 H 1 <1> 0.2610 17 H17____ -3.8278 -2.9194 0.0000 H 1 <1> 0.2460 18 Cl18____ -5.0831 -0.4267 0.0000 Cl 1 <1> 0.1670 19 H19____ 4.4426 -0.5534 0.0000 H 1 <1> 0.2460 20 H20____ 2.6769 1.2228 0.0000 H 1 <1> 0.2580 21 H21____ -1.4544 -3.6248 0.0000 H 1 <1> 0.2450 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 19 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF13_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF13_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0510 0.8503 0.0000 C.ar 1 <1> -0.2980 2 C2_____ 1.7192 1.2302 0.0000 C.ar 1 <1> -0.2110 3 C3_____ 0.7266 0.2661 0.0000 C.ar 1 <1> -0.0400 4 C4_____ 1.1130 -1.0709 0.0000 C.ar 1 <1> 0.3160 5 C5_____ 2.4196 -1.4883 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 3.3840 -0.5010 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7362 0.2632 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -1.7329 1.2324 0.0000 C.ar 1 <1> -0.0610 9 C9_____ -3.0549 0.8184 0.0000 C.ar 1 <1> -0.2250 10 C10____ -3.3924 -0.5350 0.0000 C.ar 1 <1> -0.1490 11 C11____ -2.4058 -1.4998 0.0000 C.ar 1 <1> -0.3390 12 C12____ -1.0980 -1.0836 0.0000 C.ar 1 <1> 0.3620 13 O13____ 0.0142 -1.8973 0.0000 O.3 1 <1> -0.7430 14 Cl14____ 4.3123 2.0635 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 1.2700 2.9216 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 5.0553 -1.0198 0.0000 Cl 1 <1> 0.1850 17 H17____ -3.8482 1.5571 0.0000 H 1 <1> 0.2220 18 Cl18____ -2.8075 -3.2031 0.0000 Cl 1 <1> 0.1860 19 H19____ -4.4329 -0.8391 0.0000 H 1 <1> 0.2430 20 H20____ -1.4886 2.2886 0.0000 H 1 <1> 0.2630 21 H21____ 2.6820 -2.5400 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF13_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF13_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8510 -0.2097 0.0000 C.ar 1 <1> -0.2980 2 C2_____ 0.5192 0.1702 0.0000 C.ar 1 <1> -0.2110 3 C3_____ -0.4734 -0.7939 0.0000 C.ar 1 <1> -0.0400 4 C4_____ -0.0870 -2.1309 0.0000 C.ar 1 <1> 0.3160 5 C5_____ 1.2195 -2.5483 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 2.1840 -1.5610 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -1.9362 -0.7968 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -2.9329 0.1724 0.0000 C.ar 1 <1> -0.0610 9 C9_____ -4.2549 -0.2416 0.0000 C.ar 1 <1> -0.2250 10 C10____ -4.5924 -1.5950 0.0000 C.ar 1 <1> -0.1490 11 C11____ -3.6058 -2.5598 0.0000 C.ar 1 <1> -0.3390 12 C12____ -2.2980 -2.1436 0.0000 C.ar 1 <1> 0.3620 13 O13____ -1.1858 -2.9573 0.0000 O.3 1 <1> -0.7430 14 Cl14____ 3.1123 1.0035 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 0.0700 1.8616 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 3.8553 -2.0798 0.0000 Cl 1 <1> 0.1850 17 H17____ -5.0482 0.4971 0.0000 H 1 <1> 0.2220 18 Cl18____ -4.0075 -4.2631 0.0000 Cl 1 <1> 0.1860 19 H19____ -5.6329 -1.8991 0.0000 H 1 <1> 0.2430 20 H20____ -2.6886 1.2286 0.0000 H 1 <1> 0.2630 21 H21____ 1.4820 -3.6000 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF13_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF13_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8510 0.8503 0.0000 C.ar 1 <1> -0.2980 2 C2_____ 0.5192 1.2302 0.0000 C.ar 1 <1> -0.2110 3 C3_____ -0.4734 0.2661 0.0000 C.ar 1 <1> -0.0400 4 C4_____ -0.0870 -1.0709 0.0000 C.ar 1 <1> 0.3160 5 C5_____ 1.2195 -1.4883 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 2.1840 -0.5010 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -1.9362 0.2632 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -2.9329 1.2324 0.0000 C.ar 1 <1> -0.0610 9 C9_____ -4.2549 0.8184 0.0000 C.ar 1 <1> -0.2250 10 C10____ -4.5924 -0.5350 0.0000 C.ar 1 <1> -0.1490 11 C11____ -3.6058 -1.4998 0.0000 C.ar 1 <1> -0.3390 12 C12____ -2.2980 -1.0836 0.0000 C.ar 1 <1> 0.3620 13 O13____ -1.1858 -1.8973 0.0000 O.3 1 <1> -0.7430 14 Cl14____ 3.1123 2.0635 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 0.0700 2.9216 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 3.8553 -1.0198 0.0000 Cl 1 <1> 0.1850 17 H17____ -5.0482 1.5571 0.0000 H 1 <1> 0.2220 18 Cl18____ -4.0075 -3.2031 0.0000 Cl 1 <1> 0.1860 19 H19____ -5.6329 -0.8391 0.0000 H 1 <1> 0.2430 20 H20____ -2.6886 2.2886 0.0000 H 1 <1> 0.2630 21 H21____ 1.4820 -2.5400 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF13_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF13_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0510 -0.2097 0.0000 C.ar 1 <1> -0.2980 2 C2_____ 1.7192 0.1702 0.0000 C.ar 1 <1> -0.2110 3 C3_____ 0.7266 -0.7939 0.0000 C.ar 1 <1> -0.0400 4 C4_____ 1.1130 -2.1309 0.0000 C.ar 1 <1> 0.3160 5 C5_____ 2.4196 -2.5483 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 3.3840 -1.5610 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7362 -0.7968 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -1.7329 0.1724 0.0000 C.ar 1 <1> -0.0610 9 C9_____ -3.0549 -0.2416 0.0000 C.ar 1 <1> -0.2250 10 C10____ -3.3924 -1.5950 0.0000 C.ar 1 <1> -0.1490 11 C11____ -2.4058 -2.5598 0.0000 C.ar 1 <1> -0.3390 12 C12____ -1.0980 -2.1436 0.0000 C.ar 1 <1> 0.3620 13 O13____ 0.0142 -2.9573 0.0000 O.3 1 <1> -0.7430 14 Cl14____ 4.3123 1.0035 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 1.2700 1.8616 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 5.0553 -2.0798 0.0000 Cl 1 <1> 0.1850 17 H17____ -3.8482 0.4971 0.0000 H 1 <1> 0.2220 18 Cl18____ -2.8075 -4.2631 0.0000 Cl 1 <1> 0.1860 19 H19____ -4.4329 -1.8991 0.0000 H 1 <1> 0.2430 20 H20____ -1.4886 1.2286 0.0000 H 1 <1> 0.2630 21 H21____ 2.6820 -3.6000 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF13_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:10 2003 @MOLECULE PCDF13_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0547 0.8390 0.0000 C.ar 1 <1> -0.2980 2 C2_____ -1.7243 1.2238 0.0000 C.ar 1 <1> -0.2110 3 C3_____ -0.7281 0.2634 0.0000 C.ar 1 <1> -0.0400 4 C4_____ -1.1095 -1.0751 0.0000 C.ar 1 <1> 0.3160 5 C5_____ -2.4145 -1.4973 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.3827 -0.5136 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7347 0.2660 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7278 1.2389 0.0000 C.ar 1 <1> -0.0610 9 C9_____ 3.0513 0.8297 0.0000 C.ar 1 <1> -0.2250 10 C10____ 3.3939 -0.5224 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.4109 -1.4908 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.1015 -1.0795 0.0000 C.ar 1 <1> 0.3620 13 O13____ -0.0076 -1.8973 0.0000 O.3 1 <1> -0.7430 14 Cl14____ -4.3204 2.0474 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.2813 2.9168 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0520 -1.0387 0.0000 Cl 1 <1> 0.1850 17 H17____ 3.8419 1.5714 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.8189 -3.1926 0.0000 Cl 1 <1> 0.1860 19 H19____ 4.4355 -0.8226 0.0000 H 1 <1> 0.2430 20 H20____ 1.4796 2.2941 0.0000 H 1 <1> 0.2630 21 H21____ -2.6731 -2.5500 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF13_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:10 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF13_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0747 -0.2210 0.0000 C.ar 1 <1> -0.2980 2 C2_____ -1.7443 0.1638 0.0000 C.ar 1 <1> -0.2110 3 C3_____ -0.7481 -0.7966 0.0000 C.ar 1 <1> -0.0400 4 C4_____ -1.1295 -2.1351 0.0000 C.ar 1 <1> 0.3160 5 C5_____ -2.4345 -2.5573 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.4027 -1.5736 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7147 -0.7940 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7078 0.1789 0.0000 C.ar 1 <1> -0.0610 9 C9_____ 3.0313 -0.2303 0.0000 C.ar 1 <1> -0.2250 10 C10____ 3.3739 -1.5824 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.3909 -2.5508 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.0815 -2.1395 0.0000 C.ar 1 <1> 0.3620 13 O13____ -0.0276 -2.9573 0.0000 O.3 1 <1> -0.7430 14 Cl14____ -4.3404 0.9874 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.3013 1.8568 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0720 -2.0987 0.0000 Cl 1 <1> 0.1850 17 H17____ 3.8219 0.5114 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.7989 -4.2526 0.0000 Cl 1 <1> 0.1860 19 H19____ 4.4155 -1.8826 0.0000 H 1 <1> 0.2430 20 H20____ 1.4596 1.2341 0.0000 H 1 <1> 0.2630 21 H21____ -2.6931 -3.6100 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF13_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF13_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0747 0.8390 0.0000 C.ar 1 <1> -0.2980 2 C2_____ -1.7443 1.2238 0.0000 C.ar 1 <1> -0.2110 3 C3_____ -0.7481 0.2634 0.0000 C.ar 1 <1> -0.0400 4 C4_____ -1.1295 -1.0751 0.0000 C.ar 1 <1> 0.3160 5 C5_____ -2.4345 -1.4973 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.4027 -0.5136 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7147 0.2660 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7078 1.2389 0.0000 C.ar 1 <1> -0.0610 9 C9_____ 3.0313 0.8297 0.0000 C.ar 1 <1> -0.2250 10 C10____ 3.3739 -0.5224 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.3909 -1.4908 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.0815 -1.0795 0.0000 C.ar 1 <1> 0.3620 13 O13____ -0.0276 -1.8973 0.0000 O.3 1 <1> -0.7430 14 Cl14____ -4.3404 2.0474 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.3013 2.9168 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0720 -1.0387 0.0000 Cl 1 <1> 0.1850 17 H17____ 3.8219 1.5714 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.7989 -3.1926 0.0000 Cl 1 <1> 0.1860 19 H19____ 4.4155 -0.8226 0.0000 H 1 <1> 0.2430 20 H20____ 1.4596 2.2941 0.0000 H 1 <1> 0.2630 21 H21____ -2.6931 -2.5500 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF13_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF13_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0547 -0.2210 0.0000 C.ar 1 <1> -0.2980 2 C2_____ -1.7243 0.1638 0.0000 C.ar 1 <1> -0.2110 3 C3_____ -0.7281 -0.7966 0.0000 C.ar 1 <1> -0.0400 4 C4_____ -1.1095 -2.1351 0.0000 C.ar 1 <1> 0.3160 5 C5_____ -2.4145 -2.5573 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.3827 -1.5736 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7347 -0.7940 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7278 0.1789 0.0000 C.ar 1 <1> -0.0610 9 C9_____ 3.0513 -0.2303 0.0000 C.ar 1 <1> -0.2250 10 C10____ 3.3939 -1.5824 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.4109 -2.5508 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.1015 -2.1395 0.0000 C.ar 1 <1> 0.3620 13 O13____ -0.0076 -2.9573 0.0000 O.3 1 <1> -0.7430 14 Cl14____ -4.3204 0.9874 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.2813 1.8568 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0520 -2.0987 0.0000 Cl 1 <1> 0.1850 17 H17____ 3.8419 0.5114 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.8189 -4.2526 0.0000 Cl 1 <1> 0.1860 19 H19____ 4.4355 -1.8826 0.0000 H 1 <1> 0.2430 20 H20____ 1.4796 1.2341 0.0000 H 1 <1> 0.2630 21 H21____ -2.6731 -3.6100 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF13_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF13_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0516 -1.1112 0.0000 C.ar 1 <1> -0.2980 2 C2_____ -1.7200 -1.4919 0.0000 C.ar 1 <1> -0.2110 3 C3_____ -0.7269 -0.5284 0.0000 C.ar 1 <1> -0.0400 4 C4_____ -1.1125 0.8089 0.0000 C.ar 1 <1> 0.3160 5 C5_____ -2.4188 1.2270 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.3838 0.2403 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7359 -0.5264 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7321 -1.4962 0.0000 C.ar 1 <1> -0.0610 9 C9_____ 3.0543 -1.0829 0.0000 C.ar 1 <1> -0.2250 10 C10____ 3.3926 0.2703 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.4066 1.2357 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.0985 0.8202 0.0000 C.ar 1 <1> 0.3620 13 O13____ -0.0132 1.6346 0.0000 O.3 1 <1> -0.7430 14 Cl14____ -4.3136 -2.3236 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.2718 -3.1835 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0548 0.7601 0.0000 Cl 1 <1> 0.1850 17 H17____ 3.8472 -1.8221 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.8093 2.9387 0.0000 Cl 1 <1> 0.1860 19 H19____ 4.4333 0.5737 0.0000 H 1 <1> 0.2430 20 H20____ 1.4872 -2.5521 0.0000 H 1 <1> 0.2630 21 H21____ -2.6806 2.2789 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF13_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF13_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0716 -2.1712 0.0000 C.ar 1 <1> -0.2980 2 C2_____ -1.7400 -2.5519 0.0000 C.ar 1 <1> -0.2110 3 C3_____ -0.7469 -1.5884 0.0000 C.ar 1 <1> -0.0400 4 C4_____ -1.1325 -0.2511 0.0000 C.ar 1 <1> 0.3160 5 C5_____ -2.4388 0.1670 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.4038 -0.8197 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7159 -1.5864 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7121 -2.5562 0.0000 C.ar 1 <1> -0.0610 9 C9_____ 3.0343 -2.1429 0.0000 C.ar 1 <1> -0.2250 10 C10____ 3.3726 -0.7897 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.3866 0.1757 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.0785 -0.2398 0.0000 C.ar 1 <1> 0.3620 13 O13____ -0.0332 0.5746 0.0000 O.3 1 <1> -0.7430 14 Cl14____ -4.3336 -3.3836 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.2918 -4.2435 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0748 -0.2999 0.0000 Cl 1 <1> 0.1850 17 H17____ 3.8272 -2.8821 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.7893 1.8787 0.0000 Cl 1 <1> 0.1860 19 H19____ 4.4133 -0.4863 0.0000 H 1 <1> 0.2430 20 H20____ 1.4672 -3.6121 0.0000 H 1 <1> 0.2630 21 H21____ -2.7006 1.2189 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF13_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF13_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0716 -1.1112 0.0000 C.ar 1 <1> -0.2980 2 C2_____ -1.7400 -1.4919 0.0000 C.ar 1 <1> -0.2110 3 C3_____ -0.7469 -0.5284 0.0000 C.ar 1 <1> -0.0400 4 C4_____ -1.1325 0.8089 0.0000 C.ar 1 <1> 0.3160 5 C5_____ -2.4388 1.2270 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.4038 0.2403 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7159 -0.5264 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7121 -1.4962 0.0000 C.ar 1 <1> -0.0610 9 C9_____ 3.0343 -1.0829 0.0000 C.ar 1 <1> -0.2250 10 C10____ 3.3726 0.2703 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.3866 1.2357 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.0785 0.8202 0.0000 C.ar 1 <1> 0.3620 13 O13____ -0.0332 1.6346 0.0000 O.3 1 <1> -0.7430 14 Cl14____ -4.3336 -2.3236 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.2918 -3.1835 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0748 0.7601 0.0000 Cl 1 <1> 0.1850 17 H17____ 3.8272 -1.8221 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.7893 2.9387 0.0000 Cl 1 <1> 0.1860 19 H19____ 4.4133 0.5737 0.0000 H 1 <1> 0.2430 20 H20____ 1.4672 -2.5521 0.0000 H 1 <1> 0.2630 21 H21____ -2.7006 2.2789 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF13_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF13_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0516 -2.1712 0.0000 C.ar 1 <1> -0.2980 2 C2_____ -1.7200 -2.5519 0.0000 C.ar 1 <1> -0.2110 3 C3_____ -0.7269 -1.5884 0.0000 C.ar 1 <1> -0.0400 4 C4_____ -1.1125 -0.2511 0.0000 C.ar 1 <1> 0.3160 5 C5_____ -2.4188 0.1670 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.3838 -0.8197 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7359 -1.5864 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7321 -2.5562 0.0000 C.ar 1 <1> -0.0610 9 C9_____ 3.0543 -2.1429 0.0000 C.ar 1 <1> -0.2250 10 C10____ 3.3926 -0.7897 0.0000 C.ar 1 <1> -0.1490 11 C11____ 2.4066 0.1757 0.0000 C.ar 1 <1> -0.3390 12 C12____ 1.0985 -0.2398 0.0000 C.ar 1 <1> 0.3620 13 O13____ -0.0132 0.5746 0.0000 O.3 1 <1> -0.7430 14 Cl14____ -4.3136 -3.3836 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.2718 -4.2435 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0548 -0.2999 0.0000 Cl 1 <1> 0.1850 17 H17____ 3.8472 -2.8821 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.8093 1.8787 0.0000 Cl 1 <1> 0.1860 19 H19____ 4.4333 -0.4863 0.0000 H 1 <1> 0.2430 20 H20____ 1.4872 -3.6121 0.0000 H 1 <1> 0.2630 21 H21____ -2.6806 1.2189 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF13_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF13_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0552 -1.0999 0.0000 C.ar 1 <1> -0.2980 2 C2_____ 1.7250 -1.4855 0.0000 C.ar 1 <1> -0.2110 3 C3_____ 0.7283 -0.5257 0.0000 C.ar 1 <1> -0.0400 4 C4_____ 1.1090 0.8130 0.0000 C.ar 1 <1> 0.3160 5 C5_____ 2.4137 1.2360 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 3.3824 0.2529 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7345 -0.5291 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -1.7270 -1.5026 0.0000 C.ar 1 <1> -0.0610 9 C9_____ -3.0508 -1.0942 0.0000 C.ar 1 <1> -0.2250 10 C10____ -3.3941 0.2577 0.0000 C.ar 1 <1> -0.1490 11 C11____ -2.4117 1.2267 0.0000 C.ar 1 <1> -0.3390 12 C12____ -1.1021 0.8161 0.0000 C.ar 1 <1> 0.3620 13 O13____ 0.0066 1.6346 0.0000 O.3 1 <1> -0.7430 14 Cl14____ 4.3217 -2.3076 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 1.2831 -3.1788 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 5.0515 0.7789 0.0000 Cl 1 <1> 0.1850 17 H17____ -3.8409 -1.8364 0.0000 H 1 <1> 0.2220 18 Cl18____ -2.8208 2.9282 0.0000 Cl 1 <1> 0.1860 19 H19____ -4.4359 0.5572 0.0000 H 1 <1> 0.2430 20 H20____ -1.4782 -2.5577 0.0000 H 1 <1> 0.2630 21 H21____ 2.6716 2.2889 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF13_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF13_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8552 -2.1599 0.0000 C.ar 1 <1> -0.2980 2 C2_____ 0.5250 -2.5455 0.0000 C.ar 1 <1> -0.2110 3 C3_____ -0.4717 -1.5857 0.0000 C.ar 1 <1> -0.0400 4 C4_____ -0.0910 -0.2470 0.0000 C.ar 1 <1> 0.3160 5 C5_____ 1.2137 0.1760 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 2.1824 -0.8071 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -1.9345 -1.5891 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -2.9270 -2.5626 0.0000 C.ar 1 <1> -0.0610 9 C9_____ -4.2508 -2.1542 0.0000 C.ar 1 <1> -0.2250 10 C10____ -4.5941 -0.8023 0.0000 C.ar 1 <1> -0.1490 11 C11____ -3.6117 0.1667 0.0000 C.ar 1 <1> -0.3390 12 C12____ -2.3021 -0.2439 0.0000 C.ar 1 <1> 0.3620 13 O13____ -1.1934 0.5746 0.0000 O.3 1 <1> -0.7430 14 Cl14____ 3.1217 -3.3676 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 0.0831 -4.2388 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 3.8515 -0.2811 0.0000 Cl 1 <1> 0.1850 17 H17____ -5.0409 -2.8964 0.0000 H 1 <1> 0.2220 18 Cl18____ -4.0208 1.8682 0.0000 Cl 1 <1> 0.1860 19 H19____ -5.6359 -0.5028 0.0000 H 1 <1> 0.2430 20 H20____ -2.6782 -3.6177 0.0000 H 1 <1> 0.2630 21 H21____ 1.4716 1.2289 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF13_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF13_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8552 -1.0999 0.0000 C.ar 1 <1> -0.2980 2 C2_____ 0.5250 -1.4855 0.0000 C.ar 1 <1> -0.2110 3 C3_____ -0.4717 -0.5257 0.0000 C.ar 1 <1> -0.0400 4 C4_____ -0.0910 0.8130 0.0000 C.ar 1 <1> 0.3160 5 C5_____ 1.2137 1.2360 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 2.1824 0.2529 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -1.9345 -0.5291 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -2.9270 -1.5026 0.0000 C.ar 1 <1> -0.0610 9 C9_____ -4.2508 -1.0942 0.0000 C.ar 1 <1> -0.2250 10 C10____ -4.5941 0.2577 0.0000 C.ar 1 <1> -0.1490 11 C11____ -3.6117 1.2267 0.0000 C.ar 1 <1> -0.3390 12 C12____ -2.3021 0.8161 0.0000 C.ar 1 <1> 0.3620 13 O13____ -1.1934 1.6346 0.0000 O.3 1 <1> -0.7430 14 Cl14____ 3.1217 -2.3076 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 0.0831 -3.1788 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 3.8515 0.7789 0.0000 Cl 1 <1> 0.1850 17 H17____ -5.0409 -1.8364 0.0000 H 1 <1> 0.2220 18 Cl18____ -4.0208 2.9282 0.0000 Cl 1 <1> 0.1860 19 H19____ -5.6359 0.5572 0.0000 H 1 <1> 0.2430 20 H20____ -2.6782 -2.5577 0.0000 H 1 <1> 0.2630 21 H21____ 1.4716 2.2889 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF13_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF13_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0552 -2.1599 0.0000 C.ar 1 <1> -0.2980 2 C2_____ 1.7250 -2.5455 0.0000 C.ar 1 <1> -0.2110 3 C3_____ 0.7283 -1.5857 0.0000 C.ar 1 <1> -0.0400 4 C4_____ 1.1090 -0.2470 0.0000 C.ar 1 <1> 0.3160 5 C5_____ 2.4137 0.1760 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 3.3824 -0.8071 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7345 -1.5891 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -1.7270 -2.5626 0.0000 C.ar 1 <1> -0.0610 9 C9_____ -3.0508 -2.1542 0.0000 C.ar 1 <1> -0.2250 10 C10____ -3.3941 -0.8023 0.0000 C.ar 1 <1> -0.1490 11 C11____ -2.4117 0.1667 0.0000 C.ar 1 <1> -0.3390 12 C12____ -1.1021 -0.2439 0.0000 C.ar 1 <1> 0.3620 13 O13____ 0.0066 0.5746 0.0000 O.3 1 <1> -0.7430 14 Cl14____ 4.3217 -3.3676 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 1.2831 -4.2388 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 5.0515 -0.2811 0.0000 Cl 1 <1> 0.1850 17 H17____ -3.8409 -2.8964 0.0000 H 1 <1> 0.2220 18 Cl18____ -2.8208 1.8682 0.0000 Cl 1 <1> 0.1860 19 H19____ -4.4359 -0.5028 0.0000 H 1 <1> 0.2430 20 H20____ -1.4782 -3.6177 0.0000 H 1 <1> 0.2630 21 H21____ 2.6716 1.2289 0.0000 H 1 <1> 0.2890 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF14_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF14_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0573 0.8506 0.0000 C.ar 1 <1> -0.2990 2 C2_____ 1.7268 1.2352 0.0000 C.ar 1 <1> -0.2100 3 C3_____ 0.7305 0.2753 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.1112 -1.0642 0.0000 C.ar 1 <1> 0.3140 5 C5_____ 2.4164 -1.4855 0.0000 C.ar 1 <1> -0.0870 6 C6_____ 3.3849 -0.5017 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7312 0.2770 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -1.7282 1.2465 0.0000 C.ar 1 <1> -0.0600 9 C9_____ -3.0530 0.8406 0.0000 C.ar 1 <1> -0.1840 10 C10____ -3.3685 -0.5118 0.0000 C.ar 1 <1> -0.3230 11 C11____ -2.4091 -1.5025 0.0000 C.ar 1 <1> -0.1010 12 C12____ -1.1046 -1.0647 0.0000 C.ar 1 <1> 0.2860 13 O13____ 0.0084 -1.8858 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.3229 2.0592 0.0000 Cl 1 <1> 0.2230 15 Cl15____ 1.2825 2.9279 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 5.0541 -1.0274 0.0000 Cl 1 <1> 0.1840 17 Cl17____ -5.0544 -0.9811 0.0000 Cl 1 <1> 0.1200 18 H18____ -3.8496 1.5757 0.0000 H 1 <1> 0.2450 19 H19____ 2.6761 -2.5380 0.0000 H 1 <1> 0.2860 20 H20____ -1.4874 2.3034 0.0000 H 1 <1> 0.2660 21 H21____ -2.6589 -2.5573 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF14_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF14_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0373 -0.2094 0.0000 C.ar 1 <1> -0.2990 2 C2_____ 1.7068 0.1752 0.0000 C.ar 1 <1> -0.2100 3 C3_____ 0.7105 -0.7847 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.0912 -2.1242 0.0000 C.ar 1 <1> 0.3140 5 C5_____ 2.3964 -2.5455 0.0000 C.ar 1 <1> -0.0870 6 C6_____ 3.3649 -1.5617 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7512 -0.7830 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -1.7482 0.1865 0.0000 C.ar 1 <1> -0.0600 9 C9_____ -3.0730 -0.2194 0.0000 C.ar 1 <1> -0.1840 10 C10____ -3.3885 -1.5718 0.0000 C.ar 1 <1> -0.3230 11 C11____ -2.4291 -2.5625 0.0000 C.ar 1 <1> -0.1010 12 C12____ -1.1246 -2.1247 0.0000 C.ar 1 <1> 0.2860 13 O13____ -0.0116 -2.9458 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.3029 0.9992 0.0000 Cl 1 <1> 0.2230 15 Cl15____ 1.2625 1.8679 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 5.0341 -2.0874 0.0000 Cl 1 <1> 0.1840 17 Cl17____ -5.0744 -2.0411 0.0000 Cl 1 <1> 0.1200 18 H18____ -3.8696 0.5157 0.0000 H 1 <1> 0.2450 19 H19____ 2.6561 -3.5980 0.0000 H 1 <1> 0.2860 20 H20____ -1.5074 1.2434 0.0000 H 1 <1> 0.2660 21 H21____ -2.6789 -3.6173 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF14_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF14_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0373 0.8506 0.0000 C.ar 1 <1> -0.2990 2 C2_____ 1.7068 1.2352 0.0000 C.ar 1 <1> -0.2100 3 C3_____ 0.7105 0.2753 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.0912 -1.0642 0.0000 C.ar 1 <1> 0.3140 5 C5_____ 2.3964 -1.4855 0.0000 C.ar 1 <1> -0.0870 6 C6_____ 3.3649 -0.5017 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7512 0.2770 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -1.7482 1.2465 0.0000 C.ar 1 <1> -0.0600 9 C9_____ -3.0730 0.8406 0.0000 C.ar 1 <1> -0.1840 10 C10____ -3.3885 -0.5118 0.0000 C.ar 1 <1> -0.3230 11 C11____ -2.4291 -1.5025 0.0000 C.ar 1 <1> -0.1010 12 C12____ -1.1246 -1.0647 0.0000 C.ar 1 <1> 0.2860 13 O13____ -0.0116 -1.8858 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.3029 2.0592 0.0000 Cl 1 <1> 0.2230 15 Cl15____ 1.2625 2.9279 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 5.0341 -1.0274 0.0000 Cl 1 <1> 0.1840 17 Cl17____ -5.0744 -0.9811 0.0000 Cl 1 <1> 0.1200 18 H18____ -3.8696 1.5757 0.0000 H 1 <1> 0.2450 19 H19____ 2.6561 -2.5380 0.0000 H 1 <1> 0.2860 20 H20____ -1.5074 2.3034 0.0000 H 1 <1> 0.2660 21 H21____ -2.6789 -2.5573 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF14_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF14_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0573 -0.2094 0.0000 C.ar 1 <1> -0.2990 2 C2_____ 1.7268 0.1752 0.0000 C.ar 1 <1> -0.2100 3 C3_____ 0.7305 -0.7847 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.1112 -2.1242 0.0000 C.ar 1 <1> 0.3140 5 C5_____ 2.4164 -2.5455 0.0000 C.ar 1 <1> -0.0870 6 C6_____ 3.3849 -1.5617 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7312 -0.7830 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -1.7282 0.1865 0.0000 C.ar 1 <1> -0.0600 9 C9_____ -3.0530 -0.2194 0.0000 C.ar 1 <1> -0.1840 10 C10____ -3.3685 -1.5718 0.0000 C.ar 1 <1> -0.3230 11 C11____ -2.4091 -2.5625 0.0000 C.ar 1 <1> -0.1010 12 C12____ -1.1046 -2.1247 0.0000 C.ar 1 <1> 0.2860 13 O13____ 0.0084 -2.9458 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.3229 0.9992 0.0000 Cl 1 <1> 0.2230 15 Cl15____ 1.2825 1.8679 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 5.0541 -2.0874 0.0000 Cl 1 <1> 0.1840 17 Cl17____ -5.0544 -2.0411 0.0000 Cl 1 <1> 0.1200 18 H18____ -3.8496 0.5157 0.0000 H 1 <1> 0.2450 19 H19____ 2.6761 -3.5980 0.0000 H 1 <1> 0.2860 20 H20____ -1.4874 1.2434 0.0000 H 1 <1> 0.2660 21 H21____ -2.6589 -3.6173 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF14_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF14_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0541 0.8515 0.0000 C.ar 1 <1> -0.2990 2 C2_____ -1.7234 1.2358 0.0000 C.ar 1 <1> -0.2100 3 C3_____ -0.7274 0.2755 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1085 -1.0638 0.0000 C.ar 1 <1> 0.3140 5 C5_____ -2.4139 -1.4848 0.0000 C.ar 1 <1> -0.0870 6 C6_____ -3.3821 -0.5006 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7342 0.2768 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 1.7316 1.2459 0.0000 C.ar 1 <1> -0.0600 9 C9_____ 3.0562 0.8396 0.0000 C.ar 1 <1> -0.1840 10 C10____ 3.3714 -0.5129 0.0000 C.ar 1 <1> -0.3230 11 C11____ 2.4116 -1.5033 0.0000 C.ar 1 <1> -0.1010 12 C12____ 1.1072 -1.0650 0.0000 C.ar 1 <1> 0.2860 13 O13____ -0.0060 -1.8858 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.3192 2.0606 0.0000 Cl 1 <1> 0.2230 15 Cl15____ -1.2785 2.9283 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0514 -1.0258 0.0000 Cl 1 <1> 0.1840 17 Cl17____ 5.0571 -0.9828 0.0000 Cl 1 <1> 0.1200 18 H18____ 3.8531 1.5745 0.0000 H 1 <1> 0.2450 19 H19____ -2.6740 -2.5371 0.0000 H 1 <1> 0.2860 20 H20____ 1.4911 2.3029 0.0000 H 1 <1> 0.2660 21 H21____ 2.6611 -2.5582 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF14_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF14_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0741 -0.2085 0.0000 C.ar 1 <1> -0.2990 2 C2_____ -1.7434 0.1758 0.0000 C.ar 1 <1> -0.2100 3 C3_____ -0.7474 -0.7845 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1285 -2.1238 0.0000 C.ar 1 <1> 0.3140 5 C5_____ -2.4339 -2.5448 0.0000 C.ar 1 <1> -0.0870 6 C6_____ -3.4021 -1.5606 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7142 -0.7832 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 1.7116 0.1859 0.0000 C.ar 1 <1> -0.0600 9 C9_____ 3.0362 -0.2204 0.0000 C.ar 1 <1> -0.1840 10 C10____ 3.3514 -1.5729 0.0000 C.ar 1 <1> -0.3230 11 C11____ 2.3916 -2.5633 0.0000 C.ar 1 <1> -0.1010 12 C12____ 1.0872 -2.1250 0.0000 C.ar 1 <1> 0.2860 13 O13____ -0.0260 -2.9458 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.3392 1.0006 0.0000 Cl 1 <1> 0.2230 15 Cl15____ -1.2985 1.8683 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0714 -2.0858 0.0000 Cl 1 <1> 0.1840 17 Cl17____ 5.0371 -2.0428 0.0000 Cl 1 <1> 0.1200 18 H18____ 3.8331 0.5145 0.0000 H 1 <1> 0.2450 19 H19____ -2.6940 -3.5971 0.0000 H 1 <1> 0.2860 20 H20____ 1.4711 1.2429 0.0000 H 1 <1> 0.2660 21 H21____ 2.6411 -3.6182 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF14_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF14_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0741 0.8515 0.0000 C.ar 1 <1> -0.2990 2 C2_____ -1.7434 1.2358 0.0000 C.ar 1 <1> -0.2100 3 C3_____ -0.7474 0.2755 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1285 -1.0638 0.0000 C.ar 1 <1> 0.3140 5 C5_____ -2.4339 -1.4848 0.0000 C.ar 1 <1> -0.0870 6 C6_____ -3.4021 -0.5006 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7142 0.2768 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 1.7116 1.2459 0.0000 C.ar 1 <1> -0.0600 9 C9_____ 3.0362 0.8396 0.0000 C.ar 1 <1> -0.1840 10 C10____ 3.3514 -0.5129 0.0000 C.ar 1 <1> -0.3230 11 C11____ 2.3916 -1.5033 0.0000 C.ar 1 <1> -0.1010 12 C12____ 1.0872 -1.0650 0.0000 C.ar 1 <1> 0.2860 13 O13____ -0.0260 -1.8858 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.3392 2.0606 0.0000 Cl 1 <1> 0.2230 15 Cl15____ -1.2985 2.9283 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0714 -1.0258 0.0000 Cl 1 <1> 0.1840 17 Cl17____ 5.0371 -0.9828 0.0000 Cl 1 <1> 0.1200 18 H18____ 3.8331 1.5745 0.0000 H 1 <1> 0.2450 19 H19____ -2.6940 -2.5371 0.0000 H 1 <1> 0.2860 20 H20____ 1.4711 2.3029 0.0000 H 1 <1> 0.2660 21 H21____ 2.6411 -2.5582 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF14_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF14_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0541 -0.2085 0.0000 C.ar 1 <1> -0.2990 2 C2_____ -1.7234 0.1758 0.0000 C.ar 1 <1> -0.2100 3 C3_____ -0.7274 -0.7845 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1085 -2.1238 0.0000 C.ar 1 <1> 0.3140 5 C5_____ -2.4139 -2.5448 0.0000 C.ar 1 <1> -0.0870 6 C6_____ -3.3821 -1.5606 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7342 -0.7832 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 1.7316 0.1859 0.0000 C.ar 1 <1> -0.0600 9 C9_____ 3.0562 -0.2204 0.0000 C.ar 1 <1> -0.1840 10 C10____ 3.3714 -1.5729 0.0000 C.ar 1 <1> -0.3230 11 C11____ 2.4116 -2.5633 0.0000 C.ar 1 <1> -0.1010 12 C12____ 1.1072 -2.1250 0.0000 C.ar 1 <1> 0.2860 13 O13____ -0.0060 -2.9458 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.3192 1.0006 0.0000 Cl 1 <1> 0.2230 15 Cl15____ -1.2785 1.8683 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0514 -2.0858 0.0000 Cl 1 <1> 0.1840 17 Cl17____ 5.0571 -2.0428 0.0000 Cl 1 <1> 0.1200 18 H18____ 3.8531 0.5145 0.0000 H 1 <1> 0.2450 19 H19____ -2.6740 -3.5971 0.0000 H 1 <1> 0.2860 20 H20____ 1.4911 1.2429 0.0000 H 1 <1> 0.2660 21 H21____ 2.6611 -3.6182 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF14_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF14_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0558 -1.0991 0.0000 C.ar 1 <1> -0.2990 2 C2_____ -1.7258 -1.4858 0.0000 C.ar 1 <1> -0.2100 3 C3_____ -0.7281 -0.5274 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1068 0.8127 0.0000 C.ar 1 <1> 0.3140 5 C5_____ -2.4114 1.2360 0.0000 C.ar 1 <1> -0.0870 6 C6_____ -3.3814 0.2536 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7335 -0.5312 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 1.7291 -1.5022 0.0000 C.ar 1 <1> -0.0600 9 C9_____ 3.0545 -1.0983 0.0000 C.ar 1 <1> -0.1840 10 C10____ 3.3721 0.2536 0.0000 C.ar 1 <1> -0.3230 11 C11____ 2.4141 1.2457 0.0000 C.ar 1 <1> -0.1010 12 C12____ 1.1089 0.8098 0.0000 C.ar 1 <1> 0.2860 13 O13____ -0.0028 1.6326 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.3232 -2.3059 0.0000 Cl 1 <1> 0.2230 15 Cl15____ -1.2841 -3.1791 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0498 0.7818 0.0000 Cl 1 <1> 0.1840 17 Cl17____ 5.0587 0.7204 0.0000 Cl 1 <1> 0.1200 18 H18____ 3.8500 -1.8346 0.0000 H 1 <1> 0.2450 19 H19____ -2.6696 2.2888 0.0000 H 1 <1> 0.2860 20 H20____ 1.4867 -2.5588 0.0000 H 1 <1> 0.2660 21 H21____ 2.6655 2.3002 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF14_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF14_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0758 -0.9491 0.0000 C.ar 1 <1> -0.2990 2 C2_____ -1.7458 -1.3358 0.0000 C.ar 1 <1> -0.2100 3 C3_____ -0.7481 -0.3774 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1268 0.9627 0.0000 C.ar 1 <1> 0.3140 5 C5_____ -2.4314 1.3860 0.0000 C.ar 1 <1> -0.0870 6 C6_____ -3.4014 0.4036 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7135 -0.3812 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 1.7091 -1.3522 0.0000 C.ar 1 <1> -0.0600 9 C9_____ 3.0345 -0.9483 0.0000 C.ar 1 <1> -0.1840 10 C10____ 3.3521 0.4036 0.0000 C.ar 1 <1> -0.3230 11 C11____ 2.3941 1.3957 0.0000 C.ar 1 <1> -0.1010 12 C12____ 1.0889 0.9598 0.0000 C.ar 1 <1> 0.2860 13 O13____ -0.0228 1.7826 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.3432 -2.1559 0.0000 Cl 1 <1> 0.2230 15 Cl15____ -1.3041 -3.0291 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0698 0.9318 0.0000 Cl 1 <1> 0.1840 17 Cl17____ 5.0387 0.8704 0.0000 Cl 1 <1> 0.1200 18 H18____ 3.8300 -1.6846 0.0000 H 1 <1> 0.2450 19 H19____ -2.6896 2.4388 0.0000 H 1 <1> 0.2860 20 H20____ 1.4667 -2.4088 0.0000 H 1 <1> 0.2660 21 H21____ 2.6455 2.4502 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF14_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF14_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0758 -1.0991 0.0000 C.ar 1 <1> -0.2990 2 C2_____ -1.7458 -1.4858 0.0000 C.ar 1 <1> -0.2100 3 C3_____ -0.7481 -0.5274 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1268 0.8127 0.0000 C.ar 1 <1> 0.3140 5 C5_____ -2.4314 1.2360 0.0000 C.ar 1 <1> -0.0870 6 C6_____ -3.4014 0.2536 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7135 -0.5312 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 1.7091 -1.5022 0.0000 C.ar 1 <1> -0.0600 9 C9_____ 3.0345 -1.0983 0.0000 C.ar 1 <1> -0.1840 10 C10____ 3.3521 0.2536 0.0000 C.ar 1 <1> -0.3230 11 C11____ 2.3941 1.2457 0.0000 C.ar 1 <1> -0.1010 12 C12____ 1.0889 0.8098 0.0000 C.ar 1 <1> 0.2860 13 O13____ -0.0228 1.6326 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.3432 -2.3059 0.0000 Cl 1 <1> 0.2230 15 Cl15____ -1.3041 -3.1791 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0698 0.7818 0.0000 Cl 1 <1> 0.1840 17 Cl17____ 5.0387 0.7204 0.0000 Cl 1 <1> 0.1200 18 H18____ 3.8300 -1.8346 0.0000 H 1 <1> 0.2450 19 H19____ -2.6896 2.2888 0.0000 H 1 <1> 0.2860 20 H20____ 1.4667 -2.5588 0.0000 H 1 <1> 0.2660 21 H21____ 2.6455 2.3002 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF14_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:11 2003 @MOLECULE PCDF14_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0558 -0.9491 0.0000 C.ar 1 <1> -0.2990 2 C2_____ -1.7258 -1.3358 0.0000 C.ar 1 <1> -0.2100 3 C3_____ -0.7281 -0.3774 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1068 0.9627 0.0000 C.ar 1 <1> 0.3140 5 C5_____ -2.4114 1.3860 0.0000 C.ar 1 <1> -0.0870 6 C6_____ -3.3814 0.4036 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7335 -0.3812 0.0000 C.ar 1 <1> -0.0720 8 C8_____ 1.7291 -1.3522 0.0000 C.ar 1 <1> -0.0600 9 C9_____ 3.0545 -0.9483 0.0000 C.ar 1 <1> -0.1840 10 C10____ 3.3721 0.4036 0.0000 C.ar 1 <1> -0.3230 11 C11____ 2.4141 1.3957 0.0000 C.ar 1 <1> -0.1010 12 C12____ 1.1089 0.9598 0.0000 C.ar 1 <1> 0.2860 13 O13____ -0.0028 1.7826 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.3232 -2.1559 0.0000 Cl 1 <1> 0.2230 15 Cl15____ -1.2841 -3.0291 0.0000 Cl 1 <1> 0.2200 16 Cl16____ -5.0498 0.9318 0.0000 Cl 1 <1> 0.1840 17 Cl17____ 5.0587 0.8704 0.0000 Cl 1 <1> 0.1200 18 H18____ 3.8500 -1.6846 0.0000 H 1 <1> 0.2450 19 H19____ -2.6696 2.4388 0.0000 H 1 <1> 0.2860 20 H20____ 1.4867 -2.4088 0.0000 H 1 <1> 0.2660 21 H21____ 2.6655 2.4502 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF14_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:11 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF14_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0585 -1.1001 0.0000 C.ar 1 <1> -0.2990 2 C2_____ 1.7284 -1.4864 0.0000 C.ar 1 <1> -0.2100 3 C3_____ 0.7310 -0.5276 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.1101 0.8123 0.0000 C.ar 1 <1> 0.3140 5 C5_____ 2.4148 1.2352 0.0000 C.ar 1 <1> -0.0870 6 C6_____ 3.3845 0.2525 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7307 -0.5310 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -1.7266 -1.5017 0.0000 C.ar 1 <1> -0.0600 9 C9_____ -3.0518 -1.0973 0.0000 C.ar 1 <1> -0.1840 10 C10____ -3.3690 0.2547 0.0000 C.ar 1 <1> -0.3230 11 C11____ -2.4107 1.2465 0.0000 C.ar 1 <1> -0.1010 12 C12____ -1.1057 0.8102 0.0000 C.ar 1 <1> 0.2860 13 O13____ 0.0063 1.6326 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.3254 -2.3073 0.0000 Cl 1 <1> 0.2230 15 Cl15____ 1.2861 -3.1795 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 5.0530 0.7802 0.0000 Cl 1 <1> 0.1840 17 Cl17____ -5.0554 0.7220 0.0000 Cl 1 <1> 0.1200 18 H18____ -3.8476 -1.8334 0.0000 H 1 <1> 0.2450 19 H19____ 2.6733 2.2879 0.0000 H 1 <1> 0.2860 20 H20____ -1.4845 -2.5583 0.0000 H 1 <1> 0.2660 21 H21____ -2.6618 2.3010 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF14_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF14_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0385 -0.9501 0.0000 C.ar 1 <1> -0.2990 2 C2_____ 1.7084 -1.3364 0.0000 C.ar 1 <1> -0.2100 3 C3_____ 0.7110 -0.3776 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.0901 0.9623 0.0000 C.ar 1 <1> 0.3140 5 C5_____ 2.3948 1.3852 0.0000 C.ar 1 <1> -0.0870 6 C6_____ 3.3645 0.4025 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7507 -0.3810 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -1.7466 -1.3517 0.0000 C.ar 1 <1> -0.0600 9 C9_____ -3.0718 -0.9473 0.0000 C.ar 1 <1> -0.1840 10 C10____ -3.3890 0.4047 0.0000 C.ar 1 <1> -0.3230 11 C11____ -2.4307 1.3965 0.0000 C.ar 1 <1> -0.1010 12 C12____ -1.1257 0.9602 0.0000 C.ar 1 <1> 0.2860 13 O13____ -0.0137 1.7826 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.3054 -2.1573 0.0000 Cl 1 <1> 0.2230 15 Cl15____ 1.2661 -3.0295 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 5.0330 0.9302 0.0000 Cl 1 <1> 0.1840 17 Cl17____ -5.0754 0.8720 0.0000 Cl 1 <1> 0.1200 18 H18____ -3.8676 -1.6834 0.0000 H 1 <1> 0.2450 19 H19____ 2.6533 2.4379 0.0000 H 1 <1> 0.2860 20 H20____ -1.5045 -2.4083 0.0000 H 1 <1> 0.2660 21 H21____ -2.6818 2.4510 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF14_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF14_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0385 -1.1001 0.0000 C.ar 1 <1> -0.2990 2 C2_____ 1.7084 -1.4864 0.0000 C.ar 1 <1> -0.2100 3 C3_____ 0.7110 -0.5276 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.0901 0.8123 0.0000 C.ar 1 <1> 0.3140 5 C5_____ 2.3948 1.2352 0.0000 C.ar 1 <1> -0.0870 6 C6_____ 3.3645 0.2525 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7507 -0.5310 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -1.7466 -1.5017 0.0000 C.ar 1 <1> -0.0600 9 C9_____ -3.0718 -1.0973 0.0000 C.ar 1 <1> -0.1840 10 C10____ -3.3890 0.2547 0.0000 C.ar 1 <1> -0.3230 11 C11____ -2.4307 1.2465 0.0000 C.ar 1 <1> -0.1010 12 C12____ -1.1257 0.8102 0.0000 C.ar 1 <1> 0.2860 13 O13____ -0.0137 1.6326 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.3054 -2.3073 0.0000 Cl 1 <1> 0.2230 15 Cl15____ 1.2661 -3.1795 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 5.0330 0.7802 0.0000 Cl 1 <1> 0.1840 17 Cl17____ -5.0754 0.7220 0.0000 Cl 1 <1> 0.1200 18 H18____ -3.8676 -1.8334 0.0000 H 1 <1> 0.2450 19 H19____ 2.6533 2.2879 0.0000 H 1 <1> 0.2860 20 H20____ -1.5045 -2.5583 0.0000 H 1 <1> 0.2660 21 H21____ -2.6818 2.3010 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF14_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF14_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0585 -0.9501 0.0000 C.ar 1 <1> -0.2990 2 C2_____ 1.7284 -1.3364 0.0000 C.ar 1 <1> -0.2100 3 C3_____ 0.7310 -0.3776 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.1101 0.9623 0.0000 C.ar 1 <1> 0.3140 5 C5_____ 2.4148 1.3852 0.0000 C.ar 1 <1> -0.0870 6 C6_____ 3.3845 0.4025 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7307 -0.3810 0.0000 C.ar 1 <1> -0.0720 8 C8_____ -1.7266 -1.3517 0.0000 C.ar 1 <1> -0.0600 9 C9_____ -3.0518 -0.9473 0.0000 C.ar 1 <1> -0.1840 10 C10____ -3.3690 0.4047 0.0000 C.ar 1 <1> -0.3230 11 C11____ -2.4107 1.3965 0.0000 C.ar 1 <1> -0.1010 12 C12____ -1.1057 0.9602 0.0000 C.ar 1 <1> 0.2860 13 O13____ 0.0063 1.7826 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.3254 -2.1573 0.0000 Cl 1 <1> 0.2230 15 Cl15____ 1.2861 -3.0295 0.0000 Cl 1 <1> 0.2200 16 Cl16____ 5.0530 0.9302 0.0000 Cl 1 <1> 0.1840 17 Cl17____ -5.0554 0.8720 0.0000 Cl 1 <1> 0.1200 18 H18____ -3.8476 -1.6834 0.0000 H 1 <1> 0.2450 19 H19____ 2.6733 2.4379 0.0000 H 1 <1> 0.2860 20 H20____ -1.4845 -2.4083 0.0000 H 1 <1> 0.2660 21 H21____ -2.6618 2.4510 0.0000 H 1 <1> 0.2780 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF15_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0322 0.8110 0.0000 C.ar 1 <1> -0.3580 2 C2_____ -1.7212 1.2349 0.0000 C.ar 1 <1> -0.0080 3 C3_____ -0.7323 0.2561 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.1086 -1.0837 0.0000 C.ar 1 <1> 0.2930 5 C5_____ -2.4158 -1.5124 0.0000 C.ar 1 <1> -0.1510 6 C6_____ -3.3932 -0.5308 0.0000 C.ar 1 <1> -0.1460 7 C7_____ 0.7297 0.2566 0.0000 C.ar 1 <1> -0.0220 8 C8_____ 1.7197 1.2265 0.0000 C.ar 1 <1> -0.2040 9 C9_____ 3.0412 0.8291 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3910 -0.5157 0.0000 C.ar 1 <1> -0.1020 11 C11____ 2.4158 -1.4888 0.0000 C.ar 1 <1> -0.3300 12 C12____ 1.1039 -1.0872 0.0000 C.ar 1 <1> 0.3880 13 O13____ 0.0053 -1.9045 0.0000 O.3 1 <1> -0.7430 14 H14____ -1.4829 2.2924 0.0000 H 1 <1> 0.2880 15 H15____ -2.6617 -2.5682 0.0000 H 1 <1> 0.2600 16 H16____ -4.4422 -0.8042 0.0000 H 1 <1> 0.2490 17 H17____ 4.4381 -0.7960 0.0000 H 1 <1> 0.2740 18 Cl18____ 1.2800 2.9203 0.0000 Cl 1 <1> 0.2270 19 Cl19____ 4.3460 1.9953 0.0000 Cl 1 <1> 0.1810 20 Cl20____ 2.8439 -3.1857 0.0000 Cl 1 <1> 0.2130 21 Cl21____ -4.3025 2.0148 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF15_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8322 -0.2490 0.0000 C.ar 1 <1> -0.3580 2 C2_____ -2.5212 0.1749 0.0000 C.ar 1 <1> -0.0080 3 C3_____ -1.5323 -0.8039 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.9086 -2.1437 0.0000 C.ar 1 <1> 0.2930 5 C5_____ -3.2158 -2.5724 0.0000 C.ar 1 <1> -0.1510 6 C6_____ -4.1932 -1.5908 0.0000 C.ar 1 <1> -0.1460 7 C7_____ -0.0703 -0.8034 0.0000 C.ar 1 <1> -0.0220 8 C8_____ 0.9197 0.1665 0.0000 C.ar 1 <1> -0.2040 9 C9_____ 2.2412 -0.2309 0.0000 C.ar 1 <1> -0.3310 10 C10____ 2.5910 -1.5757 0.0000 C.ar 1 <1> -0.1020 11 C11____ 1.6158 -2.5488 0.0000 C.ar 1 <1> -0.3300 12 C12____ 0.3039 -2.1472 0.0000 C.ar 1 <1> 0.3880 13 O13____ -0.7947 -2.9645 0.0000 O.3 1 <1> -0.7430 14 H14____ -2.2829 1.2324 0.0000 H 1 <1> 0.2880 15 H15____ -3.4617 -3.6282 0.0000 H 1 <1> 0.2600 16 H16____ -5.2422 -1.8642 0.0000 H 1 <1> 0.2490 17 H17____ 3.6381 -1.8560 0.0000 H 1 <1> 0.2740 18 Cl18____ 0.4800 1.8603 0.0000 Cl 1 <1> 0.2270 19 Cl19____ 3.5460 0.9353 0.0000 Cl 1 <1> 0.1810 20 Cl20____ 2.0439 -4.2457 0.0000 Cl 1 <1> 0.2130 21 Cl21____ -5.1025 0.9548 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF15_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8322 0.8110 0.0000 C.ar 1 <1> -0.3580 2 C2_____ -2.5212 1.2349 0.0000 C.ar 1 <1> -0.0080 3 C3_____ -1.5323 0.2561 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.9086 -1.0837 0.0000 C.ar 1 <1> 0.2930 5 C5_____ -3.2158 -1.5124 0.0000 C.ar 1 <1> -0.1510 6 C6_____ -4.1932 -0.5308 0.0000 C.ar 1 <1> -0.1460 7 C7_____ -0.0703 0.2566 0.0000 C.ar 1 <1> -0.0220 8 C8_____ 0.9197 1.2265 0.0000 C.ar 1 <1> -0.2040 9 C9_____ 2.2412 0.8291 0.0000 C.ar 1 <1> -0.3310 10 C10____ 2.5910 -0.5157 0.0000 C.ar 1 <1> -0.1020 11 C11____ 1.6158 -1.4888 0.0000 C.ar 1 <1> -0.3300 12 C12____ 0.3039 -1.0872 0.0000 C.ar 1 <1> 0.3880 13 O13____ -0.7947 -1.9045 0.0000 O.3 1 <1> -0.7430 14 H14____ -2.2829 2.2924 0.0000 H 1 <1> 0.2880 15 H15____ -3.4617 -2.5682 0.0000 H 1 <1> 0.2600 16 H16____ -5.2422 -0.8042 0.0000 H 1 <1> 0.2490 17 H17____ 3.6381 -0.7960 0.0000 H 1 <1> 0.2740 18 Cl18____ 0.4800 2.9203 0.0000 Cl 1 <1> 0.2270 19 Cl19____ 3.5460 1.9953 0.0000 Cl 1 <1> 0.1810 20 Cl20____ 2.0439 -3.1857 0.0000 Cl 1 <1> 0.2130 21 Cl21____ -5.1025 2.0148 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF15_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0322 -0.2490 0.0000 C.ar 1 <1> -0.3580 2 C2_____ -1.7212 0.1749 0.0000 C.ar 1 <1> -0.0080 3 C3_____ -0.7323 -0.8039 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.1086 -2.1437 0.0000 C.ar 1 <1> 0.2930 5 C5_____ -2.4158 -2.5724 0.0000 C.ar 1 <1> -0.1510 6 C6_____ -3.3932 -1.5908 0.0000 C.ar 1 <1> -0.1460 7 C7_____ 0.7297 -0.8034 0.0000 C.ar 1 <1> -0.0220 8 C8_____ 1.7197 0.1665 0.0000 C.ar 1 <1> -0.2040 9 C9_____ 3.0412 -0.2309 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3910 -1.5757 0.0000 C.ar 1 <1> -0.1020 11 C11____ 2.4158 -2.5488 0.0000 C.ar 1 <1> -0.3300 12 C12____ 1.1039 -2.1472 0.0000 C.ar 1 <1> 0.3880 13 O13____ 0.0053 -2.9645 0.0000 O.3 1 <1> -0.7430 14 H14____ -1.4829 1.2324 0.0000 H 1 <1> 0.2880 15 H15____ -2.6617 -3.6282 0.0000 H 1 <1> 0.2600 16 H16____ -4.4422 -1.8642 0.0000 H 1 <1> 0.2490 17 H17____ 4.4381 -1.8560 0.0000 H 1 <1> 0.2740 18 Cl18____ 1.2800 1.8603 0.0000 Cl 1 <1> 0.2270 19 Cl19____ 4.3460 0.9353 0.0000 Cl 1 <1> 0.1810 20 Cl20____ 2.8439 -4.2457 0.0000 Cl 1 <1> 0.2130 21 Cl21____ -4.3025 0.9548 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF15_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0314 0.8115 0.0000 C.ar 1 <1> -0.3580 2 C2_____ 1.7203 1.2352 0.0000 C.ar 1 <1> -0.0080 3 C3_____ 0.7316 0.2562 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 1.1080 -1.0835 0.0000 C.ar 1 <1> 0.2930 5 C5_____ 2.4153 -1.5121 0.0000 C.ar 1 <1> -0.1510 6 C6_____ 3.3925 -0.5303 0.0000 C.ar 1 <1> -0.1460 7 C7_____ -0.7305 0.2565 0.0000 C.ar 1 <1> -0.0220 8 C8_____ -1.7206 1.2262 0.0000 C.ar 1 <1> -0.2040 9 C9_____ -3.0420 0.8286 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3917 -0.5162 0.0000 C.ar 1 <1> -0.1020 11 C11____ -2.4164 -1.4892 0.0000 C.ar 1 <1> -0.3300 12 C12____ -1.1045 -1.0873 0.0000 C.ar 1 <1> 0.3880 13 O13____ -0.0058 -1.9045 0.0000 O.3 1 <1> -0.7430 14 H14____ 1.4818 2.2926 0.0000 H 1 <1> 0.2880 15 H15____ 2.6613 -2.5678 0.0000 H 1 <1> 0.2600 16 H16____ 4.4415 -0.8035 0.0000 H 1 <1> 0.2490 17 H17____ -4.4387 -0.7967 0.0000 H 1 <1> 0.2740 18 Cl18____ -1.2811 2.9201 0.0000 Cl 1 <1> 0.2270 19 Cl19____ -4.3470 1.9946 0.0000 Cl 1 <1> 0.1810 20 Cl20____ -2.8442 -3.1861 0.0000 Cl 1 <1> 0.2130 21 Cl21____ 4.3014 2.0154 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF15_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2814 -0.2485 0.0000 C.ar 1 <1> -0.3580 2 C2_____ 0.9703 0.1752 0.0000 C.ar 1 <1> -0.0080 3 C3_____ -0.0184 -0.8038 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 0.3580 -2.1435 0.0000 C.ar 1 <1> 0.2930 5 C5_____ 1.6653 -2.5721 0.0000 C.ar 1 <1> -0.1510 6 C6_____ 2.6425 -1.5903 0.0000 C.ar 1 <1> -0.1460 7 C7_____ -1.4805 -0.8035 0.0000 C.ar 1 <1> -0.0220 8 C8_____ -2.4706 0.1662 0.0000 C.ar 1 <1> -0.2040 9 C9_____ -3.7920 -0.2314 0.0000 C.ar 1 <1> -0.3310 10 C10____ -4.1417 -1.5762 0.0000 C.ar 1 <1> -0.1020 11 C11____ -3.1664 -2.5492 0.0000 C.ar 1 <1> -0.3300 12 C12____ -1.8545 -2.1473 0.0000 C.ar 1 <1> 0.3880 13 O13____ -0.7558 -2.9645 0.0000 O.3 1 <1> -0.7430 14 H14____ 0.7318 1.2326 0.0000 H 1 <1> 0.2880 15 H15____ 1.9113 -3.6278 0.0000 H 1 <1> 0.2600 16 H16____ 3.6915 -1.8635 0.0000 H 1 <1> 0.2490 17 H17____ -5.1887 -1.8567 0.0000 H 1 <1> 0.2740 18 Cl18____ -2.0311 1.8601 0.0000 Cl 1 <1> 0.2270 19 Cl19____ -5.0970 0.9346 0.0000 Cl 1 <1> 0.1810 20 Cl20____ -3.5942 -4.2461 0.0000 Cl 1 <1> 0.2130 21 Cl21____ 3.5514 0.9554 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF15_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2814 0.8115 0.0000 C.ar 1 <1> -0.3580 2 C2_____ 0.9703 1.2352 0.0000 C.ar 1 <1> -0.0080 3 C3_____ -0.0184 0.2562 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 0.3580 -1.0835 0.0000 C.ar 1 <1> 0.2930 5 C5_____ 1.6653 -1.5121 0.0000 C.ar 1 <1> -0.1510 6 C6_____ 2.6425 -0.5303 0.0000 C.ar 1 <1> -0.1460 7 C7_____ -1.4805 0.2565 0.0000 C.ar 1 <1> -0.0220 8 C8_____ -2.4706 1.2262 0.0000 C.ar 1 <1> -0.2040 9 C9_____ -3.7920 0.8286 0.0000 C.ar 1 <1> -0.3310 10 C10____ -4.1417 -0.5162 0.0000 C.ar 1 <1> -0.1020 11 C11____ -3.1664 -1.4892 0.0000 C.ar 1 <1> -0.3300 12 C12____ -1.8545 -1.0873 0.0000 C.ar 1 <1> 0.3880 13 O13____ -0.7558 -1.9045 0.0000 O.3 1 <1> -0.7430 14 H14____ 0.7318 2.2926 0.0000 H 1 <1> 0.2880 15 H15____ 1.9113 -2.5678 0.0000 H 1 <1> 0.2600 16 H16____ 3.6915 -0.8035 0.0000 H 1 <1> 0.2490 17 H17____ -5.1887 -0.7967 0.0000 H 1 <1> 0.2740 18 Cl18____ -2.0311 2.9201 0.0000 Cl 1 <1> 0.2270 19 Cl19____ -5.0970 1.9946 0.0000 Cl 1 <1> 0.1810 20 Cl20____ -3.5942 -3.1861 0.0000 Cl 1 <1> 0.2130 21 Cl21____ 3.5514 2.0154 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF15_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0314 -0.2485 0.0000 C.ar 1 <1> -0.3580 2 C2_____ 1.7203 0.1752 0.0000 C.ar 1 <1> -0.0080 3 C3_____ 0.7316 -0.8038 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 1.1080 -2.1435 0.0000 C.ar 1 <1> 0.2930 5 C5_____ 2.4153 -2.5721 0.0000 C.ar 1 <1> -0.1510 6 C6_____ 3.3925 -1.5903 0.0000 C.ar 1 <1> -0.1460 7 C7_____ -0.7305 -0.8035 0.0000 C.ar 1 <1> -0.0220 8 C8_____ -1.7206 0.1662 0.0000 C.ar 1 <1> -0.2040 9 C9_____ -3.0420 -0.2314 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3917 -1.5762 0.0000 C.ar 1 <1> -0.1020 11 C11____ -2.4164 -2.5492 0.0000 C.ar 1 <1> -0.3300 12 C12____ -1.1045 -2.1473 0.0000 C.ar 1 <1> 0.3880 13 O13____ -0.0058 -2.9645 0.0000 O.3 1 <1> -0.7430 14 H14____ 1.4818 1.2326 0.0000 H 1 <1> 0.2880 15 H15____ 2.6613 -3.6278 0.0000 H 1 <1> 0.2600 16 H16____ 4.4415 -1.8635 0.0000 H 1 <1> 0.2490 17 H17____ -4.4387 -1.8567 0.0000 H 1 <1> 0.2740 18 Cl18____ -1.2811 1.8601 0.0000 Cl 1 <1> 0.2270 19 Cl19____ -4.3470 0.9346 0.0000 Cl 1 <1> 0.1810 20 Cl20____ -2.8442 -4.2461 0.0000 Cl 1 <1> 0.2130 21 Cl21____ 4.3014 0.9554 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF15_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0299 -1.0861 0.0000 C.ar 1 <1> -0.3580 2 C2_____ 1.7182 -1.5078 0.0000 C.ar 1 <1> -0.0080 3 C3_____ 0.7309 -0.5273 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 1.1095 0.8119 0.0000 C.ar 1 <1> 0.2930 5 C5_____ 2.4174 1.2384 0.0000 C.ar 1 <1> -0.1510 6 C6_____ 3.3931 0.2551 0.0000 C.ar 1 <1> -0.1460 7 C7_____ -0.7311 -0.5253 0.0000 C.ar 1 <1> -0.0220 8 C8_____ -1.7228 -1.4935 0.0000 C.ar 1 <1> -0.2040 9 C9_____ -3.0435 -1.0938 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3911 0.2516 0.0000 C.ar 1 <1> -0.1020 11 C11____ -2.4143 1.2230 0.0000 C.ar 1 <1> -0.3300 12 C12____ -1.1030 0.8191 0.0000 C.ar 1 <1> 0.3880 13 O13____ -0.0030 1.6346 0.0000 O.3 1 <1> -0.7430 14 H14____ 1.4780 -2.5649 0.0000 H 1 <1> 0.2880 15 H15____ 2.6651 2.2937 0.0000 H 1 <1> 0.2600 16 H16____ 4.4426 0.5267 0.0000 H 1 <1> 0.2490 17 H17____ -4.4377 0.5337 0.0000 H 1 <1> 0.2740 18 Cl18____ -1.2859 -3.1881 0.0000 Cl 1 <1> 0.2270 19 Cl19____ -4.3504 -2.2578 0.0000 Cl 1 <1> 0.1810 20 Cl20____ -2.8394 2.9206 0.0000 Cl 1 <1> 0.2130 21 Cl21____ 4.2981 -2.2920 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF15_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2799 -2.1361 0.0000 C.ar 1 <1> -0.3580 2 C2_____ 0.9682 -2.5578 0.0000 C.ar 1 <1> -0.0080 3 C3_____ -0.0191 -1.5773 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 0.3595 -0.2381 0.0000 C.ar 1 <1> 0.2930 5 C5_____ 1.6674 0.1884 0.0000 C.ar 1 <1> -0.1510 6 C6_____ 2.6431 -0.7949 0.0000 C.ar 1 <1> -0.1460 7 C7_____ -1.4811 -1.5753 0.0000 C.ar 1 <1> -0.0220 8 C8_____ -2.4728 -2.5435 0.0000 C.ar 1 <1> -0.2040 9 C9_____ -3.7935 -2.1438 0.0000 C.ar 1 <1> -0.3310 10 C10____ -4.1411 -0.7984 0.0000 C.ar 1 <1> -0.1020 11 C11____ -3.1643 0.1730 0.0000 C.ar 1 <1> -0.3300 12 C12____ -1.8530 -0.2309 0.0000 C.ar 1 <1> 0.3880 13 O13____ -0.7530 0.5846 0.0000 O.3 1 <1> -0.7430 14 H14____ 0.7280 -3.6149 0.0000 H 1 <1> 0.2880 15 H15____ 1.9151 1.2437 0.0000 H 1 <1> 0.2600 16 H16____ 3.6926 -0.5233 0.0000 H 1 <1> 0.2490 17 H17____ -5.1877 -0.5163 0.0000 H 1 <1> 0.2740 18 Cl18____ -2.0359 -4.2381 0.0000 Cl 1 <1> 0.2270 19 Cl19____ -5.1004 -3.3078 0.0000 Cl 1 <1> 0.1810 20 Cl20____ -3.5894 1.8706 0.0000 Cl 1 <1> 0.2130 21 Cl21____ 3.5481 -3.3420 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF15_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2799 -1.0861 0.0000 C.ar 1 <1> -0.3580 2 C2_____ 0.9682 -1.5078 0.0000 C.ar 1 <1> -0.0080 3 C3_____ -0.0191 -0.5273 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 0.3595 0.8119 0.0000 C.ar 1 <1> 0.2930 5 C5_____ 1.6674 1.2384 0.0000 C.ar 1 <1> -0.1510 6 C6_____ 2.6431 0.2551 0.0000 C.ar 1 <1> -0.1460 7 C7_____ -1.4811 -0.5253 0.0000 C.ar 1 <1> -0.0220 8 C8_____ -2.4728 -1.4935 0.0000 C.ar 1 <1> -0.2040 9 C9_____ -3.7935 -1.0938 0.0000 C.ar 1 <1> -0.3310 10 C10____ -4.1411 0.2516 0.0000 C.ar 1 <1> -0.1020 11 C11____ -3.1643 1.2230 0.0000 C.ar 1 <1> -0.3300 12 C12____ -1.8530 0.8191 0.0000 C.ar 1 <1> 0.3880 13 O13____ -0.7530 1.6346 0.0000 O.3 1 <1> -0.7430 14 H14____ 0.7280 -2.5649 0.0000 H 1 <1> 0.2880 15 H15____ 1.9151 2.2937 0.0000 H 1 <1> 0.2600 16 H16____ 3.6926 0.5267 0.0000 H 1 <1> 0.2490 17 H17____ -5.1877 0.5337 0.0000 H 1 <1> 0.2740 18 Cl18____ -2.0359 -3.1881 0.0000 Cl 1 <1> 0.2270 19 Cl19____ -5.1004 -2.2578 0.0000 Cl 1 <1> 0.1810 20 Cl20____ -3.5894 2.9206 0.0000 Cl 1 <1> 0.2130 21 Cl21____ 3.5481 -2.2920 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF15_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0299 -2.1461 0.0000 C.ar 1 <1> -0.3580 2 C2_____ 1.7182 -2.5678 0.0000 C.ar 1 <1> -0.0080 3 C3_____ 0.7309 -1.5873 0.0000 C.ar 1 <1> -0.0900 4 C4_____ 1.1095 -0.2481 0.0000 C.ar 1 <1> 0.2930 5 C5_____ 2.4174 0.1784 0.0000 C.ar 1 <1> -0.1510 6 C6_____ 3.3931 -0.8049 0.0000 C.ar 1 <1> -0.1460 7 C7_____ -0.7311 -1.5853 0.0000 C.ar 1 <1> -0.0220 8 C8_____ -1.7228 -2.5535 0.0000 C.ar 1 <1> -0.2040 9 C9_____ -3.0435 -2.1538 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3911 -0.8084 0.0000 C.ar 1 <1> -0.1020 11 C11____ -2.4143 0.1630 0.0000 C.ar 1 <1> -0.3300 12 C12____ -1.1030 -0.2409 0.0000 C.ar 1 <1> 0.3880 13 O13____ -0.0030 0.5746 0.0000 O.3 1 <1> -0.7430 14 H14____ 1.4780 -3.6249 0.0000 H 1 <1> 0.2880 15 H15____ 2.6651 1.2337 0.0000 H 1 <1> 0.2600 16 H16____ 4.4426 -0.5333 0.0000 H 1 <1> 0.2490 17 H17____ -4.4377 -0.5263 0.0000 H 1 <1> 0.2740 18 Cl18____ -1.2859 -4.2481 0.0000 Cl 1 <1> 0.2270 19 Cl19____ -4.3504 -3.3178 0.0000 Cl 1 <1> 0.1810 20 Cl20____ -2.8394 1.8606 0.0000 Cl 1 <1> 0.2130 21 Cl21____ 4.2981 -3.3520 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF15_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0305 -1.0866 0.0000 C.ar 1 <1> -0.3580 2 C2_____ -1.7187 -1.5080 0.0000 C.ar 1 <1> -0.0080 3 C3_____ -0.7316 -0.5274 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.1103 0.8117 0.0000 C.ar 1 <1> 0.2930 5 C5_____ -2.4183 1.2380 0.0000 C.ar 1 <1> -0.1510 6 C6_____ -3.3939 0.2546 0.0000 C.ar 1 <1> -0.1460 7 C7_____ 0.7304 -0.5252 0.0000 C.ar 1 <1> -0.0220 8 C8_____ 1.7222 -1.4932 0.0000 C.ar 1 <1> -0.2040 9 C9_____ 3.0430 -1.0934 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3903 0.2521 0.0000 C.ar 1 <1> -0.1020 11 C11____ 2.4133 1.2234 0.0000 C.ar 1 <1> -0.3300 12 C12____ 1.1021 0.8193 0.0000 C.ar 1 <1> 0.3880 13 O13____ 0.0020 1.6346 0.0000 O.3 1 <1> -0.7430 14 H14____ -1.4784 -2.5651 0.0000 H 1 <1> 0.2880 15 H15____ -2.6662 2.2933 0.0000 H 1 <1> 0.2600 16 H16____ -4.4434 0.5260 0.0000 H 1 <1> 0.2490 17 H17____ 4.4369 0.5344 0.0000 H 1 <1> 0.2740 18 Cl18____ 1.2856 -3.1879 0.0000 Cl 1 <1> 0.2270 19 Cl19____ 4.3499 -2.2571 0.0000 Cl 1 <1> 0.1810 20 Cl20____ 2.8382 2.9210 0.0000 Cl 1 <1> 0.2130 21 Cl21____ -4.2985 -2.2927 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF15_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8305 -2.1366 0.0000 C.ar 1 <1> -0.3580 2 C2_____ -2.5187 -2.5580 0.0000 C.ar 1 <1> -0.0080 3 C3_____ -1.5316 -1.5774 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.9103 -0.2383 0.0000 C.ar 1 <1> 0.2930 5 C5_____ -3.2183 0.1880 0.0000 C.ar 1 <1> -0.1510 6 C6_____ -4.1939 -0.7954 0.0000 C.ar 1 <1> -0.1460 7 C7_____ -0.0696 -1.5752 0.0000 C.ar 1 <1> -0.0220 8 C8_____ 0.9222 -2.5432 0.0000 C.ar 1 <1> -0.2040 9 C9_____ 2.2430 -2.1434 0.0000 C.ar 1 <1> -0.3310 10 C10____ 2.5903 -0.7979 0.0000 C.ar 1 <1> -0.1020 11 C11____ 1.6133 0.1734 0.0000 C.ar 1 <1> -0.3300 12 C12____ 0.3021 -0.2307 0.0000 C.ar 1 <1> 0.3880 13 O13____ -0.7980 0.5846 0.0000 O.3 1 <1> -0.7430 14 H14____ -2.2784 -3.6151 0.0000 H 1 <1> 0.2880 15 H15____ -3.4662 1.2433 0.0000 H 1 <1> 0.2600 16 H16____ -5.2434 -0.5240 0.0000 H 1 <1> 0.2490 17 H17____ 3.6369 -0.5156 0.0000 H 1 <1> 0.2740 18 Cl18____ 0.4856 -4.2379 0.0000 Cl 1 <1> 0.2270 19 Cl19____ 3.5499 -3.3071 0.0000 Cl 1 <1> 0.1810 20 Cl20____ 2.0382 1.8710 0.0000 Cl 1 <1> 0.2130 21 Cl21____ -5.0985 -3.3427 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF15_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8305 -1.0866 0.0000 C.ar 1 <1> -0.3580 2 C2_____ -2.5187 -1.5080 0.0000 C.ar 1 <1> -0.0080 3 C3_____ -1.5316 -0.5274 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.9103 0.8117 0.0000 C.ar 1 <1> 0.2930 5 C5_____ -3.2183 1.2380 0.0000 C.ar 1 <1> -0.1510 6 C6_____ -4.1939 0.2546 0.0000 C.ar 1 <1> -0.1460 7 C7_____ -0.0696 -0.5252 0.0000 C.ar 1 <1> -0.0220 8 C8_____ 0.9222 -1.4932 0.0000 C.ar 1 <1> -0.2040 9 C9_____ 2.2430 -1.0934 0.0000 C.ar 1 <1> -0.3310 10 C10____ 2.5903 0.2521 0.0000 C.ar 1 <1> -0.1020 11 C11____ 1.6133 1.2234 0.0000 C.ar 1 <1> -0.3300 12 C12____ 0.3021 0.8193 0.0000 C.ar 1 <1> 0.3880 13 O13____ -0.7980 1.6346 0.0000 O.3 1 <1> -0.7430 14 H14____ -2.2784 -2.5651 0.0000 H 1 <1> 0.2880 15 H15____ -3.4662 2.2933 0.0000 H 1 <1> 0.2600 16 H16____ -5.2434 0.5260 0.0000 H 1 <1> 0.2490 17 H17____ 3.6369 0.5344 0.0000 H 1 <1> 0.2740 18 Cl18____ 0.4856 -3.1879 0.0000 Cl 1 <1> 0.2270 19 Cl19____ 3.5499 -2.2571 0.0000 Cl 1 <1> 0.1810 20 Cl20____ 2.0382 2.9210 0.0000 Cl 1 <1> 0.2130 21 Cl21____ -5.0985 -2.2927 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF15_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF15_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0305 -2.1366 0.0000 C.ar 1 <1> -0.3580 2 C2_____ -1.7187 -2.5580 0.0000 C.ar 1 <1> -0.0080 3 C3_____ -0.7316 -1.5774 0.0000 C.ar 1 <1> -0.0900 4 C4_____ -1.1103 -0.2383 0.0000 C.ar 1 <1> 0.2930 5 C5_____ -2.4183 0.1880 0.0000 C.ar 1 <1> -0.1510 6 C6_____ -3.3939 -0.7954 0.0000 C.ar 1 <1> -0.1460 7 C7_____ 0.7304 -1.5752 0.0000 C.ar 1 <1> -0.0220 8 C8_____ 1.7222 -2.5432 0.0000 C.ar 1 <1> -0.2040 9 C9_____ 3.0430 -2.1434 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3903 -0.7979 0.0000 C.ar 1 <1> -0.1020 11 C11____ 2.4133 0.1734 0.0000 C.ar 1 <1> -0.3300 12 C12____ 1.1021 -0.2307 0.0000 C.ar 1 <1> 0.3880 13 O13____ 0.0020 0.5846 0.0000 O.3 1 <1> -0.7430 14 H14____ -1.4784 -3.6151 0.0000 H 1 <1> 0.2880 15 H15____ -2.6662 1.2433 0.0000 H 1 <1> 0.2600 16 H16____ -4.4434 -0.5240 0.0000 H 1 <1> 0.2490 17 H17____ 4.4369 -0.5156 0.0000 H 1 <1> 0.2740 18 Cl18____ 1.2856 -4.2379 0.0000 Cl 1 <1> 0.2270 19 Cl19____ 4.3499 -3.3071 0.0000 Cl 1 <1> 0.1810 20 Cl20____ 2.8382 1.8710 0.0000 Cl 1 <1> 0.2130 21 Cl21____ -4.2985 -3.3427 0.0000 Cl 1 <1> 0.1120 @BOND 1 1 2 ar 2 1 6 ar 3 1 21 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF16_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF16_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0291 0.8285 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 1.7063 1.2228 0.0000 C.ar 1 <1> -0.0150 3 C3_____ 0.7291 0.2436 0.0000 C.ar 1 <1> -0.0830 4 C4_____ 1.1078 -1.0936 0.0000 C.ar 1 <1> 0.3910 5 C5_____ 2.4202 -1.4984 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 3.3956 -0.5144 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7302 0.2446 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7089 1.2289 0.0000 C.ar 1 <1> -0.0710 9 C9_____ -3.0365 0.8338 0.0000 C.ar 1 <1> -0.2220 10 C10____ -3.3881 -0.5171 0.0000 C.ar 1 <1> -0.1520 11 C11____ -2.4152 -1.4967 0.0000 C.ar 1 <1> -0.3370 12 C12____ -1.1016 -1.0974 0.0000 C.ar 1 <1> 0.3730 13 O13____ 0.0084 -1.9172 0.0000 O.3 1 <1> -0.7310 14 Cl14____ 4.2404 2.0916 0.0000 Cl 1 <1> 0.1720 15 Cl15____ 2.7935 -3.2081 0.0000 Cl 1 <1> 0.2550 16 Cl16____ 5.0852 -0.9702 0.0000 Cl 1 <1> 0.2270 17 H17____ -3.8223 1.5804 0.0000 H 1 <1> 0.2220 18 Cl18____ -2.8432 -3.1936 0.0000 Cl 1 <1> 0.1930 19 H19____ -4.4323 -0.8080 0.0000 H 1 <1> 0.2430 20 H20____ -1.4463 2.2806 0.0000 H 1 <1> 0.2390 21 H21____ 1.4591 2.2782 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF16_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:12 2003 @MOLECULE PCDF16_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8291 0.5985 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 0.5063 0.9928 0.0000 C.ar 1 <1> -0.0150 3 C3_____ -0.4709 0.0136 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -0.0922 -1.3236 0.0000 C.ar 1 <1> 0.3910 5 C5_____ 1.2202 -1.7284 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 2.1956 -0.7444 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -1.9302 0.0146 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -2.9089 0.9989 0.0000 C.ar 1 <1> -0.0710 9 C9_____ -4.2365 0.6038 0.0000 C.ar 1 <1> -0.2220 10 C10____ -4.5881 -0.7471 0.0000 C.ar 1 <1> -0.1520 11 C11____ -3.6152 -1.7267 0.0000 C.ar 1 <1> -0.3370 12 C12____ -2.3016 -1.3274 0.0000 C.ar 1 <1> 0.3730 13 O13____ -1.1916 -2.1472 0.0000 O.3 1 <1> -0.7310 14 Cl14____ 3.0404 1.8616 0.0000 Cl 1 <1> 0.1720 15 Cl15____ 1.5935 -3.4381 0.0000 Cl 1 <1> 0.2550 16 Cl16____ 3.8852 -1.2002 0.0000 Cl 1 <1> 0.2270 17 H17____ -5.0223 1.3504 0.0000 H 1 <1> 0.2220 18 Cl18____ -4.0432 -3.4236 0.0000 Cl 1 <1> 0.1930 19 H19____ -5.6323 -1.0380 0.0000 H 1 <1> 0.2430 20 H20____ -2.6463 2.0506 0.0000 H 1 <1> 0.2390 21 H21____ 0.2591 2.0482 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF16_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:12 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF16_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8291 0.8285 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 0.5063 1.2228 0.0000 C.ar 1 <1> -0.0150 3 C3_____ -0.4709 0.2436 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -0.0922 -1.0936 0.0000 C.ar 1 <1> 0.3910 5 C5_____ 1.2202 -1.4984 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 2.1956 -0.5144 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -1.9302 0.2446 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -2.9089 1.2289 0.0000 C.ar 1 <1> -0.0710 9 C9_____ -4.2365 0.8338 0.0000 C.ar 1 <1> -0.2220 10 C10____ -4.5881 -0.5171 0.0000 C.ar 1 <1> -0.1520 11 C11____ -3.6152 -1.4967 0.0000 C.ar 1 <1> -0.3370 12 C12____ -2.3016 -1.0974 0.0000 C.ar 1 <1> 0.3730 13 O13____ -1.1916 -1.9172 0.0000 O.3 1 <1> -0.7310 14 Cl14____ 3.0404 2.0916 0.0000 Cl 1 <1> 0.1720 15 Cl15____ 1.5935 -3.2081 0.0000 Cl 1 <1> 0.2550 16 Cl16____ 3.8852 -0.9702 0.0000 Cl 1 <1> 0.2270 17 H17____ -5.0223 1.5804 0.0000 H 1 <1> 0.2220 18 Cl18____ -4.0432 -3.1936 0.0000 Cl 1 <1> 0.1930 19 H19____ -5.6323 -0.8080 0.0000 H 1 <1> 0.2430 20 H20____ -2.6463 2.2806 0.0000 H 1 <1> 0.2390 21 H21____ 0.2591 2.2782 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF16_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF16_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0291 0.5985 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 1.7063 0.9928 0.0000 C.ar 1 <1> -0.0150 3 C3_____ 0.7291 0.0136 0.0000 C.ar 1 <1> -0.0830 4 C4_____ 1.1078 -1.3236 0.0000 C.ar 1 <1> 0.3910 5 C5_____ 2.4202 -1.7284 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 3.3956 -0.7444 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7302 0.0146 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7089 0.9989 0.0000 C.ar 1 <1> -0.0710 9 C9_____ -3.0365 0.6038 0.0000 C.ar 1 <1> -0.2220 10 C10____ -3.3881 -0.7471 0.0000 C.ar 1 <1> -0.1520 11 C11____ -2.4152 -1.7267 0.0000 C.ar 1 <1> -0.3370 12 C12____ -1.1016 -1.3274 0.0000 C.ar 1 <1> 0.3730 13 O13____ 0.0084 -2.1472 0.0000 O.3 1 <1> -0.7310 14 Cl14____ 4.2404 1.8616 0.0000 Cl 1 <1> 0.1720 15 Cl15____ 2.7935 -3.4381 0.0000 Cl 1 <1> 0.2550 16 Cl16____ 5.0852 -1.2002 0.0000 Cl 1 <1> 0.2270 17 H17____ -3.8223 1.3504 0.0000 H 1 <1> 0.2220 18 Cl18____ -2.8432 -3.4236 0.0000 Cl 1 <1> 0.1930 19 H19____ -4.4323 -1.0380 0.0000 H 1 <1> 0.2430 20 H20____ -1.4463 2.0506 0.0000 H 1 <1> 0.2390 21 H21____ 1.4591 2.0482 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF16_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF16_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0271 0.8312 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7039 1.2243 0.0000 C.ar 1 <1> -0.0150 3 C3_____ -0.7276 0.2443 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1075 -1.0926 0.0000 C.ar 1 <1> 0.3910 5 C5_____ -2.4202 -1.4962 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.3947 -0.5114 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7317 0.2439 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7113 1.2273 0.0000 C.ar 1 <1> -0.0710 9 C9_____ 3.0385 0.8311 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3889 -0.5201 0.0000 C.ar 1 <1> -0.1520 11 C11____ 2.4152 -1.4989 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.1019 -1.0984 0.0000 C.ar 1 <1> 0.3730 13 O13____ -0.0088 -1.9172 0.0000 O.3 1 <1> -0.7310 14 Cl14____ -4.2372 2.0954 0.0000 Cl 1 <1> 0.1720 15 Cl15____ -2.7951 -3.2056 0.0000 Cl 1 <1> 0.2550 16 Cl16____ -5.0847 -0.9657 0.0000 Cl 1 <1> 0.2270 17 H17____ 3.8251 1.5770 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.8416 -3.1962 0.0000 Cl 1 <1> 0.1930 19 H19____ 4.4329 -0.8120 0.0000 H 1 <1> 0.2430 20 H20____ 1.4497 2.2793 0.0000 H 1 <1> 0.2390 21 H21____ -1.4557 2.2795 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF16_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF16_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0471 0.6012 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7239 0.9943 0.0000 C.ar 1 <1> -0.0150 3 C3_____ -0.7476 0.0143 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1275 -1.3226 0.0000 C.ar 1 <1> 0.3910 5 C5_____ -2.4402 -1.7262 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.4147 -0.7414 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7117 0.0139 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.6913 0.9973 0.0000 C.ar 1 <1> -0.0710 9 C9_____ 3.0185 0.6011 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3689 -0.7501 0.0000 C.ar 1 <1> -0.1520 11 C11____ 2.3952 -1.7289 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.0819 -1.3284 0.0000 C.ar 1 <1> 0.3730 13 O13____ -0.0288 -2.1472 0.0000 O.3 1 <1> -0.7310 14 Cl14____ -4.2572 1.8654 0.0000 Cl 1 <1> 0.1720 15 Cl15____ -2.8151 -3.4356 0.0000 Cl 1 <1> 0.2550 16 Cl16____ -5.1047 -1.1957 0.0000 Cl 1 <1> 0.2270 17 H17____ 3.8051 1.3470 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.8216 -3.4262 0.0000 Cl 1 <1> 0.1930 19 H19____ 4.4129 -1.0420 0.0000 H 1 <1> 0.2430 20 H20____ 1.4297 2.0493 0.0000 H 1 <1> 0.2390 21 H21____ -1.4757 2.0495 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF16_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF16_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0471 0.8312 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7239 1.2243 0.0000 C.ar 1 <1> -0.0150 3 C3_____ -0.7476 0.2443 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1275 -1.0926 0.0000 C.ar 1 <1> 0.3910 5 C5_____ -2.4402 -1.4962 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.4147 -0.5114 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7117 0.2439 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.6913 1.2273 0.0000 C.ar 1 <1> -0.0710 9 C9_____ 3.0185 0.8311 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3689 -0.5201 0.0000 C.ar 1 <1> -0.1520 11 C11____ 2.3952 -1.4989 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.0819 -1.0984 0.0000 C.ar 1 <1> 0.3730 13 O13____ -0.0288 -1.9172 0.0000 O.3 1 <1> -0.7310 14 Cl14____ -4.2572 2.0954 0.0000 Cl 1 <1> 0.1720 15 Cl15____ -2.8151 -3.2056 0.0000 Cl 1 <1> 0.2550 16 Cl16____ -5.1047 -0.9657 0.0000 Cl 1 <1> 0.2270 17 H17____ 3.8051 1.5770 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.8216 -3.1962 0.0000 Cl 1 <1> 0.1930 19 H19____ 4.4129 -0.8120 0.0000 H 1 <1> 0.2430 20 H20____ 1.4297 2.2793 0.0000 H 1 <1> 0.2390 21 H21____ -1.4757 2.2795 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF16_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF16_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0271 0.6012 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7039 0.9943 0.0000 C.ar 1 <1> -0.0150 3 C3_____ -0.7276 0.0143 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1075 -1.3226 0.0000 C.ar 1 <1> 0.3910 5 C5_____ -2.4202 -1.7262 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.3947 -0.7414 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7317 0.0139 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7113 0.9973 0.0000 C.ar 1 <1> -0.0710 9 C9_____ 3.0385 0.6011 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3889 -0.7501 0.0000 C.ar 1 <1> -0.1520 11 C11____ 2.4152 -1.7289 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.1019 -1.3284 0.0000 C.ar 1 <1> 0.3730 13 O13____ -0.0088 -2.1472 0.0000 O.3 1 <1> -0.7310 14 Cl14____ -4.2372 1.8654 0.0000 Cl 1 <1> 0.1720 15 Cl15____ -2.7951 -3.4356 0.0000 Cl 1 <1> 0.2550 16 Cl16____ -5.0847 -1.1957 0.0000 Cl 1 <1> 0.2270 17 H17____ 3.8251 1.3470 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.8416 -3.4262 0.0000 Cl 1 <1> 0.1930 19 H19____ 4.4329 -1.0420 0.0000 H 1 <1> 0.2430 20 H20____ 1.4497 2.0493 0.0000 H 1 <1> 0.2390 21 H21____ -1.4557 2.0495 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF16_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF16_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0282 -1.0994 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7055 -1.4940 0.0000 C.ar 1 <1> -0.0150 3 C3_____ -0.7280 -0.5151 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1064 0.8222 0.0000 C.ar 1 <1> 0.3910 5 C5_____ -2.4186 1.2273 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.3943 0.2436 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7313 -0.5165 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7097 -1.5011 0.0000 C.ar 1 <1> -0.0710 9 C9_____ 3.0374 -1.1064 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3894 0.2444 0.0000 C.ar 1 <1> -0.1520 11 C11____ 2.4168 1.2243 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.1031 0.8253 0.0000 C.ar 1 <1> 0.3730 13 O13____ -0.0067 1.6454 0.0000 O.3 1 <1> -0.7310 14 Cl14____ -4.2398 -2.3621 0.0000 Cl 1 <1> 0.1720 15 Cl15____ -2.7915 2.9371 0.0000 Cl 1 <1> 0.2550 16 Cl16____ -5.0838 0.6999 0.0000 Cl 1 <1> 0.2270 17 H17____ 3.8231 -1.8532 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.8452 2.9211 0.0000 Cl 1 <1> 0.1930 19 H19____ 4.4337 0.5350 0.0000 H 1 <1> 0.2430 20 H20____ 1.4468 -2.5527 0.0000 H 1 <1> 0.2390 21 H21____ -1.4586 -2.5495 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF16_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF16_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0482 -2.1694 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7255 -2.5640 0.0000 C.ar 1 <1> -0.0150 3 C3_____ -0.7480 -1.5851 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1264 -0.2478 0.0000 C.ar 1 <1> 0.3910 5 C5_____ -2.4386 0.1573 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.4143 -0.8264 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7113 -1.5865 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.6897 -2.5711 0.0000 C.ar 1 <1> -0.0710 9 C9_____ 3.0174 -2.1764 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3694 -0.8256 0.0000 C.ar 1 <1> -0.1520 11 C11____ 2.3968 0.1543 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.0831 -0.2447 0.0000 C.ar 1 <1> 0.3730 13 O13____ -0.0267 0.5754 0.0000 O.3 1 <1> -0.7310 14 Cl14____ -4.2598 -3.4321 0.0000 Cl 1 <1> 0.1720 15 Cl15____ -2.8115 1.8671 0.0000 Cl 1 <1> 0.2550 16 Cl16____ -5.1038 -0.3701 0.0000 Cl 1 <1> 0.2270 17 H17____ 3.8031 -2.9232 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.8252 1.8511 0.0000 Cl 1 <1> 0.1930 19 H19____ 4.4137 -0.5350 0.0000 H 1 <1> 0.2430 20 H20____ 1.4268 -3.6227 0.0000 H 1 <1> 0.2390 21 H21____ -1.4786 -3.6195 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF16_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF16_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0482 -1.0994 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7255 -1.4940 0.0000 C.ar 1 <1> -0.0150 3 C3_____ -0.7480 -0.5151 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1264 0.8222 0.0000 C.ar 1 <1> 0.3910 5 C5_____ -2.4386 1.2273 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.4143 0.2436 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7113 -0.5165 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.6897 -1.5011 0.0000 C.ar 1 <1> -0.0710 9 C9_____ 3.0174 -1.1064 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3694 0.2444 0.0000 C.ar 1 <1> -0.1520 11 C11____ 2.3968 1.2243 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.0831 0.8253 0.0000 C.ar 1 <1> 0.3730 13 O13____ -0.0267 1.6454 0.0000 O.3 1 <1> -0.7310 14 Cl14____ -4.2598 -2.3621 0.0000 Cl 1 <1> 0.1720 15 Cl15____ -2.8115 2.9371 0.0000 Cl 1 <1> 0.2550 16 Cl16____ -5.1038 0.6999 0.0000 Cl 1 <1> 0.2270 17 H17____ 3.8031 -1.8532 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.8252 2.9211 0.0000 Cl 1 <1> 0.1930 19 H19____ 4.4137 0.5350 0.0000 H 1 <1> 0.2430 20 H20____ 1.4268 -2.5527 0.0000 H 1 <1> 0.2390 21 H21____ -1.4786 -2.5495 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF16_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF16_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0282 -2.1694 0.0000 C.ar 1 <1> -0.3250 2 C2_____ -1.7055 -2.5640 0.0000 C.ar 1 <1> -0.0150 3 C3_____ -0.7280 -1.5851 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1064 -0.2478 0.0000 C.ar 1 <1> 0.3910 5 C5_____ -2.4186 0.1573 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.3943 -0.8264 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7313 -1.5865 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7097 -2.5711 0.0000 C.ar 1 <1> -0.0710 9 C9_____ 3.0374 -2.1764 0.0000 C.ar 1 <1> -0.2220 10 C10____ 3.3894 -0.8256 0.0000 C.ar 1 <1> -0.1520 11 C11____ 2.4168 0.1543 0.0000 C.ar 1 <1> -0.3370 12 C12____ 1.1031 -0.2447 0.0000 C.ar 1 <1> 0.3730 13 O13____ -0.0067 0.5754 0.0000 O.3 1 <1> -0.7310 14 Cl14____ -4.2398 -3.4321 0.0000 Cl 1 <1> 0.1720 15 Cl15____ -2.7915 1.8671 0.0000 Cl 1 <1> 0.2550 16 Cl16____ -5.0838 -0.3701 0.0000 Cl 1 <1> 0.2270 17 H17____ 3.8231 -2.9232 0.0000 H 1 <1> 0.2220 18 Cl18____ 2.8452 1.8511 0.0000 Cl 1 <1> 0.1930 19 H19____ 4.4337 -0.5350 0.0000 H 1 <1> 0.2430 20 H20____ 1.4468 -3.6227 0.0000 H 1 <1> 0.2390 21 H21____ -1.4586 -3.6195 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF16_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF16_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0285 -1.1021 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 1.7055 -1.4955 0.0000 C.ar 1 <1> -0.0150 3 C3_____ 0.7289 -0.5158 0.0000 C.ar 1 <1> -0.0830 4 C4_____ 1.1084 0.8212 0.0000 C.ar 1 <1> 0.3910 5 C5_____ 2.4210 1.2251 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 3.3958 0.2406 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7304 -0.5159 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7097 -1.4996 0.0000 C.ar 1 <1> -0.0710 9 C9_____ -3.0371 -1.1036 0.0000 C.ar 1 <1> -0.2220 10 C10____ -3.3878 0.2474 0.0000 C.ar 1 <1> -0.1520 11 C11____ -2.4144 1.2265 0.0000 C.ar 1 <1> -0.3370 12 C12____ -1.1010 0.8263 0.0000 C.ar 1 <1> 0.3730 13 O13____ 0.0095 1.6454 0.0000 O.3 1 <1> -0.7310 14 Cl14____ 4.2391 -2.3659 0.0000 Cl 1 <1> 0.1720 15 Cl15____ 2.7954 2.9346 0.0000 Cl 1 <1> 0.2550 16 Cl16____ 5.0857 0.6953 0.0000 Cl 1 <1> 0.2270 17 H17____ -3.8234 -1.8498 0.0000 H 1 <1> 0.2220 18 Cl18____ -2.8413 2.9236 0.0000 Cl 1 <1> 0.1930 19 H19____ -4.4319 0.5390 0.0000 H 1 <1> 0.2430 20 H20____ -1.4478 -2.5514 0.0000 H 1 <1> 0.2390 21 H21____ 1.4576 -2.5508 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF16_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF16_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8285 -2.1721 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 0.5055 -2.5655 0.0000 C.ar 1 <1> -0.0150 3 C3_____ -0.4711 -1.5858 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -0.0916 -0.2488 0.0000 C.ar 1 <1> 0.3910 5 C5_____ 1.2210 0.1551 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 2.1958 -0.8294 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -1.9304 -1.5859 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -2.9097 -2.5696 0.0000 C.ar 1 <1> -0.0710 9 C9_____ -4.2371 -2.1736 0.0000 C.ar 1 <1> -0.2220 10 C10____ -4.5878 -0.8226 0.0000 C.ar 1 <1> -0.1520 11 C11____ -3.6144 0.1565 0.0000 C.ar 1 <1> -0.3370 12 C12____ -2.3010 -0.2437 0.0000 C.ar 1 <1> 0.3730 13 O13____ -1.1905 0.5754 0.0000 O.3 1 <1> -0.7310 14 Cl14____ 3.0391 -3.4359 0.0000 Cl 1 <1> 0.1720 15 Cl15____ 1.5954 1.8646 0.0000 Cl 1 <1> 0.2550 16 Cl16____ 3.8857 -0.3747 0.0000 Cl 1 <1> 0.2270 17 H17____ -5.0234 -2.9198 0.0000 H 1 <1> 0.2220 18 Cl18____ -4.0413 1.8536 0.0000 Cl 1 <1> 0.1930 19 H19____ -5.6319 -0.5310 0.0000 H 1 <1> 0.2430 20 H20____ -2.6478 -3.6214 0.0000 H 1 <1> 0.2390 21 H21____ 0.2576 -3.6208 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF16_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF16_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 1.8285 -1.1021 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 0.5055 -1.4955 0.0000 C.ar 1 <1> -0.0150 3 C3_____ -0.4711 -0.5158 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -0.0916 0.8212 0.0000 C.ar 1 <1> 0.3910 5 C5_____ 1.2210 1.2251 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 2.1958 0.2406 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -1.9304 -0.5159 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -2.9097 -1.4996 0.0000 C.ar 1 <1> -0.0710 9 C9_____ -4.2371 -1.1036 0.0000 C.ar 1 <1> -0.2220 10 C10____ -4.5878 0.2474 0.0000 C.ar 1 <1> -0.1520 11 C11____ -3.6144 1.2265 0.0000 C.ar 1 <1> -0.3370 12 C12____ -2.3010 0.8263 0.0000 C.ar 1 <1> 0.3730 13 O13____ -1.1905 1.6454 0.0000 O.3 1 <1> -0.7310 14 Cl14____ 3.0391 -2.3659 0.0000 Cl 1 <1> 0.1720 15 Cl15____ 1.5954 2.9346 0.0000 Cl 1 <1> 0.2550 16 Cl16____ 3.8857 0.6953 0.0000 Cl 1 <1> 0.2270 17 H17____ -5.0234 -1.8498 0.0000 H 1 <1> 0.2220 18 Cl18____ -4.0413 2.9236 0.0000 Cl 1 <1> 0.1930 19 H19____ -5.6319 0.5390 0.0000 H 1 <1> 0.2430 20 H20____ -2.6478 -2.5514 0.0000 H 1 <1> 0.2390 21 H21____ 0.2576 -2.5508 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF16_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF16_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0285 -2.1721 0.0000 C.ar 1 <1> -0.3250 2 C2_____ 1.7055 -2.5655 0.0000 C.ar 1 <1> -0.0150 3 C3_____ 0.7289 -1.5858 0.0000 C.ar 1 <1> -0.0830 4 C4_____ 1.1084 -0.2488 0.0000 C.ar 1 <1> 0.3910 5 C5_____ 2.4210 0.1551 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 3.3958 -0.8294 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7304 -1.5859 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7097 -2.5696 0.0000 C.ar 1 <1> -0.0710 9 C9_____ -3.0371 -2.1736 0.0000 C.ar 1 <1> -0.2220 10 C10____ -3.3878 -0.8226 0.0000 C.ar 1 <1> -0.1520 11 C11____ -2.4144 0.1565 0.0000 C.ar 1 <1> -0.3370 12 C12____ -1.1010 -0.2437 0.0000 C.ar 1 <1> 0.3730 13 O13____ 0.0095 0.5754 0.0000 O.3 1 <1> -0.7310 14 Cl14____ 4.2391 -3.4359 0.0000 Cl 1 <1> 0.1720 15 Cl15____ 2.7954 1.8646 0.0000 Cl 1 <1> 0.2550 16 Cl16____ 5.0857 -0.3747 0.0000 Cl 1 <1> 0.2270 17 H17____ -3.8234 -2.9198 0.0000 H 1 <1> 0.2220 18 Cl18____ -2.8413 1.8536 0.0000 Cl 1 <1> 0.1930 19 H19____ -4.4319 -0.5310 0.0000 H 1 <1> 0.2430 20 H20____ -1.4478 -3.6214 0.0000 H 1 <1> 0.2390 21 H21____ 1.4576 -3.6208 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 15 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF17_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF17_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0333 0.8388 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 1.7106 1.2344 0.0000 C.ar 1 <1> -0.0130 3 C3_____ 0.7319 0.2569 0.0000 C.ar 1 <1> -0.0700 4 C4_____ 1.1093 -1.0815 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.4214 -1.4867 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3984 -0.5042 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7267 0.2566 0.0000 C.ar 1 <1> -0.0900 8 C8_____ -1.7106 1.2363 0.0000 C.ar 1 <1> -0.0700 9 C9_____ -3.0391 0.8434 0.0000 C.ar 1 <1> -0.1800 10 C10____ -3.3633 -0.5083 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.4128 -1.5084 0.0000 C.ar 1 <1> -0.0960 12 C12____ -1.1044 -1.0815 0.0000 C.ar 1 <1> 0.2960 13 O13____ 0.0094 -1.9043 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 4.2458 2.1006 0.0000 Cl 1 <1> 0.1730 15 Cl15____ 5.0873 -0.9623 0.0000 Cl 1 <1> 0.2270 16 Cl16____ 2.7927 -3.1968 0.0000 Cl 1 <1> 0.2500 17 Cl17____ -5.0533 -0.9627 0.0000 Cl 1 <1> 0.1210 18 H18____ -3.8316 1.5830 0.0000 H 1 <1> 0.2450 19 H19____ 1.4649 2.2902 0.0000 H 1 <1> 0.2710 20 H20____ -1.4570 2.2902 0.0000 H 1 <1> 0.2430 21 H21____ -2.6736 -2.5605 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF17_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF17_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0133 0.6088 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 1.6906 1.0044 0.0000 C.ar 1 <1> -0.0130 3 C3_____ 0.7119 0.0269 0.0000 C.ar 1 <1> -0.0700 4 C4_____ 1.0893 -1.3115 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.4014 -1.7167 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3784 -0.7342 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7467 0.0267 0.0000 C.ar 1 <1> -0.0900 8 C8_____ -1.7306 1.0063 0.0000 C.ar 1 <1> -0.0700 9 C9_____ -3.0591 0.6134 0.0000 C.ar 1 <1> -0.1800 10 C10____ -3.3833 -0.7383 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.4328 -1.7384 0.0000 C.ar 1 <1> -0.0960 12 C12____ -1.1244 -1.3115 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0106 -2.1343 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 4.2258 1.8706 0.0000 Cl 1 <1> 0.1730 15 Cl15____ 5.0673 -1.1923 0.0000 Cl 1 <1> 0.2270 16 Cl16____ 2.7727 -3.4268 0.0000 Cl 1 <1> 0.2500 17 Cl17____ -5.0733 -1.1927 0.0000 Cl 1 <1> 0.1210 18 H18____ -3.8516 1.3530 0.0000 H 1 <1> 0.2450 19 H19____ 1.4449 2.0602 0.0000 H 1 <1> 0.2710 20 H20____ -1.4770 2.0602 0.0000 H 1 <1> 0.2430 21 H21____ -2.6936 -2.7905 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF17_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF17_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0133 0.8388 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 1.6906 1.2344 0.0000 C.ar 1 <1> -0.0130 3 C3_____ 0.7119 0.2569 0.0000 C.ar 1 <1> -0.0700 4 C4_____ 1.0893 -1.0815 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.4014 -1.4867 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3784 -0.5042 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7467 0.2566 0.0000 C.ar 1 <1> -0.0900 8 C8_____ -1.7306 1.2363 0.0000 C.ar 1 <1> -0.0700 9 C9_____ -3.0591 0.8434 0.0000 C.ar 1 <1> -0.1800 10 C10____ -3.3833 -0.5083 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.4328 -1.5084 0.0000 C.ar 1 <1> -0.0960 12 C12____ -1.1244 -1.0815 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0106 -1.9043 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 4.2258 2.1006 0.0000 Cl 1 <1> 0.1730 15 Cl15____ 5.0673 -0.9623 0.0000 Cl 1 <1> 0.2270 16 Cl16____ 2.7727 -3.1968 0.0000 Cl 1 <1> 0.2500 17 Cl17____ -5.0733 -0.9627 0.0000 Cl 1 <1> 0.1210 18 H18____ -3.8516 1.5830 0.0000 H 1 <1> 0.2450 19 H19____ 1.4449 2.2902 0.0000 H 1 <1> 0.2710 20 H20____ -1.4770 2.2902 0.0000 H 1 <1> 0.2430 21 H21____ -2.6936 -2.5605 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF17_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF17_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0333 0.6088 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 1.7106 1.0044 0.0000 C.ar 1 <1> -0.0130 3 C3_____ 0.7319 0.0269 0.0000 C.ar 1 <1> -0.0700 4 C4_____ 1.1093 -1.3115 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.4214 -1.7167 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3984 -0.7342 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7267 0.0267 0.0000 C.ar 1 <1> -0.0900 8 C8_____ -1.7106 1.0063 0.0000 C.ar 1 <1> -0.0700 9 C9_____ -3.0391 0.6134 0.0000 C.ar 1 <1> -0.1800 10 C10____ -3.3633 -0.7383 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.4128 -1.7384 0.0000 C.ar 1 <1> -0.0960 12 C12____ -1.1044 -1.3115 0.0000 C.ar 1 <1> 0.2960 13 O13____ 0.0094 -2.1343 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 4.2458 1.8706 0.0000 Cl 1 <1> 0.1730 15 Cl15____ 5.0873 -1.1923 0.0000 Cl 1 <1> 0.2270 16 Cl16____ 2.7927 -3.4268 0.0000 Cl 1 <1> 0.2500 17 Cl17____ -5.0533 -1.1927 0.0000 Cl 1 <1> 0.1210 18 H18____ -3.8316 1.3530 0.0000 H 1 <1> 0.2450 19 H19____ 1.4649 2.0602 0.0000 H 1 <1> 0.2710 20 H20____ -1.4570 2.0602 0.0000 H 1 <1> 0.2430 21 H21____ -2.6736 -2.7905 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF17_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF17_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0314 0.8313 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7097 1.2301 0.0000 C.ar 1 <1> -0.0130 3 C3_____ -0.7286 0.2551 0.0000 C.ar 1 <1> -0.0700 4 C4_____ -1.1027 -1.0843 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4137 -1.4927 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.3932 -0.5126 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7300 0.2585 0.0000 C.ar 1 <1> -0.0900 8 C8_____ 1.7115 1.2406 0.0000 C.ar 1 <1> -0.0700 9 C9_____ 3.0409 0.8510 0.0000 C.ar 1 <1> -0.1800 10 C10____ 3.3685 -0.4999 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.4205 -1.5023 0.0000 C.ar 1 <1> -0.0960 12 C12____ 1.1110 -1.0788 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0007 -1.9043 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2471 2.0901 0.0000 Cl 1 <1> 0.1730 15 Cl15____ -5.0810 -0.9749 0.0000 Cl 1 <1> 0.2270 16 Cl16____ -2.7809 -3.2038 0.0000 Cl 1 <1> 0.2500 17 Cl17____ 5.0596 -0.9501 0.0000 Cl 1 <1> 0.1210 18 H18____ 3.8316 1.5925 0.0000 H 1 <1> 0.2450 19 H19____ -1.4667 2.2865 0.0000 H 1 <1> 0.2710 20 H20____ 1.4552 2.2938 0.0000 H 1 <1> 0.2430 21 H21____ 2.6839 -2.5539 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF17_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF17_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0514 0.6013 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7297 1.0001 0.0000 C.ar 1 <1> -0.0130 3 C3_____ -0.7486 0.0251 0.0000 C.ar 1 <1> -0.0700 4 C4_____ -1.1227 -1.3143 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4337 -1.7227 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.4132 -0.7426 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7100 0.0285 0.0000 C.ar 1 <1> -0.0900 8 C8_____ 1.6915 1.0106 0.0000 C.ar 1 <1> -0.0700 9 C9_____ 3.0209 0.6210 0.0000 C.ar 1 <1> -0.1800 10 C10____ 3.3485 -0.7299 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.4005 -1.7323 0.0000 C.ar 1 <1> -0.0960 12 C12____ 1.0910 -1.3088 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0207 -2.1343 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2671 1.8601 0.0000 Cl 1 <1> 0.1730 15 Cl15____ -5.1010 -1.2049 0.0000 Cl 1 <1> 0.2270 16 Cl16____ -2.8009 -3.4338 0.0000 Cl 1 <1> 0.2500 17 Cl17____ 5.0396 -1.1801 0.0000 Cl 1 <1> 0.1210 18 H18____ 3.8115 1.3625 0.0000 H 1 <1> 0.2450 19 H19____ -1.4867 2.0565 0.0000 H 1 <1> 0.2710 20 H20____ 1.4352 2.0638 0.0000 H 1 <1> 0.2430 21 H21____ 2.6639 -2.7839 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF17_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:13 2003 @MOLECULE PCDF17_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0514 0.8313 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7297 1.2301 0.0000 C.ar 1 <1> -0.0130 3 C3_____ -0.7486 0.2551 0.0000 C.ar 1 <1> -0.0700 4 C4_____ -1.1227 -1.0843 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4337 -1.4927 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.4132 -0.5126 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7100 0.2585 0.0000 C.ar 1 <1> -0.0900 8 C8_____ 1.6915 1.2406 0.0000 C.ar 1 <1> -0.0700 9 C9_____ 3.0209 0.8510 0.0000 C.ar 1 <1> -0.1800 10 C10____ 3.3485 -0.4999 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.4005 -1.5023 0.0000 C.ar 1 <1> -0.0960 12 C12____ 1.0910 -1.0788 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0207 -1.9043 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2671 2.0901 0.0000 Cl 1 <1> 0.1730 15 Cl15____ -5.1010 -0.9749 0.0000 Cl 1 <1> 0.2270 16 Cl16____ -2.8009 -3.2038 0.0000 Cl 1 <1> 0.2500 17 Cl17____ 5.0396 -0.9501 0.0000 Cl 1 <1> 0.1210 18 H18____ 3.8115 1.5925 0.0000 H 1 <1> 0.2450 19 H19____ -1.4867 2.2865 0.0000 H 1 <1> 0.2710 20 H20____ 1.4352 2.2938 0.0000 H 1 <1> 0.2430 21 H21____ 2.6639 -2.5539 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF17_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:13 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF17_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0314 0.6013 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7097 1.0001 0.0000 C.ar 1 <1> -0.0130 3 C3_____ -0.7286 0.0251 0.0000 C.ar 1 <1> -0.0700 4 C4_____ -1.1027 -1.3143 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4137 -1.7227 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.3932 -0.7426 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7300 0.0285 0.0000 C.ar 1 <1> -0.0900 8 C8_____ 1.7115 1.0106 0.0000 C.ar 1 <1> -0.0700 9 C9_____ 3.0409 0.6210 0.0000 C.ar 1 <1> -0.1800 10 C10____ 3.3685 -0.7299 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.4205 -1.7323 0.0000 C.ar 1 <1> -0.0960 12 C12____ 1.1110 -1.3088 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0007 -2.1343 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2471 1.8601 0.0000 Cl 1 <1> 0.1730 15 Cl15____ -5.0810 -1.2049 0.0000 Cl 1 <1> 0.2270 16 Cl16____ -2.7809 -3.4338 0.0000 Cl 1 <1> 0.2500 17 Cl17____ 5.0596 -1.1801 0.0000 Cl 1 <1> 0.1210 18 H18____ 3.8316 1.3625 0.0000 H 1 <1> 0.2450 19 H19____ -1.4667 2.0565 0.0000 H 1 <1> 0.2710 20 H20____ 1.4552 2.0638 0.0000 H 1 <1> 0.2430 21 H21____ 2.6839 -2.7839 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF17_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF17_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0302 -1.0974 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7080 -1.4945 0.0000 C.ar 1 <1> -0.0130 3 C3_____ -0.7281 -0.5182 0.0000 C.ar 1 <1> -0.0700 4 C4_____ -1.1039 0.8207 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4155 1.2274 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.3937 0.2460 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7305 -0.5197 0.0000 C.ar 1 <1> -0.0900 8 C8_____ 1.7133 -1.5005 0.0000 C.ar 1 <1> -0.0700 9 C9_____ 3.0421 -1.1092 0.0000 C.ar 1 <1> -0.1800 10 C10____ 3.3680 0.2421 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.4187 1.2433 0.0000 C.ar 1 <1> -0.0960 12 C12____ 1.1097 0.8180 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0030 1.6421 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2442 -2.3578 0.0000 Cl 1 <1> 0.1730 15 Cl15____ -5.0821 0.7061 0.0000 Cl 1 <1> 0.2270 16 Cl16____ -2.7849 2.9379 0.0000 Cl 1 <1> 0.2500 17 Cl17____ 5.0585 0.6945 0.0000 Cl 1 <1> 0.1210 18 H18____ 3.8338 -1.8497 0.0000 H 1 <1> 0.2450 19 H19____ -1.4635 -2.5506 0.0000 H 1 <1> 0.2710 20 H20____ 1.4584 -2.5541 0.0000 H 1 <1> 0.2430 21 H21____ 2.6808 2.2951 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF17_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF17_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0502 -2.1674 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7280 -2.5645 0.0000 C.ar 1 <1> -0.0130 3 C3_____ -0.7481 -1.5882 0.0000 C.ar 1 <1> -0.0700 4 C4_____ -1.1239 -0.2493 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4355 0.1574 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.4137 -0.8240 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7105 -1.5897 0.0000 C.ar 1 <1> -0.0900 8 C8_____ 1.6933 -2.5705 0.0000 C.ar 1 <1> -0.0700 9 C9_____ 3.0221 -2.1792 0.0000 C.ar 1 <1> -0.1800 10 C10____ 3.3480 -0.8279 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.3987 0.1733 0.0000 C.ar 1 <1> -0.0960 12 C12____ 1.0897 -0.2520 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0230 0.5721 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2642 -3.4278 0.0000 Cl 1 <1> 0.1730 15 Cl15____ -5.1021 -0.3639 0.0000 Cl 1 <1> 0.2270 16 Cl16____ -2.8049 1.8679 0.0000 Cl 1 <1> 0.2500 17 Cl17____ 5.0385 -0.3755 0.0000 Cl 1 <1> 0.1210 18 H18____ 3.8138 -2.9197 0.0000 H 1 <1> 0.2450 19 H19____ -1.4835 -3.6206 0.0000 H 1 <1> 0.2710 20 H20____ 1.4384 -3.6241 0.0000 H 1 <1> 0.2430 21 H21____ 2.6608 1.2251 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF17_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF17_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0502 -1.0974 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7280 -1.4945 0.0000 C.ar 1 <1> -0.0130 3 C3_____ -0.7481 -0.5182 0.0000 C.ar 1 <1> -0.0700 4 C4_____ -1.1239 0.8207 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4355 1.2274 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.4137 0.2460 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7105 -0.5197 0.0000 C.ar 1 <1> -0.0900 8 C8_____ 1.6933 -1.5005 0.0000 C.ar 1 <1> -0.0700 9 C9_____ 3.0221 -1.1092 0.0000 C.ar 1 <1> -0.1800 10 C10____ 3.3480 0.2421 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.3987 1.2433 0.0000 C.ar 1 <1> -0.0960 12 C12____ 1.0897 0.8180 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0230 1.6421 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2642 -2.3578 0.0000 Cl 1 <1> 0.1730 15 Cl15____ -5.1021 0.7061 0.0000 Cl 1 <1> 0.2270 16 Cl16____ -2.8049 2.9379 0.0000 Cl 1 <1> 0.2500 17 Cl17____ 5.0385 0.6945 0.0000 Cl 1 <1> 0.1210 18 H18____ 3.8138 -1.8497 0.0000 H 1 <1> 0.2450 19 H19____ -1.4835 -2.5506 0.0000 H 1 <1> 0.2710 20 H20____ 1.4384 -2.5541 0.0000 H 1 <1> 0.2430 21 H21____ 2.6608 2.2951 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF17_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF17_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0302 -2.1674 0.0000 C.ar 1 <1> -0.3260 2 C2_____ -1.7080 -2.5645 0.0000 C.ar 1 <1> -0.0130 3 C3_____ -0.7281 -1.5882 0.0000 C.ar 1 <1> -0.0700 4 C4_____ -1.1039 -0.2493 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4155 0.1574 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.3937 -0.8240 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7305 -1.5897 0.0000 C.ar 1 <1> -0.0900 8 C8_____ 1.7133 -2.5705 0.0000 C.ar 1 <1> -0.0700 9 C9_____ 3.0421 -2.1792 0.0000 C.ar 1 <1> -0.1800 10 C10____ 3.3680 -0.8279 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.4187 0.1733 0.0000 C.ar 1 <1> -0.0960 12 C12____ 1.1097 -0.2520 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0030 0.5721 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2442 -3.4278 0.0000 Cl 1 <1> 0.1730 15 Cl15____ -5.0821 -0.3639 0.0000 Cl 1 <1> 0.2270 16 Cl16____ -2.7849 1.8679 0.0000 Cl 1 <1> 0.2500 17 Cl17____ 5.0585 -0.3755 0.0000 Cl 1 <1> 0.1210 18 H18____ 3.8338 -2.9197 0.0000 H 1 <1> 0.2450 19 H19____ -1.4635 -3.6206 0.0000 H 1 <1> 0.2710 20 H20____ 1.4584 -3.6241 0.0000 H 1 <1> 0.2430 21 H21____ 2.6808 1.2251 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF17_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF17_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0368 -1.0898 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 1.7156 -1.4903 0.0000 C.ar 1 <1> -0.0130 3 C3_____ 0.7333 -0.5164 0.0000 C.ar 1 <1> -0.0700 4 C4_____ 1.1058 0.8234 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.4164 1.2334 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3970 0.2545 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7253 -0.5215 0.0000 C.ar 1 <1> -0.0900 8 C8_____ -1.7056 -1.5048 0.0000 C.ar 1 <1> -0.0700 9 C9_____ -3.0355 -1.1168 0.0000 C.ar 1 <1> -0.1800 10 C10____ -3.3647 0.2337 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.4179 1.2373 0.0000 C.ar 1 <1> -0.0960 12 C12____ -1.1078 0.8153 0.0000 C.ar 1 <1> 0.2960 13 O13____ 0.0029 1.6421 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 4.2540 -2.3472 0.0000 Cl 1 <1> 0.1730 15 Cl15____ 5.0843 0.7188 0.0000 Cl 1 <1> 0.2270 16 Cl16____ 2.7814 2.9449 0.0000 Cl 1 <1> 0.2500 17 Cl17____ -5.0563 0.6819 0.0000 Cl 1 <1> 0.1210 18 H18____ -3.8253 -1.8592 0.0000 H 1 <1> 0.2450 19 H19____ 1.4738 -2.5470 0.0000 H 1 <1> 0.2710 20 H20____ -1.4481 -2.5578 0.0000 H 1 <1> 0.2430 21 H21____ -2.6826 2.2885 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF17_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF17_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0168 -2.1598 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 1.6956 -2.5603 0.0000 C.ar 1 <1> -0.0130 3 C3_____ 0.7133 -1.5864 0.0000 C.ar 1 <1> -0.0700 4 C4_____ 1.0858 -0.2466 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.3964 0.1634 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3770 -0.8155 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7453 -1.5915 0.0000 C.ar 1 <1> -0.0900 8 C8_____ -1.7256 -2.5748 0.0000 C.ar 1 <1> -0.0700 9 C9_____ -3.0555 -2.1868 0.0000 C.ar 1 <1> -0.1800 10 C10____ -3.3847 -0.8363 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.4379 0.1673 0.0000 C.ar 1 <1> -0.0960 12 C12____ -1.1278 -0.2547 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0171 0.5721 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 4.2340 -3.4172 0.0000 Cl 1 <1> 0.1730 15 Cl15____ 5.0643 -0.3512 0.0000 Cl 1 <1> 0.2270 16 Cl16____ 2.7614 1.8749 0.0000 Cl 1 <1> 0.2500 17 Cl17____ -5.0763 -0.3881 0.0000 Cl 1 <1> 0.1210 18 H18____ -3.8453 -2.9292 0.0000 H 1 <1> 0.2450 19 H19____ 1.4538 -3.6170 0.0000 H 1 <1> 0.2710 20 H20____ -1.4681 -3.6278 0.0000 H 1 <1> 0.2430 21 H21____ -2.7026 1.2185 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF17_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF17_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0168 -1.0898 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 1.6956 -1.4903 0.0000 C.ar 1 <1> -0.0130 3 C3_____ 0.7133 -0.5164 0.0000 C.ar 1 <1> -0.0700 4 C4_____ 1.0858 0.8234 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.3964 1.2334 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3770 0.2545 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7453 -0.5215 0.0000 C.ar 1 <1> -0.0900 8 C8_____ -1.7256 -1.5048 0.0000 C.ar 1 <1> -0.0700 9 C9_____ -3.0555 -1.1168 0.0000 C.ar 1 <1> -0.1800 10 C10____ -3.3847 0.2337 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.4379 1.2373 0.0000 C.ar 1 <1> -0.0960 12 C12____ -1.1278 0.8153 0.0000 C.ar 1 <1> 0.2960 13 O13____ -0.0171 1.6421 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 4.2340 -2.3472 0.0000 Cl 1 <1> 0.1730 15 Cl15____ 5.0643 0.7188 0.0000 Cl 1 <1> 0.2270 16 Cl16____ 2.7614 2.9449 0.0000 Cl 1 <1> 0.2500 17 Cl17____ -5.0763 0.6819 0.0000 Cl 1 <1> 0.1210 18 H18____ -3.8453 -1.8592 0.0000 H 1 <1> 0.2450 19 H19____ 1.4538 -2.5470 0.0000 H 1 <1> 0.2710 20 H20____ -1.4681 -2.5578 0.0000 H 1 <1> 0.2430 21 H21____ -2.7026 2.2885 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF17_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF17_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0368 -2.1598 0.0000 C.ar 1 <1> -0.3260 2 C2_____ 1.7156 -2.5603 0.0000 C.ar 1 <1> -0.0130 3 C3_____ 0.7333 -1.5864 0.0000 C.ar 1 <1> -0.0700 4 C4_____ 1.1058 -0.2466 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.4164 0.1634 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3970 -0.8155 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7253 -1.5915 0.0000 C.ar 1 <1> -0.0900 8 C8_____ -1.7056 -2.5748 0.0000 C.ar 1 <1> -0.0700 9 C9_____ -3.0355 -2.1868 0.0000 C.ar 1 <1> -0.1800 10 C10____ -3.3647 -0.8363 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.4179 0.1673 0.0000 C.ar 1 <1> -0.0960 12 C12____ -1.1078 -0.2547 0.0000 C.ar 1 <1> 0.2960 13 O13____ 0.0029 0.5721 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 4.2540 -3.4172 0.0000 Cl 1 <1> 0.1730 15 Cl15____ 5.0843 -0.3512 0.0000 Cl 1 <1> 0.2270 16 Cl16____ 2.7814 1.8749 0.0000 Cl 1 <1> 0.2500 17 Cl17____ -5.0563 -0.3881 0.0000 Cl 1 <1> 0.1210 18 H18____ -3.8253 -2.9292 0.0000 H 1 <1> 0.2450 19 H19____ 1.4738 -3.6170 0.0000 H 1 <1> 0.2710 20 H20____ -1.4481 -3.6278 0.0000 H 1 <1> 0.2430 21 H21____ -2.6826 1.2185 0.0000 H 1 <1> 0.2810 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF18_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF18_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0307 0.8330 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 1.7079 1.2277 0.0000 C.ar 1 <1> -0.0120 3 C3_____ 0.7301 0.2492 0.0000 C.ar 1 <1> -0.0730 4 C4_____ 1.1075 -1.0892 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 2.4202 -1.4932 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3963 -0.5101 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7285 0.2473 0.0000 C.ar 1 <1> -0.0950 8 C8_____ -1.7054 1.2345 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.0203 0.8218 0.0000 C.ar 1 <1> -0.3550 10 C10____ -3.3881 -0.5187 0.0000 C.ar 1 <1> -0.1480 11 C11____ -2.4178 -1.5089 0.0000 C.ar 1 <1> -0.1490 12 C12____ -1.1069 -1.0905 0.0000 C.ar 1 <1> 0.3020 13 O13____ 0.0087 -1.9122 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 4.2428 2.0953 0.0000 Cl 1 <1> 0.1740 15 H15____ 1.4614 2.2833 0.0000 H 1 <1> 0.2720 16 Cl16____ 5.0855 -0.9672 0.0000 Cl 1 <1> 0.2280 17 Cl17____ 2.7926 -3.2031 0.0000 Cl 1 <1> 0.2490 18 Cl18____ -4.2822 2.0342 0.0000 Cl 1 <1> 0.1110 19 H19____ -4.4388 -0.7852 0.0000 H 1 <1> 0.2490 20 H20____ -1.4562 2.2895 0.0000 H 1 <1> 0.2650 21 H21____ -2.6744 -2.5621 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF18_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF18_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2307 0.6030 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 0.9079 0.9977 0.0000 C.ar 1 <1> -0.0120 3 C3_____ -0.0699 0.0192 0.0000 C.ar 1 <1> -0.0730 4 C4_____ 0.3075 -1.3192 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 1.6202 -1.7232 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 2.5963 -0.7401 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -1.5285 0.0173 0.0000 C.ar 1 <1> -0.0950 8 C8_____ -2.5054 1.0045 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.8203 0.5918 0.0000 C.ar 1 <1> -0.3550 10 C10____ -4.1881 -0.7487 0.0000 C.ar 1 <1> -0.1480 11 C11____ -3.2178 -1.7389 0.0000 C.ar 1 <1> -0.1490 12 C12____ -1.9069 -1.3205 0.0000 C.ar 1 <1> 0.3020 13 O13____ -0.7913 -2.1422 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 3.4428 1.8653 0.0000 Cl 1 <1> 0.1740 15 H15____ 0.6614 2.0533 0.0000 H 1 <1> 0.2720 16 Cl16____ 4.2855 -1.1972 0.0000 Cl 1 <1> 0.2280 17 Cl17____ 1.9926 -3.4331 0.0000 Cl 1 <1> 0.2490 18 Cl18____ -5.0822 1.8042 0.0000 Cl 1 <1> 0.1110 19 H19____ -5.2388 -1.0152 0.0000 H 1 <1> 0.2490 20 H20____ -2.2562 2.0595 0.0000 H 1 <1> 0.2650 21 H21____ -3.4744 -2.7921 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF18_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF18_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2307 0.8330 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 0.9079 1.2277 0.0000 C.ar 1 <1> -0.0120 3 C3_____ -0.0699 0.2492 0.0000 C.ar 1 <1> -0.0730 4 C4_____ 0.3075 -1.0892 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 1.6202 -1.4932 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 2.5963 -0.5101 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -1.5285 0.2473 0.0000 C.ar 1 <1> -0.0950 8 C8_____ -2.5054 1.2345 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.8203 0.8218 0.0000 C.ar 1 <1> -0.3550 10 C10____ -4.1881 -0.5187 0.0000 C.ar 1 <1> -0.1480 11 C11____ -3.2178 -1.5089 0.0000 C.ar 1 <1> -0.1490 12 C12____ -1.9069 -1.0905 0.0000 C.ar 1 <1> 0.3020 13 O13____ -0.7913 -1.9122 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 3.4428 2.0953 0.0000 Cl 1 <1> 0.1740 15 H15____ 0.6614 2.2833 0.0000 H 1 <1> 0.2720 16 Cl16____ 4.2855 -0.9672 0.0000 Cl 1 <1> 0.2280 17 Cl17____ 1.9926 -3.2031 0.0000 Cl 1 <1> 0.2490 18 Cl18____ -5.0822 2.0342 0.0000 Cl 1 <1> 0.1110 19 H19____ -5.2388 -0.7852 0.0000 H 1 <1> 0.2490 20 H20____ -2.2562 2.2895 0.0000 H 1 <1> 0.2650 21 H21____ -3.4744 -2.5621 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF18_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF18_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0307 0.6030 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 1.7079 0.9977 0.0000 C.ar 1 <1> -0.0120 3 C3_____ 0.7301 0.0192 0.0000 C.ar 1 <1> -0.0730 4 C4_____ 1.1075 -1.3192 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 2.4202 -1.7232 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3963 -0.7401 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7285 0.0173 0.0000 C.ar 1 <1> -0.0950 8 C8_____ -1.7054 1.0045 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.0203 0.5918 0.0000 C.ar 1 <1> -0.3550 10 C10____ -3.3881 -0.7487 0.0000 C.ar 1 <1> -0.1480 11 C11____ -2.4178 -1.7389 0.0000 C.ar 1 <1> -0.1490 12 C12____ -1.1069 -1.3205 0.0000 C.ar 1 <1> 0.3020 13 O13____ 0.0087 -2.1422 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 4.2428 1.8653 0.0000 Cl 1 <1> 0.1740 15 H15____ 1.4614 2.0533 0.0000 H 1 <1> 0.2720 16 Cl16____ 5.0855 -1.1972 0.0000 Cl 1 <1> 0.2280 17 Cl17____ 2.7926 -3.4331 0.0000 Cl 1 <1> 0.2490 18 Cl18____ -4.2822 1.8042 0.0000 Cl 1 <1> 0.1110 19 H19____ -4.4388 -1.0152 0.0000 H 1 <1> 0.2490 20 H20____ -1.4562 2.0595 0.0000 H 1 <1> 0.2650 21 H21____ -2.6744 -2.7921 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF18_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF18_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0278 0.8342 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7049 1.2284 0.0000 C.ar 1 <1> -0.0120 3 C3_____ -0.7275 0.2495 0.0000 C.ar 1 <1> -0.0730 4 C4_____ -1.1054 -1.0888 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4183 -1.4922 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.3940 -0.5088 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7311 0.2471 0.0000 C.ar 1 <1> -0.0950 8 C8_____ 1.7084 1.2338 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0231 0.8206 0.0000 C.ar 1 <1> -0.3550 10 C10____ 3.3904 -0.5200 0.0000 C.ar 1 <1> -0.1480 11 C11____ 2.4198 -1.5098 0.0000 C.ar 1 <1> -0.1490 12 C12____ 1.1090 -1.0910 0.0000 C.ar 1 <1> 0.3020 13 O13____ -0.0069 -1.9122 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2394 2.0969 0.0000 Cl 1 <1> 0.1740 15 H15____ -1.4580 2.2839 0.0000 H 1 <1> 0.2720 16 Cl16____ -5.0834 -0.9653 0.0000 Cl 1 <1> 0.2280 17 Cl17____ -2.7913 -3.2020 0.0000 Cl 1 <1> 0.2490 18 Cl18____ 4.2856 2.0325 0.0000 Cl 1 <1> 0.1110 19 H19____ 4.4410 -0.7869 0.0000 H 1 <1> 0.2490 20 H20____ 1.4596 2.2889 0.0000 H 1 <1> 0.2650 21 H21____ 2.6759 -2.5631 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF18_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF18_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0478 0.6042 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7249 0.9984 0.0000 C.ar 1 <1> -0.0120 3 C3_____ -0.7475 0.0195 0.0000 C.ar 1 <1> -0.0730 4 C4_____ -1.1254 -1.3188 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4383 -1.7222 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.4140 -0.7388 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7111 0.0171 0.0000 C.ar 1 <1> -0.0950 8 C8_____ 1.6884 1.0038 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0031 0.5906 0.0000 C.ar 1 <1> -0.3550 10 C10____ 3.3704 -0.7500 0.0000 C.ar 1 <1> -0.1480 11 C11____ 2.3998 -1.7398 0.0000 C.ar 1 <1> -0.1490 12 C12____ 1.0890 -1.3210 0.0000 C.ar 1 <1> 0.3020 13 O13____ -0.0269 -2.1422 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2594 1.8669 0.0000 Cl 1 <1> 0.1740 15 H15____ -1.4780 2.0539 0.0000 H 1 <1> 0.2720 16 Cl16____ -5.1034 -1.1953 0.0000 Cl 1 <1> 0.2280 17 Cl17____ -2.8113 -3.4320 0.0000 Cl 1 <1> 0.2490 18 Cl18____ 4.2656 1.8025 0.0000 Cl 1 <1> 0.1110 19 H19____ 4.4210 -1.0169 0.0000 H 1 <1> 0.2490 20 H20____ 1.4396 2.0589 0.0000 H 1 <1> 0.2650 21 H21____ 2.6559 -2.7931 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF18_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF18_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0478 0.8342 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7249 1.2284 0.0000 C.ar 1 <1> -0.0120 3 C3_____ -0.7475 0.2495 0.0000 C.ar 1 <1> -0.0730 4 C4_____ -1.1254 -1.0888 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4383 -1.4922 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.4140 -0.5088 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7111 0.2471 0.0000 C.ar 1 <1> -0.0950 8 C8_____ 1.6884 1.2338 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0031 0.8206 0.0000 C.ar 1 <1> -0.3550 10 C10____ 3.3704 -0.5200 0.0000 C.ar 1 <1> -0.1480 11 C11____ 2.3998 -1.5098 0.0000 C.ar 1 <1> -0.1490 12 C12____ 1.0890 -1.0910 0.0000 C.ar 1 <1> 0.3020 13 O13____ -0.0269 -1.9122 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2594 2.0969 0.0000 Cl 1 <1> 0.1740 15 H15____ -1.4780 2.2839 0.0000 H 1 <1> 0.2720 16 Cl16____ -5.1034 -0.9653 0.0000 Cl 1 <1> 0.2280 17 Cl17____ -2.8113 -3.2020 0.0000 Cl 1 <1> 0.2490 18 Cl18____ 4.2656 2.0325 0.0000 Cl 1 <1> 0.1110 19 H19____ 4.4210 -0.7869 0.0000 H 1 <1> 0.2490 20 H20____ 1.4396 2.2889 0.0000 H 1 <1> 0.2650 21 H21____ 2.6559 -2.5631 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF18_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF18_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0478 0.6042 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7249 0.9984 0.0000 C.ar 1 <1> -0.0120 3 C3_____ -0.7475 0.0195 0.0000 C.ar 1 <1> -0.0730 4 C4_____ -1.1254 -1.3188 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4383 -1.7222 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.4140 -0.7388 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7111 0.0171 0.0000 C.ar 1 <1> -0.0950 8 C8_____ 1.6884 1.0038 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0031 0.5906 0.0000 C.ar 1 <1> -0.3550 10 C10____ 3.3704 -0.7500 0.0000 C.ar 1 <1> -0.1480 11 C11____ 2.3998 -1.7398 0.0000 C.ar 1 <1> -0.1490 12 C12____ 1.0890 -1.3210 0.0000 C.ar 1 <1> 0.3020 13 O13____ -0.0269 -2.1422 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2594 1.8669 0.0000 Cl 1 <1> 0.1740 15 H15____ -1.4780 2.0539 0.0000 H 1 <1> 0.2720 16 Cl16____ -5.1034 -1.1953 0.0000 Cl 1 <1> 0.2280 17 Cl17____ -2.8113 -3.4320 0.0000 Cl 1 <1> 0.2490 18 Cl18____ 4.2656 1.8025 0.0000 Cl 1 <1> 0.1110 19 H19____ 4.4210 -1.0169 0.0000 H 1 <1> 0.2490 20 H20____ 1.4396 2.0589 0.0000 H 1 <1> 0.2650 21 H21____ 2.6559 -2.7931 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF18_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF18_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0294 -1.0992 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7071 -1.4955 0.0000 C.ar 1 <1> -0.0120 3 C3_____ -0.7281 -0.5183 0.0000 C.ar 1 <1> -0.0730 4 C4_____ -1.1038 0.8207 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4161 1.2263 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.3933 0.2444 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7305 -0.5182 0.0000 C.ar 1 <1> -0.0950 8 C8_____ 1.7062 -1.5065 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0216 -1.0955 0.0000 C.ar 1 <1> -0.3550 10 C10____ 3.3910 0.2445 0.0000 C.ar 1 <1> -0.1480 11 C11____ 2.4220 1.2359 0.0000 C.ar 1 <1> -0.1490 12 C12____ 1.1106 0.8192 0.0000 C.ar 1 <1> 0.3020 13 O13____ -0.0040 1.6423 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2431 -2.3599 0.0000 Cl 1 <1> 0.1740 15 H15____ -1.4619 -2.5514 0.0000 H 1 <1> 0.2720 16 Cl16____ -5.0820 0.7036 0.0000 Cl 1 <1> 0.2280 17 Cl17____ -2.7863 2.9366 0.0000 Cl 1 <1> 0.2490 18 Cl18____ 4.2820 -2.3095 0.0000 Cl 1 <1> 0.1110 19 H19____ 4.4421 0.5097 0.0000 H 1 <1> 0.2490 20 H20____ 1.4557 -2.5612 0.0000 H 1 <1> 0.2650 21 H21____ 2.6799 2.2888 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF18_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF18_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0494 -2.1692 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7271 -2.5655 0.0000 C.ar 1 <1> -0.0120 3 C3_____ -0.7481 -1.5883 0.0000 C.ar 1 <1> -0.0730 4 C4_____ -1.1238 -0.2493 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4361 0.1563 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.4133 -0.8256 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7105 -1.5882 0.0000 C.ar 1 <1> -0.0950 8 C8_____ 1.6862 -2.5765 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0016 -2.1655 0.0000 C.ar 1 <1> -0.3550 10 C10____ 3.3710 -0.8255 0.0000 C.ar 1 <1> -0.1480 11 C11____ 2.4020 0.1659 0.0000 C.ar 1 <1> -0.1490 12 C12____ 1.0906 -0.2508 0.0000 C.ar 1 <1> 0.3020 13 O13____ -0.0240 0.5723 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2631 -3.4299 0.0000 Cl 1 <1> 0.1740 15 H15____ -1.4819 -3.6214 0.0000 H 1 <1> 0.2720 16 Cl16____ -5.1020 -0.3664 0.0000 Cl 1 <1> 0.2280 17 Cl17____ -2.8063 1.8666 0.0000 Cl 1 <1> 0.2490 18 Cl18____ 4.2620 -3.3795 0.0000 Cl 1 <1> 0.1110 19 H19____ 4.4221 -0.5603 0.0000 H 1 <1> 0.2490 20 H20____ 1.4357 -3.6312 0.0000 H 1 <1> 0.2650 21 H21____ 2.6599 1.2188 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF18_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:14 2003 @MOLECULE PCDF18_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0494 -1.0992 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7271 -1.4955 0.0000 C.ar 1 <1> -0.0120 3 C3_____ -0.7481 -0.5183 0.0000 C.ar 1 <1> -0.0730 4 C4_____ -1.1238 0.8207 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4361 1.2263 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.4133 0.2444 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7105 -0.5182 0.0000 C.ar 1 <1> -0.0950 8 C8_____ 1.6862 -1.5065 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0016 -1.0955 0.0000 C.ar 1 <1> -0.3550 10 C10____ 3.3710 0.2445 0.0000 C.ar 1 <1> -0.1480 11 C11____ 2.4020 1.2359 0.0000 C.ar 1 <1> -0.1490 12 C12____ 1.0906 0.8192 0.0000 C.ar 1 <1> 0.3020 13 O13____ -0.0240 1.6423 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2631 -2.3599 0.0000 Cl 1 <1> 0.1740 15 H15____ -1.4819 -2.5514 0.0000 H 1 <1> 0.2720 16 Cl16____ -5.1020 0.7036 0.0000 Cl 1 <1> 0.2280 17 Cl17____ -2.8063 2.9366 0.0000 Cl 1 <1> 0.2490 18 Cl18____ 4.2620 -2.3095 0.0000 Cl 1 <1> 0.1110 19 H19____ 4.4221 0.5097 0.0000 H 1 <1> 0.2490 20 H20____ 1.4357 -2.5612 0.0000 H 1 <1> 0.2650 21 H21____ 2.6599 2.2888 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF18_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:14 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF18_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0294 -2.1692 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7071 -2.5655 0.0000 C.ar 1 <1> -0.0120 3 C3_____ -0.7281 -1.5883 0.0000 C.ar 1 <1> -0.0730 4 C4_____ -1.1038 -0.2493 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4161 0.1563 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.3933 -0.8256 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7305 -1.5882 0.0000 C.ar 1 <1> -0.0950 8 C8_____ 1.7062 -2.5765 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0216 -2.1655 0.0000 C.ar 1 <1> -0.3550 10 C10____ 3.3910 -0.8255 0.0000 C.ar 1 <1> -0.1480 11 C11____ 2.4220 0.1659 0.0000 C.ar 1 <1> -0.1490 12 C12____ 1.1106 -0.2508 0.0000 C.ar 1 <1> 0.3020 13 O13____ -0.0040 0.5723 0.0000 O.3 1 <1> -0.7440 14 Cl14____ -4.2431 -3.4299 0.0000 Cl 1 <1> 0.1740 15 H15____ -1.4619 -3.6214 0.0000 H 1 <1> 0.2720 16 Cl16____ -5.0820 -0.3664 0.0000 Cl 1 <1> 0.2280 17 Cl17____ -2.7863 1.8666 0.0000 Cl 1 <1> 0.2490 18 Cl18____ 4.2820 -3.3795 0.0000 Cl 1 <1> 0.1110 19 H19____ 4.4421 -0.5603 0.0000 H 1 <1> 0.2490 20 H20____ 1.4557 -3.6312 0.0000 H 1 <1> 0.2650 21 H21____ 2.6799 1.2188 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF18_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF18_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0315 -1.1004 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 1.7091 -1.4962 0.0000 C.ar 1 <1> -0.0120 3 C3_____ 0.7305 -0.5185 0.0000 C.ar 1 <1> -0.0730 4 C4_____ 1.1066 0.8202 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 2.4191 1.2253 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3960 0.2430 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7282 -0.5179 0.0000 C.ar 1 <1> -0.0950 8 C8_____ -1.7042 -1.5059 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.0195 -1.0943 0.0000 C.ar 1 <1> -0.3550 10 C10____ -3.3884 0.2458 0.0000 C.ar 1 <1> -0.1480 11 C11____ -2.4190 1.2369 0.0000 C.ar 1 <1> -0.1490 12 C12____ -1.1077 0.8196 0.0000 C.ar 1 <1> 0.3020 13 O13____ 0.0071 1.6423 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 4.2447 -2.3616 0.0000 Cl 1 <1> 0.1740 15 H15____ 1.4635 -2.5520 0.0000 H 1 <1> 0.2720 16 Cl16____ 5.0848 0.7017 0.0000 Cl 1 <1> 0.2280 17 Cl17____ 2.7900 2.9356 0.0000 Cl 1 <1> 0.2490 18 Cl18____ -4.2804 -2.3078 0.0000 Cl 1 <1> 0.1110 19 H19____ -4.4394 0.5114 0.0000 H 1 <1> 0.2490 20 H20____ -1.4542 -2.5607 0.0000 H 1 <1> 0.2650 21 H21____ -2.6765 2.2899 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF18_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF18_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2315 -2.1704 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 0.9091 -2.5662 0.0000 C.ar 1 <1> -0.0120 3 C3_____ -0.0695 -1.5885 0.0000 C.ar 1 <1> -0.0730 4 C4_____ 0.3066 -0.2498 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 1.6191 0.1553 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 2.5960 -0.8270 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -1.5282 -1.5879 0.0000 C.ar 1 <1> -0.0950 8 C8_____ -2.5042 -2.5759 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.8195 -2.1643 0.0000 C.ar 1 <1> -0.3550 10 C10____ -4.1884 -0.8242 0.0000 C.ar 1 <1> -0.1480 11 C11____ -3.2190 0.1669 0.0000 C.ar 1 <1> -0.1490 12 C12____ -1.9077 -0.2504 0.0000 C.ar 1 <1> 0.3020 13 O13____ -0.7929 0.5723 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 3.4447 -3.4316 0.0000 Cl 1 <1> 0.1740 15 H15____ 0.6635 -3.6220 0.0000 H 1 <1> 0.2720 16 Cl16____ 4.2848 -0.3683 0.0000 Cl 1 <1> 0.2280 17 Cl17____ 1.9900 1.8656 0.0000 Cl 1 <1> 0.2490 18 Cl18____ -5.0804 -3.3778 0.0000 Cl 1 <1> 0.1110 19 H19____ -5.2394 -0.5586 0.0000 H 1 <1> 0.2490 20 H20____ -2.2542 -3.6307 0.0000 H 1 <1> 0.2650 21 H21____ -3.4765 1.2199 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF18_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF18_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2315 -1.1004 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 0.9091 -1.4962 0.0000 C.ar 1 <1> -0.0120 3 C3_____ -0.0695 -0.5185 0.0000 C.ar 1 <1> -0.0730 4 C4_____ 0.3066 0.8202 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 1.6191 1.2253 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 2.5960 0.2430 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -1.5282 -0.5179 0.0000 C.ar 1 <1> -0.0950 8 C8_____ -2.5042 -1.5059 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.8195 -1.0943 0.0000 C.ar 1 <1> -0.3550 10 C10____ -4.1884 0.2458 0.0000 C.ar 1 <1> -0.1480 11 C11____ -3.2190 1.2369 0.0000 C.ar 1 <1> -0.1490 12 C12____ -1.9077 0.8196 0.0000 C.ar 1 <1> 0.3020 13 O13____ -0.7929 1.6423 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 3.4447 -2.3616 0.0000 Cl 1 <1> 0.1740 15 H15____ 0.6635 -2.5520 0.0000 H 1 <1> 0.2720 16 Cl16____ 4.2848 0.7017 0.0000 Cl 1 <1> 0.2280 17 Cl17____ 1.9900 2.9356 0.0000 Cl 1 <1> 0.2490 18 Cl18____ -5.0804 -2.3078 0.0000 Cl 1 <1> 0.1110 19 H19____ -5.2394 0.5114 0.0000 H 1 <1> 0.2490 20 H20____ -2.2542 -2.5607 0.0000 H 1 <1> 0.2650 21 H21____ -3.4765 2.2899 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF18_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF18_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0315 -2.1704 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 1.7091 -2.5662 0.0000 C.ar 1 <1> -0.0120 3 C3_____ 0.7305 -1.5885 0.0000 C.ar 1 <1> -0.0730 4 C4_____ 1.1066 -0.2498 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 2.4191 0.1553 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3960 -0.8270 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7282 -1.5879 0.0000 C.ar 1 <1> -0.0950 8 C8_____ -1.7042 -2.5759 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.0195 -2.1643 0.0000 C.ar 1 <1> -0.3550 10 C10____ -3.3884 -0.8242 0.0000 C.ar 1 <1> -0.1480 11 C11____ -2.4190 0.1669 0.0000 C.ar 1 <1> -0.1490 12 C12____ -1.1077 -0.2504 0.0000 C.ar 1 <1> 0.3020 13 O13____ 0.0071 0.5723 0.0000 O.3 1 <1> -0.7440 14 Cl14____ 4.2447 -3.4316 0.0000 Cl 1 <1> 0.1740 15 H15____ 1.4635 -3.6220 0.0000 H 1 <1> 0.2720 16 Cl16____ 5.0848 -0.3683 0.0000 Cl 1 <1> 0.2280 17 Cl17____ 2.7900 1.8656 0.0000 Cl 1 <1> 0.2490 18 Cl18____ -4.2804 -3.3778 0.0000 Cl 1 <1> 0.1110 19 H19____ -4.4394 -0.5586 0.0000 H 1 <1> 0.2490 20 H20____ -1.4542 -3.6307 0.0000 H 1 <1> 0.2650 21 H21____ -2.6765 1.2199 0.0000 H 1 <1> 0.2600 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF19_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF19_A 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 3.0313 0.8309 0.0000 C.ar 1 <1> -0.3260 2 C2 1.7060 1.2232 0.0000 C.ar 1 <1> -0.0190 3 C3 0.7272 0.2431 0.0000 C.ar 1 <1> -0.0980 4 C4 1.1088 -1.0935 0.0000 C.ar 1 <1> 0.3070 5 C5 2.4188 -1.5063 0.0000 C.ar 1 <1> -0.0930 6 C6 3.3820 -0.5138 0.0000 C.ar 1 <1> -0.3010 7 C7 -0.7319 0.2437 0.0000 C.ar 1 <1> -0.0710 8 C8 -1.7062 1.2312 0.0000 C.ar 1 <1> -0.0120 9 C9 -3.0228 0.8223 0.0000 C.ar 1 <1> -0.3550 10 C10 -3.3937 -0.5156 0.0000 C.ar 1 <1> -0.1030 11 C11 -2.4189 -1.4937 0.0000 C.ar 1 <1> -0.3350 12 C12 -1.1040 -1.0990 0.0000 C.ar 1 <1> 0.3760 13 O1 0.0014 -1.9190 0.0000 O.3 1 <1> -0.7430 14 Cl1 4.2814 2.1204 0.0000 Cl 1 <1> 0.1700 15 Cl2 -2.8639 -3.2234 0.0000 Cl 1 <1> 0.2040 16 Cl3 5.0987 -1.0287 0.0000 Cl 1 <1> 0.1790 17 Cl4 -4.3248 2.0710 0.0000 Cl 1 <1> 0.1260 18 H1 2.6833 -2.5418 0.0000 H 1 <1> 0.2850 19 H2 1.4618 2.2652 0.0000 H 1 <1> 0.2690 20 H3 -1.4574 2.2721 0.0000 H 1 <1> 0.2690 21 H4 -4.4271 -0.7896 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 # Name: PCDF19_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF19_ATL 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 2.2813 0.5909 0.0000 C.ar 1 <1> -0.3260 2 C2 0.9560 0.9832 0.0000 C.ar 1 <1> -0.0190 3 C3 -0.0228 0.0031 0.0000 C.ar 1 <1> -0.0980 4 C4 0.3588 -1.3335 0.0000 C.ar 1 <1> 0.3070 5 C5 1.6688 -1.7463 0.0000 C.ar 1 <1> -0.0930 6 C6 2.6320 -0.7538 0.0000 C.ar 1 <1> -0.3010 7 C7 -1.4819 0.0037 0.0000 C.ar 1 <1> -0.0710 8 C8 -2.4562 0.9912 0.0000 C.ar 1 <1> -0.0120 9 C9 -3.7728 0.5823 0.0000 C.ar 1 <1> -0.3550 10 C10 -4.1437 -0.7556 0.0000 C.ar 1 <1> -0.1030 11 C11 -3.1689 -1.7337 0.0000 C.ar 1 <1> -0.3350 12 C12 -1.8540 -1.3390 0.0000 C.ar 1 <1> 0.3760 13 O1 -0.7486 -2.1590 0.0000 O.3 1 <1> -0.7430 14 Cl1 3.5314 1.8804 0.0000 Cl 1 <1> 0.1700 15 Cl2 -3.6139 -3.4634 0.0000 Cl 1 <1> 0.2040 16 Cl3 4.3487 -1.2687 0.0000 Cl 1 <1> 0.1790 17 Cl4 -5.0748 1.8310 0.0000 Cl 1 <1> 0.1260 18 H1 1.9333 -2.7818 0.0000 H 1 <1> 0.2850 19 H2 0.7118 2.0252 0.0000 H 1 <1> 0.2690 20 H3 -2.2074 2.0321 0.0000 H 1 <1> 0.2690 21 H4 -5.1771 -1.0296 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 # Name: PCDF19_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF19_AL 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 2.2813 0.8309 0.0000 C.ar 1 <1> -0.3260 2 C2 0.9560 1.2232 0.0000 C.ar 1 <1> -0.0190 3 C3 -0.0228 0.2431 0.0000 C.ar 1 <1> -0.0980 4 C4 0.3588 -1.0935 0.0000 C.ar 1 <1> 0.3070 5 C5 1.6688 -1.5063 0.0000 C.ar 1 <1> -0.0930 6 C6 2.6320 -0.5138 0.0000 C.ar 1 <1> -0.3010 7 C7 -1.4819 0.2437 0.0000 C.ar 1 <1> -0.0710 8 C8 -2.4562 1.2312 0.0000 C.ar 1 <1> -0.0120 9 C9 -3.7728 0.8223 0.0000 C.ar 1 <1> -0.3550 10 C10 -4.1437 -0.5156 0.0000 C.ar 1 <1> -0.1030 11 C11 -3.1689 -1.4937 0.0000 C.ar 1 <1> -0.3350 12 C12 -1.8540 -1.0990 0.0000 C.ar 1 <1> 0.3760 13 O1 -0.7486 -1.9190 0.0000 O.3 1 <1> -0.7430 14 Cl1 3.5314 2.1204 0.0000 Cl 1 <1> 0.1700 15 Cl2 -3.6139 -3.2234 0.0000 Cl 1 <1> 0.2040 16 Cl3 4.3487 -1.0287 0.0000 Cl 1 <1> 0.1790 17 Cl4 -5.0748 2.0710 0.0000 Cl 1 <1> 0.1260 18 H1 1.9333 -2.5418 0.0000 H 1 <1> 0.2850 19 H2 0.7118 2.2652 0.0000 H 1 <1> 0.2690 20 H3 -2.2074 2.2721 0.0000 H 1 <1> 0.2690 21 H4 -5.1771 -0.7896 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 # Name: PCDF19_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF19_AT 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 3.0313 0.5909 0.0000 C.ar 1 <1> -0.3260 2 C2 1.7060 0.9832 0.0000 C.ar 1 <1> -0.0190 3 C3 0.7272 0.0031 0.0000 C.ar 1 <1> -0.0980 4 C4 1.1088 -1.3335 0.0000 C.ar 1 <1> 0.3070 5 C5 2.4188 -1.7463 0.0000 C.ar 1 <1> -0.0930 6 C6 3.3820 -0.7538 0.0000 C.ar 1 <1> -0.3010 7 C7 -0.7319 0.0037 0.0000 C.ar 1 <1> -0.0710 8 C8 -1.7062 0.9912 0.0000 C.ar 1 <1> -0.0120 9 C9 -3.0228 0.5823 0.0000 C.ar 1 <1> -0.3550 10 C10 -3.3937 -0.7556 0.0000 C.ar 1 <1> -0.1030 11 C11 -2.4189 -1.7337 0.0000 C.ar 1 <1> -0.3350 12 C12 -1.1040 -1.3390 0.0000 C.ar 1 <1> 0.3760 13 O1 0.0014 -2.1590 0.0000 O.3 1 <1> -0.7430 14 Cl1 4.2814 1.8804 0.0000 Cl 1 <1> 0.1700 15 Cl2 -2.8639 -3.4634 0.0000 Cl 1 <1> 0.2040 16 Cl3 5.0987 -1.2687 0.0000 Cl 1 <1> 0.1790 17 Cl4 -4.3248 1.8310 0.0000 Cl 1 <1> 0.1260 18 H1 2.6833 -2.7818 0.0000 H 1 <1> 0.2850 19 H2 1.4618 2.0252 0.0000 H 1 <1> 0.2690 20 H3 -1.4574 2.0321 0.0000 H 1 <1> 0.2690 21 H4 -4.4271 -1.0296 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 # Name: PCDF19_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF19_B 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 -3.0282 0.8409 0.0000 C.ar 1 <1> -0.3260 2 C2 -1.7017 1.2288 0.0000 C.ar 1 <1> -0.0190 3 C3 -0.7260 0.2455 0.0000 C.ar 1 <1> -0.0980 4 C4 -1.1121 -1.0899 0.0000 C.ar 1 <1> 0.3070 5 C5 -2.4234 -1.4984 0.0000 C.ar 1 <1> -0.0930 6 C6 -3.3834 -0.5027 0.0000 C.ar 1 <1> -0.3010 7 C7 0.7331 0.2413 0.0000 C.ar 1 <1> -0.0710 8 C8 1.7105 1.2256 0.0000 C.ar 1 <1> -0.0120 9 C9 3.0258 0.8123 0.0000 C.ar 1 <1> -0.3550 10 C10 3.3923 -0.5267 0.0000 C.ar 1 <1> -0.1030 11 C11 2.4142 -1.5016 0.0000 C.ar 1 <1> -0.3350 12 C12 1.1007 -1.1026 0.0000 C.ar 1 <1> 0.3760 13 O1 -0.0074 -1.9190 0.0000 O.3 1 <1> -0.7430 14 Cl1 -4.2741 2.1345 0.0000 Cl 1 <1> 0.1700 15 Cl2 2.8536 -3.2328 0.0000 Cl 1 <1> 0.2040 16 Cl3 -5.1018 -1.0119 0.0000 Cl 1 <1> 0.1790 17 Cl4 4.3319 2.0568 0.0000 Cl 1 <1> 0.1260 18 H1 -2.6913 -2.5329 0.0000 H 1 <1> 0.2850 19 H2 -1.4540 2.2700 0.0000 H 1 <1> 0.2690 20 H3 1.4652 2.2673 0.0000 H 1 <1> 0.2690 21 H4 4.4248 -0.8042 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 # Name: PCDF19_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF19_BTL 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 -3.0182 0.5909 0.0000 C.ar 1 <1> -0.3260 2 C2 -1.6917 0.9788 0.0000 C.ar 1 <1> -0.0190 3 C3 -0.7160 -0.0045 0.0000 C.ar 1 <1> -0.0980 4 C4 -1.1021 -1.3399 0.0000 C.ar 1 <1> 0.3070 5 C5 -2.4134 -1.7484 0.0000 C.ar 1 <1> -0.0930 6 C6 -3.3734 -0.7527 0.0000 C.ar 1 <1> -0.3010 7 C7 0.7431 -0.0087 0.0000 C.ar 1 <1> -0.0710 8 C8 1.7205 0.9756 0.0000 C.ar 1 <1> -0.0120 9 C9 3.0358 0.5623 0.0000 C.ar 1 <1> -0.3550 10 C10 3.4023 -0.7767 0.0000 C.ar 1 <1> -0.1030 11 C11 2.4242 -1.7516 0.0000 C.ar 1 <1> -0.3350 12 C12 1.1107 -1.3526 0.0000 C.ar 1 <1> 0.3760 13 O1 0.0026 -2.1690 0.0000 O.3 1 <1> -0.7430 14 Cl1 -4.2641 1.8845 0.0000 Cl 1 <1> 0.1700 15 Cl2 2.8636 -3.4828 0.0000 Cl 1 <1> 0.2040 16 Cl3 -5.0918 -1.2619 0.0000 Cl 1 <1> 0.1790 17 Cl4 4.3419 1.8068 0.0000 Cl 1 <1> 0.1260 18 H1 -2.6813 -2.7829 0.0000 H 1 <1> 0.2850 19 H2 -1.4440 2.0200 0.0000 H 1 <1> 0.2690 20 H3 1.4752 2.0173 0.0000 H 1 <1> 0.2690 21 H4 4.4348 -1.0542 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 @DATA_FILE ps.dot 0 1 # Name: PCDF19_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF19_BL 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 -3.0182 0.8409 0.0000 C.ar 1 <1> -0.3260 2 C2 -1.6917 1.2288 0.0000 C.ar 1 <1> -0.0190 3 C3 -0.7160 0.2455 0.0000 C.ar 1 <1> -0.0980 4 C4 -1.1021 -1.0899 0.0000 C.ar 1 <1> 0.3070 5 C5 -2.4134 -1.4984 0.0000 C.ar 1 <1> -0.0930 6 C6 -3.3734 -0.5027 0.0000 C.ar 1 <1> -0.3010 7 C7 0.7431 0.2413 0.0000 C.ar 1 <1> -0.0710 8 C8 1.7205 1.2256 0.0000 C.ar 1 <1> -0.0120 9 C9 3.0358 0.8123 0.0000 C.ar 1 <1> -0.3550 10 C10 3.4023 -0.5267 0.0000 C.ar 1 <1> -0.1030 11 C11 2.4242 -1.5016 0.0000 C.ar 1 <1> -0.3350 12 C12 1.1107 -1.1026 0.0000 C.ar 1 <1> 0.3760 13 O1 0.0026 -1.9190 0.0000 O.3 1 <1> -0.7430 14 Cl1 -4.2641 2.1345 0.0000 Cl 1 <1> 0.1700 15 Cl2 2.8636 -3.2328 0.0000 Cl 1 <1> 0.2040 16 Cl3 -5.0918 -1.0119 0.0000 Cl 1 <1> 0.1790 17 Cl4 4.3419 2.0568 0.0000 Cl 1 <1> 0.1260 18 H1 -2.6813 -2.5329 0.0000 H 1 <1> 0.2850 19 H2 -1.4440 2.2700 0.0000 H 1 <1> 0.2690 20 H3 1.4752 2.2673 0.0000 H 1 <1> 0.2690 21 H4 4.4348 -0.8042 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 # Name: PCDF19_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF19_BT 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 -3.0282 0.5909 0.0000 C.ar 1 <1> -0.3260 2 C2 -1.7017 0.9788 0.0000 C.ar 1 <1> -0.0190 3 C3 -0.7260 -0.0045 0.0000 C.ar 1 <1> -0.0980 4 C4 -1.1121 -1.3399 0.0000 C.ar 1 <1> 0.3070 5 C5 -2.4234 -1.7484 0.0000 C.ar 1 <1> -0.0930 6 C6 -3.3834 -0.7527 0.0000 C.ar 1 <1> -0.3010 7 C7 0.7331 -0.0087 0.0000 C.ar 1 <1> -0.0710 8 C8 1.7105 0.9756 0.0000 C.ar 1 <1> -0.0120 9 C9 3.0258 0.5623 0.0000 C.ar 1 <1> -0.3550 10 C10 3.3923 -0.7767 0.0000 C.ar 1 <1> -0.1030 11 C11 2.4142 -1.7516 0.0000 C.ar 1 <1> -0.3350 12 C12 1.1007 -1.3526 0.0000 C.ar 1 <1> 0.3760 13 O1 -0.0074 -2.1690 0.0000 O.3 1 <1> -0.7430 14 Cl1 -4.2741 1.8845 0.0000 Cl 1 <1> 0.1700 15 Cl2 2.8536 -3.4828 0.0000 Cl 1 <1> 0.2040 16 Cl3 -5.1018 -1.2619 0.0000 Cl 1 <1> 0.1790 17 Cl4 4.3319 1.8068 0.0000 Cl 1 <1> 0.1260 18 H1 -2.6913 -2.7829 0.0000 H 1 <1> 0.2850 19 H2 -1.4540 2.0200 0.0000 H 1 <1> 0.2690 20 H3 1.4652 2.0173 0.0000 H 1 <1> 0.2690 21 H4 4.4248 -1.0542 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 # Name: PCDF19_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF19_C 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 -3.0313 -1.1041 0.0000 C.ar 1 <1> -0.3260 2 C2 -1.7060 -1.4962 0.0000 C.ar 1 <1> -0.0190 3 C3 -0.7272 -0.5160 0.0000 C.ar 1 <1> -0.0980 4 C4 -1.1091 0.8206 0.0000 C.ar 1 <1> 0.3070 5 C5 -2.4191 1.2332 0.0000 C.ar 1 <1> -0.0930 6 C6 -3.3822 0.2406 0.0000 C.ar 1 <1> -0.3010 7 C7 0.7319 -0.5165 0.0000 C.ar 1 <1> -0.0710 8 C8 1.7062 -1.5038 0.0000 C.ar 1 <1> -0.0120 9 C9 3.0228 -1.0947 0.0000 C.ar 1 <1> -0.3550 10 C10 3.3935 0.2432 0.0000 C.ar 1 <1> -0.1030 11 C11 2.4185 1.2212 0.0000 C.ar 1 <1> -0.3350 12 C12 1.1037 0.8263 0.0000 C.ar 1 <1> 0.3760 13 O1 -0.0017 1.6462 0.0000 O.3 1 <1> -0.7430 14 Cl1 -4.2812 -2.3937 0.0000 Cl 1 <1> 0.1700 15 Cl2 2.8634 2.9509 0.0000 Cl 1 <1> 0.2040 16 Cl3 -5.0990 0.7553 0.0000 Cl 1 <1> 0.1790 17 Cl4 4.3249 -2.3433 0.0000 Cl 1 <1> 0.1260 18 H1 -2.6837 2.2686 0.0000 H 1 <1> 0.2850 19 H2 -1.4616 -2.5382 0.0000 H 1 <1> 0.2690 20 H3 1.4576 -2.5447 0.0000 H 1 <1> 0.2690 21 H4 4.4269 0.5174 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 # Name: PCDF19_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF19_CTL 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 -3.0213 -2.1741 0.0000 C.ar 1 <1> -0.3260 2 C2 -1.6960 -2.5662 0.0000 C.ar 1 <1> -0.0190 3 C3 -0.7172 -1.5860 0.0000 C.ar 1 <1> -0.0980 4 C4 -1.0991 -0.2494 0.0000 C.ar 1 <1> 0.3070 5 C5 -2.4091 0.1632 0.0000 C.ar 1 <1> -0.0930 6 C6 -3.3722 -0.8294 0.0000 C.ar 1 <1> -0.3010 7 C7 0.7419 -1.5865 0.0000 C.ar 1 <1> -0.0710 8 C8 1.7162 -2.5738 0.0000 C.ar 1 <1> -0.0120 9 C9 3.0328 -2.1647 0.0000 C.ar 1 <1> -0.3550 10 C10 3.4035 -0.8268 0.0000 C.ar 1 <1> -0.1030 11 C11 2.4285 0.1512 0.0000 C.ar 1 <1> -0.3350 12 C12 1.1137 -0.2437 0.0000 C.ar 1 <1> 0.3760 13 O1 0.0083 0.5762 0.0000 O.3 1 <1> -0.7430 14 Cl1 -4.2712 -3.4637 0.0000 Cl 1 <1> 0.1700 15 Cl2 2.8734 1.8809 0.0000 Cl 1 <1> 0.2040 16 Cl3 -5.0890 -0.3147 0.0000 Cl 1 <1> 0.1790 17 Cl4 4.3349 -3.4133 0.0000 Cl 1 <1> 0.1260 18 H1 -2.6737 1.1986 0.0000 H 1 <1> 0.2850 19 H2 -1.4516 -3.6082 0.0000 H 1 <1> 0.2690 20 H3 1.4676 -3.6147 0.0000 H 1 <1> 0.2690 21 H4 4.4369 -0.5526 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 @DATA_FILE ps.dot 0 1 # Name: PCDF19_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF19_CL 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 -3.0213 -1.1041 0.0000 C.ar 1 <1> -0.3260 2 C2 -1.6960 -1.4962 0.0000 C.ar 1 <1> -0.0190 3 C3 -0.7172 -0.5160 0.0000 C.ar 1 <1> -0.0980 4 C4 -1.0991 0.8206 0.0000 C.ar 1 <1> 0.3070 5 C5 -2.4091 1.2332 0.0000 C.ar 1 <1> -0.0930 6 C6 -3.3722 0.2406 0.0000 C.ar 1 <1> -0.3010 7 C7 0.7419 -0.5165 0.0000 C.ar 1 <1> -0.0710 8 C8 1.7162 -1.5038 0.0000 C.ar 1 <1> -0.0120 9 C9 3.0328 -1.0947 0.0000 C.ar 1 <1> -0.3550 10 C10 3.4035 0.2432 0.0000 C.ar 1 <1> -0.1030 11 C11 2.4285 1.2212 0.0000 C.ar 1 <1> -0.3350 12 C12 1.1137 0.8263 0.0000 C.ar 1 <1> 0.3760 13 O1 0.0083 1.6462 0.0000 O.3 1 <1> -0.7430 14 Cl1 -4.2712 -2.3937 0.0000 Cl 1 <1> 0.1700 15 Cl2 2.8734 2.9509 0.0000 Cl 1 <1> 0.2040 16 Cl3 -5.0890 0.7553 0.0000 Cl 1 <1> 0.1790 17 Cl4 4.3349 -2.3433 0.0000 Cl 1 <1> 0.1260 18 H1 -2.6737 2.2686 0.0000 H 1 <1> 0.2850 19 H2 -1.4516 -2.5382 0.0000 H 1 <1> 0.2690 20 H3 1.4676 -2.5447 0.0000 H 1 <1> 0.2690 21 H4 4.4369 0.5174 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 # Name: PCDF19_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF19_CT 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 -3.0313 -2.1741 0.0000 C.ar 1 <1> -0.3260 2 C2 -1.7060 -2.5662 0.0000 C.ar 1 <1> -0.0190 3 C3 -0.7272 -1.5860 0.0000 C.ar 1 <1> -0.0980 4 C4 -1.1091 -0.2494 0.0000 C.ar 1 <1> 0.3070 5 C5 -2.4191 0.1632 0.0000 C.ar 1 <1> -0.0930 6 C6 -3.3822 -0.8294 0.0000 C.ar 1 <1> -0.3010 7 C7 0.7319 -1.5865 0.0000 C.ar 1 <1> -0.0710 8 C8 1.7062 -2.5738 0.0000 C.ar 1 <1> -0.0120 9 C9 3.0228 -2.1647 0.0000 C.ar 1 <1> -0.3550 10 C10 3.3935 -0.8268 0.0000 C.ar 1 <1> -0.1030 11 C11 2.4185 0.1512 0.0000 C.ar 1 <1> -0.3350 12 C12 1.1037 -0.2437 0.0000 C.ar 1 <1> 0.3760 13 O1 -0.0017 0.5762 0.0000 O.3 1 <1> -0.7430 14 Cl1 -4.2812 -3.4637 0.0000 Cl 1 <1> 0.1700 15 Cl2 2.8634 1.8809 0.0000 Cl 1 <1> 0.2040 16 Cl3 -5.0990 -0.3147 0.0000 Cl 1 <1> 0.1790 17 Cl4 4.3249 -3.4133 0.0000 Cl 1 <1> 0.1260 18 H1 -2.6837 1.1986 0.0000 H 1 <1> 0.2850 19 H2 -1.4616 -3.6082 0.0000 H 1 <1> 0.2690 20 H3 1.4576 -3.6147 0.0000 H 1 <1> 0.2690 21 H4 4.4269 -0.5526 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 # Name: PCDF19_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF19_D 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 3.0280 -1.1140 0.0000 C.ar 1 <1> -0.3260 2 C2 1.7014 -1.5018 0.0000 C.ar 1 <1> -0.0190 3 C3 0.7259 -0.5184 0.0000 C.ar 1 <1> -0.0980 4 C4 1.1121 0.8170 0.0000 C.ar 1 <1> 0.3070 5 C5 2.4234 1.2253 0.0000 C.ar 1 <1> -0.0930 6 C6 3.3833 0.2294 0.0000 C.ar 1 <1> -0.3010 7 C7 -0.7332 -0.5141 0.0000 C.ar 1 <1> -0.0710 8 C8 -1.7108 -1.4982 0.0000 C.ar 1 <1> -0.0120 9 C9 -3.0260 -1.0847 0.0000 C.ar 1 <1> -0.3550 10 C10 -3.3923 0.2544 0.0000 C.ar 1 <1> -0.1030 11 C11 -2.4142 1.2291 0.0000 C.ar 1 <1> -0.3350 12 C12 -1.1007 0.8299 0.0000 C.ar 1 <1> 0.3760 13 O1 0.0075 1.6462 0.0000 O.3 1 <1> -0.7430 14 Cl1 4.2737 -2.4078 0.0000 Cl 1 <1> 0.1700 15 Cl2 -2.8534 2.9603 0.0000 Cl 1 <1> 0.2040 16 Cl3 5.1017 0.7385 0.0000 Cl 1 <1> 0.1790 17 Cl4 -4.3323 -2.3290 0.0000 Cl 1 <1> 0.1260 18 H1 2.6915 2.2598 0.0000 H 1 <1> 0.2850 19 H2 1.4536 -2.5430 0.0000 H 1 <1> 0.2690 20 H3 -1.4656 -2.5399 0.0000 H 1 <1> 0.2690 21 H4 -4.4249 0.5319 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 # Name: PCDF19_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:15 2003 @MOLECULE PCDF19_DTL 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 2.2780 -2.1940 0.0000 C.ar 1 <1> -0.3260 2 C2 0.9514 -2.5818 0.0000 C.ar 1 <1> -0.0190 3 C3 -0.0241 -1.5984 0.0000 C.ar 1 <1> -0.0980 4 C4 0.3621 -0.2630 0.0000 C.ar 1 <1> 0.3070 5 C5 1.6734 0.1453 0.0000 C.ar 1 <1> -0.0930 6 C6 2.6333 -0.8506 0.0000 C.ar 1 <1> -0.3010 7 C7 -1.4832 -1.5941 0.0000 C.ar 1 <1> -0.0710 8 C8 -2.4608 -2.5782 0.0000 C.ar 1 <1> -0.0120 9 C9 -3.7760 -2.1647 0.0000 C.ar 1 <1> -0.3550 10 C10 -4.1423 -0.8256 0.0000 C.ar 1 <1> -0.1030 11 C11 -3.1642 0.1491 0.0000 C.ar 1 <1> -0.3350 12 C12 -1.8507 -0.2501 0.0000 C.ar 1 <1> 0.3760 13 O1 -0.7425 0.5662 0.0000 O.3 1 <1> -0.7430 14 Cl1 3.5237 -3.4878 0.0000 Cl 1 <1> 0.1700 15 Cl2 -3.6034 1.8803 0.0000 Cl 1 <1> 0.2040 16 Cl3 4.3517 -0.3415 0.0000 Cl 1 <1> 0.1790 17 Cl4 -5.0823 -3.4090 0.0000 Cl 1 <1> 0.1260 18 H1 1.9415 1.1798 0.0000 H 1 <1> 0.2850 19 H2 0.7036 -3.6230 0.0000 H 1 <1> 0.2690 20 H3 -2.2156 -3.6199 0.0000 H 1 <1> 0.2690 21 H4 -5.1749 -0.5481 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 @DATA_FILE ps.dot 0 1 # Name: PCDF19_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:15 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF19_DL 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 2.2780 -1.1140 0.0000 C.ar 1 <1> -0.3260 2 C2 0.9514 -1.5018 0.0000 C.ar 1 <1> -0.0190 3 C3 -0.0241 -0.5184 0.0000 C.ar 1 <1> -0.0980 4 C4 0.3621 0.8170 0.0000 C.ar 1 <1> 0.3070 5 C5 1.6734 1.2253 0.0000 C.ar 1 <1> -0.0930 6 C6 2.6333 0.2294 0.0000 C.ar 1 <1> -0.3010 7 C7 -1.4832 -0.5141 0.0000 C.ar 1 <1> -0.0710 8 C8 -2.4608 -1.4982 0.0000 C.ar 1 <1> -0.0120 9 C9 -3.7760 -1.0847 0.0000 C.ar 1 <1> -0.3550 10 C10 -4.1423 0.2544 0.0000 C.ar 1 <1> -0.1030 11 C11 -3.1642 1.2291 0.0000 C.ar 1 <1> -0.3350 12 C12 -1.8507 0.8299 0.0000 C.ar 1 <1> 0.3760 13 O1 -0.7425 1.6462 0.0000 O.3 1 <1> -0.7430 14 Cl1 3.5237 -2.4078 0.0000 Cl 1 <1> 0.1700 15 Cl2 -3.6034 2.9603 0.0000 Cl 1 <1> 0.2040 16 Cl3 4.3517 0.7385 0.0000 Cl 1 <1> 0.1790 17 Cl4 -5.0823 -2.3290 0.0000 Cl 1 <1> 0.1260 18 H1 1.9415 2.2598 0.0000 H 1 <1> 0.2850 19 H2 0.7036 -2.5430 0.0000 H 1 <1> 0.2690 20 H3 -2.2156 -2.5399 0.0000 H 1 <1> 0.2690 21 H4 -5.1749 0.5319 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 # Name: PCDF19_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF19_DT 21 23 1 0 1 SMALL USER_CHARGES @ATOM 1 C1 3.0280 -2.1940 0.0000 C.ar 1 <1> -0.3260 2 C2 1.7014 -2.5818 0.0000 C.ar 1 <1> -0.0190 3 C3 0.7259 -1.5984 0.0000 C.ar 1 <1> -0.0980 4 C4 1.1121 -0.2630 0.0000 C.ar 1 <1> 0.3070 5 C5 2.4234 0.1453 0.0000 C.ar 1 <1> -0.0930 6 C6 3.3833 -0.8506 0.0000 C.ar 1 <1> -0.3010 7 C7 -0.7332 -1.5941 0.0000 C.ar 1 <1> -0.0710 8 C8 -1.7108 -2.5782 0.0000 C.ar 1 <1> -0.0120 9 C9 -3.0260 -2.1647 0.0000 C.ar 1 <1> -0.3550 10 C10 -3.3923 -0.8256 0.0000 C.ar 1 <1> -0.1030 11 C11 -2.4142 0.1491 0.0000 C.ar 1 <1> -0.3350 12 C12 -1.1007 -0.2501 0.0000 C.ar 1 <1> 0.3760 13 O1 0.0075 0.5662 0.0000 O.3 1 <1> -0.7430 14 Cl1 4.2737 -3.4878 0.0000 Cl 1 <1> 0.1700 15 Cl2 -2.8534 1.8803 0.0000 Cl 1 <1> 0.2040 16 Cl3 5.1017 -0.3415 0.0000 Cl 1 <1> 0.1790 17 Cl4 -4.3323 -3.4090 0.0000 Cl 1 <1> 0.1260 18 H1 2.6915 1.1798 0.0000 H 1 <1> 0.2850 19 H2 1.4536 -3.6230 0.0000 H 1 <1> 0.2690 20 H3 -1.4656 -3.6199 0.0000 H 1 <1> 0.2690 21 H4 -4.4249 -0.5481 0.0000 H 1 <1> 0.2710 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 15 1 23 12 13 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @SET LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 # Name: PCDF20_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0349 0.8395 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 1.7098 1.2334 0.0000 C.ar 1 <1> -0.0170 3 C3_____ 0.7292 0.2555 0.0000 C.ar 1 <1> -0.0830 4 C4_____ 1.1085 -1.0827 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.4182 -1.4964 0.0000 C.ar 1 <1> -0.0970 6 C6_____ 3.3833 -0.5052 0.0000 C.ar 1 <1> -0.3000 7 C7_____ -0.7292 0.2555 0.0000 C.ar 1 <1> -0.0830 8 C8_____ -1.7098 1.2334 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.0349 0.8393 0.0000 C.ar 1 <1> -0.3270 10 C10____ -3.3834 -0.5053 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4181 -1.4965 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1085 -1.0828 0.0000 C.ar 1 <1> 0.3050 13 O13____ 0.0001 -1.9072 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.2548 2.0942 0.0000 Cl 1 <1> 0.1690 15 Cl15____ 5.0585 -1.0113 0.0000 Cl 1 <1> 0.1780 16 Cl16____ -4.2548 2.0940 0.0000 Cl 1 <1> 0.1690 17 Cl17____ -5.0585 -1.0116 0.0000 Cl 1 <1> 0.1780 18 H18____ 2.6859 -2.5469 0.0000 H 1 <1> 0.2820 19 H19____ 1.4641 2.2892 0.0000 H 1 <1> 0.2690 20 H20____ -1.4642 2.2892 0.0000 H 1 <1> 0.2690 21 H21____ -2.6858 -2.5469 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF20_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0149 0.6095 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 1.6898 1.0034 0.0000 C.ar 1 <1> -0.0170 3 C3_____ 0.7092 0.0255 0.0000 C.ar 1 <1> -0.0830 4 C4_____ 1.0885 -1.3127 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.3982 -1.7264 0.0000 C.ar 1 <1> -0.0970 6 C6_____ 3.3633 -0.7352 0.0000 C.ar 1 <1> -0.3000 7 C7_____ -0.7492 0.0255 0.0000 C.ar 1 <1> -0.0830 8 C8_____ -1.7298 1.0034 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.0549 0.6093 0.0000 C.ar 1 <1> -0.3270 10 C10____ -3.4034 -0.7353 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4381 -1.7265 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1285 -1.3128 0.0000 C.ar 1 <1> 0.3050 13 O13____ -0.0199 -2.1372 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.2348 1.8642 0.0000 Cl 1 <1> 0.1690 15 Cl15____ 5.0385 -1.2413 0.0000 Cl 1 <1> 0.1780 16 Cl16____ -4.2748 1.8640 0.0000 Cl 1 <1> 0.1690 17 Cl17____ -5.0785 -1.2416 0.0000 Cl 1 <1> 0.1780 18 H18____ 2.6659 -2.7769 0.0000 H 1 <1> 0.2820 19 H19____ 1.4441 2.0592 0.0000 H 1 <1> 0.2690 20 H20____ -1.4842 2.0592 0.0000 H 1 <1> 0.2690 21 H21____ -2.7058 -2.7769 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF20_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0149 0.8395 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 1.6898 1.2334 0.0000 C.ar 1 <1> -0.0170 3 C3_____ 0.7092 0.2555 0.0000 C.ar 1 <1> -0.0830 4 C4_____ 1.0885 -1.0827 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.3982 -1.4964 0.0000 C.ar 1 <1> -0.0970 6 C6_____ 3.3633 -0.5052 0.0000 C.ar 1 <1> -0.3000 7 C7_____ -0.7492 0.2555 0.0000 C.ar 1 <1> -0.0830 8 C8_____ -1.7298 1.2334 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.0549 0.8393 0.0000 C.ar 1 <1> -0.3270 10 C10____ -3.4034 -0.5053 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4381 -1.4965 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1285 -1.0828 0.0000 C.ar 1 <1> 0.3050 13 O13____ -0.0199 -1.9072 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.2348 2.0942 0.0000 Cl 1 <1> 0.1690 15 Cl15____ 5.0385 -1.0113 0.0000 Cl 1 <1> 0.1780 16 Cl16____ -4.2748 2.0940 0.0000 Cl 1 <1> 0.1690 17 Cl17____ -5.0785 -1.0116 0.0000 Cl 1 <1> 0.1780 18 H18____ 2.6659 -2.5469 0.0000 H 1 <1> 0.2820 19 H19____ 1.4441 2.2892 0.0000 H 1 <1> 0.2690 20 H20____ -1.4842 2.2892 0.0000 H 1 <1> 0.2690 21 H21____ -2.7058 -2.5469 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF20_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0349 0.6095 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 1.7098 1.0034 0.0000 C.ar 1 <1> -0.0170 3 C3_____ 0.7292 0.0255 0.0000 C.ar 1 <1> -0.0830 4 C4_____ 1.1085 -1.3127 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.4182 -1.7264 0.0000 C.ar 1 <1> -0.0970 6 C6_____ 3.3833 -0.7352 0.0000 C.ar 1 <1> -0.3000 7 C7_____ -0.7292 0.0255 0.0000 C.ar 1 <1> -0.0830 8 C8_____ -1.7098 1.0034 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.0349 0.6093 0.0000 C.ar 1 <1> -0.3270 10 C10____ -3.3834 -0.7353 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4181 -1.7265 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1085 -1.3128 0.0000 C.ar 1 <1> 0.3050 13 O13____ 0.0001 -2.1372 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.2548 1.8642 0.0000 Cl 1 <1> 0.1690 15 Cl15____ 5.0585 -1.2413 0.0000 Cl 1 <1> 0.1780 16 Cl16____ -4.2548 1.8640 0.0000 Cl 1 <1> 0.1690 17 Cl17____ -5.0585 -1.2416 0.0000 Cl 1 <1> 0.1780 18 H18____ 2.6859 -2.7769 0.0000 H 1 <1> 0.2820 19 H19____ 1.4641 2.0592 0.0000 H 1 <1> 0.2690 20 H20____ -1.4642 2.0592 0.0000 H 1 <1> 0.2690 21 H21____ -2.6858 -2.7769 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF20_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0349 0.8394 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7098 1.2334 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7292 0.2555 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1085 -1.0827 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -2.4182 -1.4965 0.0000 C.ar 1 <1> -0.0970 6 C6_____ -3.3833 -0.5053 0.0000 C.ar 1 <1> -0.3000 7 C7_____ 0.7292 0.2555 0.0000 C.ar 1 <1> -0.0830 8 C8_____ 1.7098 1.2335 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0349 0.8393 0.0000 C.ar 1 <1> -0.3270 10 C10____ 3.3834 -0.5053 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.4181 -1.4965 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.1085 -1.0827 0.0000 C.ar 1 <1> 0.3050 13 O13____ -0.0001 -1.9072 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.2549 2.0941 0.0000 Cl 1 <1> 0.1690 15 Cl15____ -5.0585 -1.0115 0.0000 Cl 1 <1> 0.1780 16 Cl16____ 4.2548 2.0941 0.0000 Cl 1 <1> 0.1690 17 Cl17____ 5.0585 -1.0115 0.0000 Cl 1 <1> 0.1780 18 H18____ -2.6859 -2.5469 0.0000 H 1 <1> 0.2820 19 H19____ -1.4642 2.2892 0.0000 H 1 <1> 0.2690 20 H20____ 1.4642 2.2893 0.0000 H 1 <1> 0.2690 21 H21____ 2.6858 -2.5469 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF20_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0549 0.6094 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7298 1.0034 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7492 0.0255 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1285 -1.3127 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -2.4382 -1.7265 0.0000 C.ar 1 <1> -0.0970 6 C6_____ -3.4033 -0.7353 0.0000 C.ar 1 <1> -0.3000 7 C7_____ 0.7092 0.0255 0.0000 C.ar 1 <1> -0.0830 8 C8_____ 1.6898 1.0035 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0149 0.6093 0.0000 C.ar 1 <1> -0.3270 10 C10____ 3.3634 -0.7353 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.3981 -1.7265 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.0885 -1.3127 0.0000 C.ar 1 <1> 0.3050 13 O13____ -0.0201 -2.1372 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.2749 1.8641 0.0000 Cl 1 <1> 0.1690 15 Cl15____ -5.0785 -1.2415 0.0000 Cl 1 <1> 0.1780 16 Cl16____ 4.2348 1.8641 0.0000 Cl 1 <1> 0.1690 17 Cl17____ 5.0385 -1.2415 0.0000 Cl 1 <1> 0.1780 18 H18____ -2.7059 -2.7769 0.0000 H 1 <1> 0.2820 19 H19____ -1.4842 2.0592 0.0000 H 1 <1> 0.2690 20 H20____ 1.4442 2.0593 0.0000 H 1 <1> 0.2690 21 H21____ 2.6658 -2.7769 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF20_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0549 0.8394 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7298 1.2334 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7492 0.2555 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1285 -1.0827 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -2.4382 -1.4965 0.0000 C.ar 1 <1> -0.0970 6 C6_____ -3.4033 -0.5053 0.0000 C.ar 1 <1> -0.3000 7 C7_____ 0.7092 0.2555 0.0000 C.ar 1 <1> -0.0830 8 C8_____ 1.6898 1.2335 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0149 0.8393 0.0000 C.ar 1 <1> -0.3270 10 C10____ 3.3634 -0.5053 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.3981 -1.4965 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.0885 -1.0827 0.0000 C.ar 1 <1> 0.3050 13 O13____ -0.0201 -1.9072 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.2749 2.0941 0.0000 Cl 1 <1> 0.1690 15 Cl15____ -5.0785 -1.0115 0.0000 Cl 1 <1> 0.1780 16 Cl16____ 4.2348 2.0941 0.0000 Cl 1 <1> 0.1690 17 Cl17____ 5.0385 -1.0115 0.0000 Cl 1 <1> 0.1780 18 H18____ -2.7059 -2.5469 0.0000 H 1 <1> 0.2820 19 H19____ -1.4842 2.2892 0.0000 H 1 <1> 0.2690 20 H20____ 1.4442 2.2893 0.0000 H 1 <1> 0.2690 21 H21____ 2.6658 -2.5469 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF20_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0349 0.6094 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7098 1.0034 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7292 0.0255 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1085 -1.3127 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -2.4182 -1.7265 0.0000 C.ar 1 <1> -0.0970 6 C6_____ -3.3833 -0.7353 0.0000 C.ar 1 <1> -0.3000 7 C7_____ 0.7292 0.0255 0.0000 C.ar 1 <1> -0.0830 8 C8_____ 1.7098 1.0035 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0349 0.6093 0.0000 C.ar 1 <1> -0.3270 10 C10____ 3.3834 -0.7353 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.4181 -1.7265 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.1085 -1.3127 0.0000 C.ar 1 <1> 0.3050 13 O13____ -0.0001 -2.1372 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.2549 1.8641 0.0000 Cl 1 <1> 0.1690 15 Cl15____ -5.0585 -1.2415 0.0000 Cl 1 <1> 0.1780 16 Cl16____ 4.2548 1.8641 0.0000 Cl 1 <1> 0.1690 17 Cl17____ 5.0585 -1.2415 0.0000 Cl 1 <1> 0.1780 18 H18____ -2.6859 -2.7769 0.0000 H 1 <1> 0.2820 19 H19____ -1.4642 2.0592 0.0000 H 1 <1> 0.2690 20 H20____ 1.4642 2.0593 0.0000 H 1 <1> 0.2690 21 H21____ 2.6858 -2.7769 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF20_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0349 -1.1025 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7098 -1.4965 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7292 -0.5185 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1086 0.8196 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -2.4182 1.2334 0.0000 C.ar 1 <1> -0.0970 6 C6_____ -3.3833 0.2422 0.0000 C.ar 1 <1> -0.3000 7 C7_____ 0.7292 -0.5185 0.0000 C.ar 1 <1> -0.0830 8 C8_____ 1.7098 -1.4965 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0349 -1.1023 0.0000 C.ar 1 <1> -0.3270 10 C10____ 3.3834 0.2423 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.4181 1.2335 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.1084 0.8197 0.0000 C.ar 1 <1> 0.3050 13 O13____ -0.0001 1.6442 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.2548 -2.3572 0.0000 Cl 1 <1> 0.1690 15 Cl15____ -5.0586 0.7483 0.0000 Cl 1 <1> 0.1780 16 Cl16____ 4.2548 -2.3570 0.0000 Cl 1 <1> 0.1690 17 Cl17____ 5.0585 0.7486 0.0000 Cl 1 <1> 0.1780 18 H18____ -2.6859 2.2838 0.0000 H 1 <1> 0.2820 19 H19____ -1.4642 -2.5523 0.0000 H 1 <1> 0.2690 20 H20____ 1.4642 -2.5523 0.0000 H 1 <1> 0.2690 21 H21____ 2.6858 2.2839 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF20_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0549 -0.9525 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7298 -1.3465 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7492 -0.3685 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1286 0.9696 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -2.4382 1.3834 0.0000 C.ar 1 <1> -0.0970 6 C6_____ -3.4033 0.3922 0.0000 C.ar 1 <1> -0.3000 7 C7_____ 0.7092 -0.3685 0.0000 C.ar 1 <1> -0.0830 8 C8_____ 1.6898 -1.3465 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0149 -0.9523 0.0000 C.ar 1 <1> -0.3270 10 C10____ 3.3634 0.3923 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.3981 1.3835 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.0884 0.9697 0.0000 C.ar 1 <1> 0.3050 13 O13____ -0.0201 1.7942 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.2748 -2.2072 0.0000 Cl 1 <1> 0.1690 15 Cl15____ -5.0786 0.8983 0.0000 Cl 1 <1> 0.1780 16 Cl16____ 4.2348 -2.2070 0.0000 Cl 1 <1> 0.1690 17 Cl17____ 5.0385 0.8986 0.0000 Cl 1 <1> 0.1780 18 H18____ -2.7059 2.4338 0.0000 H 1 <1> 0.2820 19 H19____ -1.4842 -2.4023 0.0000 H 1 <1> 0.2690 20 H20____ 1.4442 -2.4023 0.0000 H 1 <1> 0.2690 21 H21____ 2.6658 2.4339 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF20_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0549 -1.1025 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7298 -1.4965 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7492 -0.5185 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1286 0.8196 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -2.4382 1.2334 0.0000 C.ar 1 <1> -0.0970 6 C6_____ -3.4033 0.2422 0.0000 C.ar 1 <1> -0.3000 7 C7_____ 0.7092 -0.5185 0.0000 C.ar 1 <1> -0.0830 8 C8_____ 1.6898 -1.4965 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0149 -1.1023 0.0000 C.ar 1 <1> -0.3270 10 C10____ 3.3634 0.2423 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.3981 1.2335 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.0884 0.8197 0.0000 C.ar 1 <1> 0.3050 13 O13____ -0.0201 1.6442 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.2748 -2.3572 0.0000 Cl 1 <1> 0.1690 15 Cl15____ -5.0786 0.7483 0.0000 Cl 1 <1> 0.1780 16 Cl16____ 4.2348 -2.3570 0.0000 Cl 1 <1> 0.1690 17 Cl17____ 5.0385 0.7486 0.0000 Cl 1 <1> 0.1780 18 H18____ -2.7059 2.2838 0.0000 H 1 <1> 0.2820 19 H19____ -1.4842 -2.5523 0.0000 H 1 <1> 0.2690 20 H20____ 1.4442 -2.5523 0.0000 H 1 <1> 0.2690 21 H21____ 2.6658 2.2839 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF20_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0349 -0.9525 0.0000 C.ar 1 <1> -0.3270 2 C2_____ -1.7098 -1.3465 0.0000 C.ar 1 <1> -0.0170 3 C3_____ -0.7292 -0.3685 0.0000 C.ar 1 <1> -0.0830 4 C4_____ -1.1086 0.9696 0.0000 C.ar 1 <1> 0.3040 5 C5_____ -2.4182 1.3834 0.0000 C.ar 1 <1> -0.0970 6 C6_____ -3.3833 0.3922 0.0000 C.ar 1 <1> -0.3000 7 C7_____ 0.7292 -0.3685 0.0000 C.ar 1 <1> -0.0830 8 C8_____ 1.7098 -1.3465 0.0000 C.ar 1 <1> -0.0170 9 C9_____ 3.0349 -0.9523 0.0000 C.ar 1 <1> -0.3270 10 C10____ 3.3834 0.3923 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.4181 1.3835 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.1084 0.9697 0.0000 C.ar 1 <1> 0.3050 13 O13____ -0.0001 1.7942 0.0000 O.3 1 <1> -0.7570 14 Cl14____ -4.2548 -2.2072 0.0000 Cl 1 <1> 0.1690 15 Cl15____ -5.0586 0.8983 0.0000 Cl 1 <1> 0.1780 16 Cl16____ 4.2548 -2.2070 0.0000 Cl 1 <1> 0.1690 17 Cl17____ 5.0585 0.8986 0.0000 Cl 1 <1> 0.1780 18 H18____ -2.6859 2.4338 0.0000 H 1 <1> 0.2820 19 H19____ -1.4642 -2.4023 0.0000 H 1 <1> 0.2690 20 H20____ 1.4642 -2.4023 0.0000 H 1 <1> 0.2690 21 H21____ 2.6858 2.4339 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF20_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0349 -1.1025 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 1.7098 -1.4964 0.0000 C.ar 1 <1> -0.0170 3 C3_____ 0.7292 -0.5185 0.0000 C.ar 1 <1> -0.0830 4 C4_____ 1.1085 0.8197 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.4181 1.2334 0.0000 C.ar 1 <1> -0.0970 6 C6_____ 3.3833 0.2422 0.0000 C.ar 1 <1> -0.3000 7 C7_____ -0.7292 -0.5185 0.0000 C.ar 1 <1> -0.0830 8 C8_____ -1.7098 -1.4965 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.0349 -1.1024 0.0000 C.ar 1 <1> -0.3270 10 C10____ -3.3834 0.2422 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4182 1.2334 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1085 0.8197 0.0000 C.ar 1 <1> 0.3050 13 O13____ 0.0000 1.6442 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.2549 -2.3571 0.0000 Cl 1 <1> 0.1690 15 Cl15____ 5.0585 0.7484 0.0000 Cl 1 <1> 0.1780 16 Cl16____ -4.2548 -2.3571 0.0000 Cl 1 <1> 0.1690 17 Cl17____ -5.0586 0.7485 0.0000 Cl 1 <1> 0.1780 18 H18____ 2.6858 2.2839 0.0000 H 1 <1> 0.2820 19 H19____ 1.4642 -2.5523 0.0000 H 1 <1> 0.2690 20 H20____ -1.4642 -2.5523 0.0000 H 1 <1> 0.2690 21 H21____ -2.6858 2.2838 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF20_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0149 -0.9525 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 1.6898 -1.3464 0.0000 C.ar 1 <1> -0.0170 3 C3_____ 0.7092 -0.3685 0.0000 C.ar 1 <1> -0.0830 4 C4_____ 1.0885 0.9697 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.3981 1.3834 0.0000 C.ar 1 <1> -0.0970 6 C6_____ 3.3633 0.3922 0.0000 C.ar 1 <1> -0.3000 7 C7_____ -0.7492 -0.3685 0.0000 C.ar 1 <1> -0.0830 8 C8_____ -1.7298 -1.3465 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.0549 -0.9524 0.0000 C.ar 1 <1> -0.3270 10 C10____ -3.4034 0.3922 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4382 1.3834 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1285 0.9697 0.0000 C.ar 1 <1> 0.3050 13 O13____ -0.0200 1.7942 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.2349 -2.2071 0.0000 Cl 1 <1> 0.1690 15 Cl15____ 5.0385 0.8984 0.0000 Cl 1 <1> 0.1780 16 Cl16____ -4.2748 -2.2071 0.0000 Cl 1 <1> 0.1690 17 Cl17____ -5.0786 0.8985 0.0000 Cl 1 <1> 0.1780 18 H18____ 2.6658 2.4339 0.0000 H 1 <1> 0.2820 19 H19____ 1.4442 -2.4023 0.0000 H 1 <1> 0.2690 20 H20____ -1.4842 -2.4023 0.0000 H 1 <1> 0.2690 21 H21____ -2.7058 2.4338 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF20_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0149 -1.1025 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 1.6898 -1.4964 0.0000 C.ar 1 <1> -0.0170 3 C3_____ 0.7092 -0.5185 0.0000 C.ar 1 <1> -0.0830 4 C4_____ 1.0885 0.8197 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.3981 1.2334 0.0000 C.ar 1 <1> -0.0970 6 C6_____ 3.3633 0.2422 0.0000 C.ar 1 <1> -0.3000 7 C7_____ -0.7492 -0.5185 0.0000 C.ar 1 <1> -0.0830 8 C8_____ -1.7298 -1.4965 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.0549 -1.1024 0.0000 C.ar 1 <1> -0.3270 10 C10____ -3.4034 0.2422 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4382 1.2334 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1285 0.8197 0.0000 C.ar 1 <1> 0.3050 13 O13____ -0.0200 1.6442 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.2349 -2.3571 0.0000 Cl 1 <1> 0.1690 15 Cl15____ 5.0385 0.7484 0.0000 Cl 1 <1> 0.1780 16 Cl16____ -4.2748 -2.3571 0.0000 Cl 1 <1> 0.1690 17 Cl17____ -5.0786 0.7485 0.0000 Cl 1 <1> 0.1780 18 H18____ 2.6658 2.2839 0.0000 H 1 <1> 0.2820 19 H19____ 1.4442 -2.5523 0.0000 H 1 <1> 0.2690 20 H20____ -1.4842 -2.5523 0.0000 H 1 <1> 0.2690 21 H21____ -2.7058 2.2838 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF20_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:16 2003 @MOLECULE PCDF20_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0349 -0.9525 0.0000 C.ar 1 <1> -0.3270 2 C2_____ 1.7098 -1.3464 0.0000 C.ar 1 <1> -0.0170 3 C3_____ 0.7292 -0.3685 0.0000 C.ar 1 <1> -0.0830 4 C4_____ 1.1085 0.9697 0.0000 C.ar 1 <1> 0.3040 5 C5_____ 2.4181 1.3834 0.0000 C.ar 1 <1> -0.0970 6 C6_____ 3.3833 0.3922 0.0000 C.ar 1 <1> -0.3000 7 C7_____ -0.7292 -0.3685 0.0000 C.ar 1 <1> -0.0830 8 C8_____ -1.7098 -1.3465 0.0000 C.ar 1 <1> -0.0170 9 C9_____ -3.0349 -0.9524 0.0000 C.ar 1 <1> -0.3270 10 C10____ -3.3834 0.3922 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4182 1.3834 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1085 0.9697 0.0000 C.ar 1 <1> 0.3050 13 O13____ 0.0000 1.7942 0.0000 O.3 1 <1> -0.7570 14 Cl14____ 4.2549 -2.2071 0.0000 Cl 1 <1> 0.1690 15 Cl15____ 5.0585 0.8984 0.0000 Cl 1 <1> 0.1780 16 Cl16____ -4.2548 -2.2071 0.0000 Cl 1 <1> 0.1690 17 Cl17____ -5.0586 0.8985 0.0000 Cl 1 <1> 0.1780 18 H18____ 2.6858 2.4339 0.0000 H 1 <1> 0.2820 19 H19____ 1.4642 -2.4023 0.0000 H 1 <1> 0.2690 20 H20____ -1.4642 -2.4023 0.0000 H 1 <1> 0.2690 21 H21____ -2.6858 2.4338 0.0000 H 1 <1> 0.2820 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF21_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:16 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0510 0.8391 0.0000 C.ar 1 <1> -0.3000 2 C2_____ 1.7236 1.2270 0.0000 C.ar 1 <1> -0.2060 3 C3_____ 0.7302 0.2654 0.0000 C.ar 1 <1> -0.0120 4 C4_____ 1.1069 -1.0741 0.0000 C.ar 1 <1> 0.3970 5 C5_____ 2.4149 -1.4887 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 3.3942 -0.5130 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -0.7315 0.2648 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -1.7218 1.2421 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0319 0.8155 0.0000 C.ar 1 <1> -0.3600 10 C10____ -3.3899 -0.5272 0.0000 C.ar 1 <1> -0.1450 11 C11____ -2.4109 -1.5075 0.0000 C.ar 1 <1> -0.1500 12 C12____ -1.1051 -1.0754 0.0000 C.ar 1 <1> 0.2930 13 O13____ 0.0116 -1.8940 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.3104 2.0541 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 1.2767 2.9189 0.0000 Cl 1 <1> 0.2370 16 Cl16____ 5.0775 -0.9916 0.0000 Cl 1 <1> 0.2380 17 Cl17____ 2.7716 -3.2019 0.0000 Cl 1 <1> 0.2630 18 Cl18____ -4.3047 2.0166 0.0000 Cl 1 <1> 0.1160 19 H19____ -4.4383 -0.8028 0.0000 H 1 <1> 0.2510 20 H20____ -1.4858 2.3001 0.0000 H 1 <1> 0.2890 21 H21____ -2.6549 -2.5637 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF21_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2510 -0.2209 0.0000 C.ar 1 <1> -0.3000 2 C2_____ 0.9236 0.1670 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.0698 -0.7946 0.0000 C.ar 1 <1> -0.0120 4 C4_____ 0.3069 -2.1341 0.0000 C.ar 1 <1> 0.3970 5 C5_____ 1.6149 -2.5487 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 2.5942 -1.5730 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -1.5315 -0.7952 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -2.5218 0.1821 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.8319 -0.2445 0.0000 C.ar 1 <1> -0.3600 10 C10____ -4.1899 -1.5872 0.0000 C.ar 1 <1> -0.1450 11 C11____ -3.2109 -2.5675 0.0000 C.ar 1 <1> -0.1500 12 C12____ -1.9051 -2.1354 0.0000 C.ar 1 <1> 0.2930 13 O13____ -0.7884 -2.9540 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 3.5104 0.9941 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 0.4767 1.8589 0.0000 Cl 1 <1> 0.2370 16 Cl16____ 4.2775 -2.0516 0.0000 Cl 1 <1> 0.2380 17 Cl17____ 1.9716 -4.2619 0.0000 Cl 1 <1> 0.2630 18 Cl18____ -5.1047 0.9566 0.0000 Cl 1 <1> 0.1160 19 H19____ -5.2383 -1.8628 0.0000 H 1 <1> 0.2510 20 H20____ -2.2858 1.2401 0.0000 H 1 <1> 0.2890 21 H21____ -3.4549 -3.6237 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF21_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2510 0.8391 0.0000 C.ar 1 <1> -0.3000 2 C2_____ 0.9236 1.2270 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.0698 0.2654 0.0000 C.ar 1 <1> -0.0120 4 C4_____ 0.3069 -1.0741 0.0000 C.ar 1 <1> 0.3970 5 C5_____ 1.6149 -1.4887 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 2.5942 -0.5130 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -1.5315 0.2648 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -2.5218 1.2421 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.8319 0.8155 0.0000 C.ar 1 <1> -0.3600 10 C10____ -4.1899 -0.5272 0.0000 C.ar 1 <1> -0.1450 11 C11____ -3.2109 -1.5075 0.0000 C.ar 1 <1> -0.1500 12 C12____ -1.9051 -1.0754 0.0000 C.ar 1 <1> 0.2930 13 O13____ -0.7884 -1.8940 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 3.5104 2.0541 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 0.4767 2.9189 0.0000 Cl 1 <1> 0.2370 16 Cl16____ 4.2775 -0.9916 0.0000 Cl 1 <1> 0.2380 17 Cl17____ 1.9716 -3.2019 0.0000 Cl 1 <1> 0.2630 18 Cl18____ -5.1047 2.0166 0.0000 Cl 1 <1> 0.1160 19 H19____ -5.2383 -0.8028 0.0000 H 1 <1> 0.2510 20 H20____ -2.2858 2.3001 0.0000 H 1 <1> 0.2890 21 H21____ -3.4549 -2.5637 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF21_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0510 -0.2209 0.0000 C.ar 1 <1> -0.3000 2 C2_____ 1.7236 0.1670 0.0000 C.ar 1 <1> -0.2060 3 C3_____ 0.7302 -0.7946 0.0000 C.ar 1 <1> -0.0120 4 C4_____ 1.1069 -2.1341 0.0000 C.ar 1 <1> 0.3970 5 C5_____ 2.4149 -2.5487 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 3.3942 -1.5730 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -0.7315 -0.7952 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -1.7218 0.1821 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0319 -0.2445 0.0000 C.ar 1 <1> -0.3600 10 C10____ -3.3899 -1.5872 0.0000 C.ar 1 <1> -0.1450 11 C11____ -2.4109 -2.5675 0.0000 C.ar 1 <1> -0.1500 12 C12____ -1.1051 -2.1354 0.0000 C.ar 1 <1> 0.2930 13 O13____ 0.0116 -2.9540 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.3104 0.9941 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 1.2767 1.8589 0.0000 Cl 1 <1> 0.2370 16 Cl16____ 5.0775 -2.0516 0.0000 Cl 1 <1> 0.2380 17 Cl17____ 2.7716 -4.2619 0.0000 Cl 1 <1> 0.2630 18 Cl18____ -4.3047 0.9566 0.0000 Cl 1 <1> 0.1160 19 H19____ -4.4383 -1.8628 0.0000 H 1 <1> 0.2510 20 H20____ -1.4858 1.2401 0.0000 H 1 <1> 0.2890 21 H21____ -2.6549 -3.6237 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF21_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0461 0.8451 0.0000 C.ar 1 <1> -0.3000 2 C2_____ -1.7180 1.2303 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7265 0.2669 0.0000 C.ar 1 <1> -0.0120 4 C4_____ -1.1058 -1.0719 0.0000 C.ar 1 <1> 0.3970 5 C5_____ -2.4147 -1.4839 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.3920 -0.5064 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7352 0.2634 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.7274 1.2387 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0367 0.8096 0.0000 C.ar 1 <1> -0.3600 10 C10____ 3.3921 -0.5339 0.0000 C.ar 1 <1> -0.1450 11 C11____ 2.4111 -1.5122 0.0000 C.ar 1 <1> -0.1500 12 C12____ 1.1061 -1.0776 0.0000 C.ar 1 <1> 0.2930 13 O13____ -0.0121 -1.8940 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.3032 2.0626 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2678 2.9214 0.0000 Cl 1 <1> 0.2370 16 Cl16____ -5.0762 -0.9816 0.0000 Cl 1 <1> 0.2380 17 Cl17____ -2.7747 -3.1965 0.0000 Cl 1 <1> 0.2630 18 Cl18____ 4.3118 2.0082 0.0000 Cl 1 <1> 0.1160 19 H19____ 4.4399 -0.8115 0.0000 H 1 <1> 0.2510 20 H20____ 1.4935 2.2972 0.0000 H 1 <1> 0.2890 21 H21____ 2.6530 -2.5689 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF21_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0661 -0.2149 0.0000 C.ar 1 <1> -0.3000 2 C2_____ -1.7380 0.1703 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7465 -0.7931 0.0000 C.ar 1 <1> -0.0120 4 C4_____ -1.1258 -2.1319 0.0000 C.ar 1 <1> 0.3970 5 C5_____ -2.4347 -2.5439 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.4120 -1.5664 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7152 -0.7966 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.7074 0.1787 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0167 -0.2504 0.0000 C.ar 1 <1> -0.3600 10 C10____ 3.3721 -1.5939 0.0000 C.ar 1 <1> -0.1450 11 C11____ 2.3911 -2.5722 0.0000 C.ar 1 <1> -0.1500 12 C12____ 1.0861 -2.1376 0.0000 C.ar 1 <1> 0.2930 13 O13____ -0.0321 -2.9540 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.3232 1.0026 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2878 1.8614 0.0000 Cl 1 <1> 0.2370 16 Cl16____ -5.0962 -2.0416 0.0000 Cl 1 <1> 0.2380 17 Cl17____ -2.7947 -4.2565 0.0000 Cl 1 <1> 0.2630 18 Cl18____ 4.2918 0.9482 0.0000 Cl 1 <1> 0.1160 19 H19____ 4.4199 -1.8715 0.0000 H 1 <1> 0.2510 20 H20____ 1.4735 1.2372 0.0000 H 1 <1> 0.2890 21 H21____ 2.6330 -3.6289 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF21_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0661 0.8451 0.0000 C.ar 1 <1> -0.3000 2 C2_____ -1.7380 1.2303 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7465 0.2669 0.0000 C.ar 1 <1> -0.0120 4 C4_____ -1.1258 -1.0719 0.0000 C.ar 1 <1> 0.3970 5 C5_____ -2.4347 -1.4839 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.4120 -0.5064 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7152 0.2634 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.7074 1.2387 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0167 0.8096 0.0000 C.ar 1 <1> -0.3600 10 C10____ 3.3721 -0.5339 0.0000 C.ar 1 <1> -0.1450 11 C11____ 2.3911 -1.5122 0.0000 C.ar 1 <1> -0.1500 12 C12____ 1.0861 -1.0776 0.0000 C.ar 1 <1> 0.2930 13 O13____ -0.0321 -1.8940 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.3232 2.0626 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2878 2.9214 0.0000 Cl 1 <1> 0.2370 16 Cl16____ -5.0962 -0.9816 0.0000 Cl 1 <1> 0.2380 17 Cl17____ -2.7947 -3.1965 0.0000 Cl 1 <1> 0.2630 18 Cl18____ 4.2918 2.0082 0.0000 Cl 1 <1> 0.1160 19 H19____ 4.4199 -0.8115 0.0000 H 1 <1> 0.2510 20 H20____ 1.4735 2.2972 0.0000 H 1 <1> 0.2890 21 H21____ 2.6330 -2.5689 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF21_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0461 -0.2149 0.0000 C.ar 1 <1> -0.3000 2 C2_____ -1.7180 0.1703 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7265 -0.7931 0.0000 C.ar 1 <1> -0.0120 4 C4_____ -1.1058 -2.1319 0.0000 C.ar 1 <1> 0.3970 5 C5_____ -2.4147 -2.5439 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.3920 -1.5664 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7352 -0.7966 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.7274 0.1787 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0367 -0.2504 0.0000 C.ar 1 <1> -0.3600 10 C10____ 3.3921 -1.5939 0.0000 C.ar 1 <1> -0.1450 11 C11____ 2.4111 -2.5722 0.0000 C.ar 1 <1> -0.1500 12 C12____ 1.1061 -2.1376 0.0000 C.ar 1 <1> 0.2930 13 O13____ -0.0121 -2.9540 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.3032 1.0026 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2678 1.8614 0.0000 Cl 1 <1> 0.2370 16 Cl16____ -5.0762 -2.0416 0.0000 Cl 1 <1> 0.2380 17 Cl17____ -2.7747 -4.2565 0.0000 Cl 1 <1> 0.2630 18 Cl18____ 4.3118 0.9482 0.0000 Cl 1 <1> 0.1160 19 H19____ 4.4399 -1.8715 0.0000 H 1 <1> 0.2510 20 H20____ 1.4935 1.2372 0.0000 H 1 <1> 0.2890 21 H21____ 2.6530 -3.6289 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF21_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0499 -1.0969 0.0000 C.ar 1 <1> -0.3000 2 C2_____ -1.7232 -1.4873 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7280 -0.5276 0.0000 C.ar 1 <1> -0.0120 4 C4_____ -1.1022 0.8126 0.0000 C.ar 1 <1> 0.3970 5 C5_____ -2.4095 1.2297 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.3905 0.2559 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7337 -0.5298 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.7222 -1.5089 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0331 -1.0848 0.0000 C.ar 1 <1> -0.3600 10 C10____ 3.3936 0.2573 0.0000 C.ar 1 <1> -0.1450 11 C11____ 2.4164 1.2394 0.0000 C.ar 1 <1> -0.1500 12 C12____ 1.1098 0.8098 0.0000 C.ar 1 <1> 0.2930 13 O13____ -0.0054 1.6305 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.3116 -2.3096 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2795 -3.1801 0.0000 Cl 1 <1> 0.2370 16 Cl16____ -5.0729 0.7375 0.0000 Cl 1 <1> 0.2380 17 Cl17____ -2.7629 2.9436 0.0000 Cl 1 <1> 0.2630 18 Cl18____ 4.3036 -2.2882 0.0000 Cl 1 <1> 0.1160 19 H19____ 4.4425 0.5309 0.0000 H 1 <1> 0.2510 20 H20____ 1.4842 -2.5664 0.0000 H 1 <1> 0.2890 21 H21____ 2.6624 2.2951 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF21_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0699 -2.1669 0.0000 C.ar 1 <1> -0.3000 2 C2_____ -1.7432 -2.5573 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7480 -1.5976 0.0000 C.ar 1 <1> -0.0120 4 C4_____ -1.1222 -0.2574 0.0000 C.ar 1 <1> 0.3970 5 C5_____ -2.4295 0.1597 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.4105 -0.8141 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7137 -1.5998 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.7022 -2.5789 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0131 -2.1548 0.0000 C.ar 1 <1> -0.3600 10 C10____ 3.3736 -0.8127 0.0000 C.ar 1 <1> -0.1450 11 C11____ 2.3964 0.1694 0.0000 C.ar 1 <1> -0.1500 12 C12____ 1.0898 -0.2602 0.0000 C.ar 1 <1> 0.2930 13 O13____ -0.0254 0.5605 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.3316 -3.3796 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2995 -4.2501 0.0000 Cl 1 <1> 0.2370 16 Cl16____ -5.0929 -0.3325 0.0000 Cl 1 <1> 0.2380 17 Cl17____ -2.7829 1.8736 0.0000 Cl 1 <1> 0.2630 18 Cl18____ 4.2836 -3.3582 0.0000 Cl 1 <1> 0.1160 19 H19____ 4.4225 -0.5391 0.0000 H 1 <1> 0.2510 20 H20____ 1.4642 -3.6364 0.0000 H 1 <1> 0.2890 21 H21____ 2.6424 1.2251 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF21_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0699 -1.0969 0.0000 C.ar 1 <1> -0.3000 2 C2_____ -1.7432 -1.4873 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7480 -0.5276 0.0000 C.ar 1 <1> -0.0120 4 C4_____ -1.1222 0.8126 0.0000 C.ar 1 <1> 0.3970 5 C5_____ -2.4295 1.2297 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.4105 0.2559 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7137 -0.5298 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.7022 -1.5089 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0131 -1.0848 0.0000 C.ar 1 <1> -0.3600 10 C10____ 3.3736 0.2573 0.0000 C.ar 1 <1> -0.1450 11 C11____ 2.3964 1.2394 0.0000 C.ar 1 <1> -0.1500 12 C12____ 1.0898 0.8098 0.0000 C.ar 1 <1> 0.2930 13 O13____ -0.0254 1.6305 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.3316 -2.3096 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2995 -3.1801 0.0000 Cl 1 <1> 0.2370 16 Cl16____ -5.0929 0.7375 0.0000 Cl 1 <1> 0.2380 17 Cl17____ -2.7829 2.9436 0.0000 Cl 1 <1> 0.2630 18 Cl18____ 4.2836 -2.2882 0.0000 Cl 1 <1> 0.1160 19 H19____ 4.4225 0.5309 0.0000 H 1 <1> 0.2510 20 H20____ 1.4642 -2.5664 0.0000 H 1 <1> 0.2890 21 H21____ 2.6424 2.2951 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF21_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0499 -2.1669 0.0000 C.ar 1 <1> -0.3000 2 C2_____ -1.7232 -2.5573 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7280 -1.5976 0.0000 C.ar 1 <1> -0.0120 4 C4_____ -1.1022 -0.2574 0.0000 C.ar 1 <1> 0.3970 5 C5_____ -2.4095 0.1597 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.3905 -0.8141 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7337 -1.5998 0.0000 C.ar 1 <1> -0.0840 8 C8_____ 1.7222 -2.5789 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0331 -2.1548 0.0000 C.ar 1 <1> -0.3600 10 C10____ 3.3936 -0.8127 0.0000 C.ar 1 <1> -0.1450 11 C11____ 2.4164 0.1694 0.0000 C.ar 1 <1> -0.1500 12 C12____ 1.1098 -0.2602 0.0000 C.ar 1 <1> 0.2930 13 O13____ -0.0054 0.5605 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.3116 -3.3796 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2795 -4.2501 0.0000 Cl 1 <1> 0.2370 16 Cl16____ -5.0729 -0.3325 0.0000 Cl 1 <1> 0.2380 17 Cl17____ -2.7629 1.8736 0.0000 Cl 1 <1> 0.2630 18 Cl18____ 4.3036 -3.3582 0.0000 Cl 1 <1> 0.1160 19 H19____ 4.4425 -0.5391 0.0000 H 1 <1> 0.2510 20 H20____ 1.4842 -3.6364 0.0000 H 1 <1> 0.2890 21 H21____ 2.6624 1.2251 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF21_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0509 -1.1029 0.0000 C.ar 1 <1> -0.3000 2 C2_____ 1.7235 -1.4907 0.0000 C.ar 1 <1> -0.2060 3 C3_____ 0.7302 -0.5291 0.0000 C.ar 1 <1> -0.0120 4 C4_____ 1.1070 0.8105 0.0000 C.ar 1 <1> 0.3970 5 C5_____ 2.4151 1.2249 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 3.3942 0.2492 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -0.7315 -0.5283 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -1.7219 -1.5055 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0320 -1.0788 0.0000 C.ar 1 <1> -0.3600 10 C10____ -3.3899 0.2640 0.0000 C.ar 1 <1> -0.1450 11 C11____ -2.4108 1.2441 0.0000 C.ar 1 <1> -0.1500 12 C12____ -1.1050 0.8120 0.0000 C.ar 1 <1> 0.2930 13 O13____ 0.0118 1.6305 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.3102 -2.3180 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 1.2764 -3.1826 0.0000 Cl 1 <1> 0.2370 16 Cl16____ 5.0776 0.7276 0.0000 Cl 1 <1> 0.2380 17 Cl17____ 2.7719 2.9381 0.0000 Cl 1 <1> 0.2630 18 Cl18____ -4.3049 -2.2798 0.0000 Cl 1 <1> 0.1160 19 H19____ -4.4382 0.5397 0.0000 H 1 <1> 0.2510 20 H20____ -1.4860 -2.5635 0.0000 H 1 <1> 0.2890 21 H21____ -2.6547 2.3004 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF21_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2509 -2.1629 0.0000 C.ar 1 <1> -0.3000 2 C2_____ 0.9235 -2.5507 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.0698 -1.5891 0.0000 C.ar 1 <1> -0.0120 4 C4_____ 0.3070 -0.2495 0.0000 C.ar 1 <1> 0.3970 5 C5_____ 1.6151 0.1649 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 2.5942 -0.8108 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -1.5315 -1.5883 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -2.5219 -2.5655 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.8320 -2.1388 0.0000 C.ar 1 <1> -0.3600 10 C10____ -4.1899 -0.7960 0.0000 C.ar 1 <1> -0.1450 11 C11____ -3.2108 0.1841 0.0000 C.ar 1 <1> -0.1500 12 C12____ -1.9050 -0.2480 0.0000 C.ar 1 <1> 0.2930 13 O13____ -0.7882 0.5705 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 3.5102 -3.3780 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 0.4764 -4.2426 0.0000 Cl 1 <1> 0.2370 16 Cl16____ 4.2776 -0.3324 0.0000 Cl 1 <1> 0.2380 17 Cl17____ 1.9719 1.8781 0.0000 Cl 1 <1> 0.2630 18 Cl18____ -5.1049 -3.3398 0.0000 Cl 1 <1> 0.1160 19 H19____ -5.2382 -0.5203 0.0000 H 1 <1> 0.2510 20 H20____ -2.2860 -3.6235 0.0000 H 1 <1> 0.2890 21 H21____ -3.4547 1.2404 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF21_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2509 -1.1029 0.0000 C.ar 1 <1> -0.3000 2 C2_____ 0.9235 -1.4907 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.0698 -0.5291 0.0000 C.ar 1 <1> -0.0120 4 C4_____ 0.3070 0.8105 0.0000 C.ar 1 <1> 0.3970 5 C5_____ 1.6151 1.2249 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 2.5942 0.2492 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -1.5315 -0.5283 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -2.5219 -1.5055 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.8320 -1.0788 0.0000 C.ar 1 <1> -0.3600 10 C10____ -4.1899 0.2640 0.0000 C.ar 1 <1> -0.1450 11 C11____ -3.2108 1.2441 0.0000 C.ar 1 <1> -0.1500 12 C12____ -1.9050 0.8120 0.0000 C.ar 1 <1> 0.2930 13 O13____ -0.7882 1.6305 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 3.5102 -2.3180 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 0.4764 -3.1826 0.0000 Cl 1 <1> 0.2370 16 Cl16____ 4.2776 0.7276 0.0000 Cl 1 <1> 0.2380 17 Cl17____ 1.9719 2.9381 0.0000 Cl 1 <1> 0.2630 18 Cl18____ -5.1049 -2.2798 0.0000 Cl 1 <1> 0.1160 19 H19____ -5.2382 0.5397 0.0000 H 1 <1> 0.2510 20 H20____ -2.2860 -2.5635 0.0000 H 1 <1> 0.2890 21 H21____ -3.4547 2.3004 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF21_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF21_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0509 -2.1629 0.0000 C.ar 1 <1> -0.3000 2 C2_____ 1.7235 -2.5507 0.0000 C.ar 1 <1> -0.2060 3 C3_____ 0.7302 -1.5891 0.0000 C.ar 1 <1> -0.0120 4 C4_____ 1.1070 -0.2495 0.0000 C.ar 1 <1> 0.3970 5 C5_____ 2.4151 0.1649 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 3.3942 -0.8108 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -0.7315 -1.5883 0.0000 C.ar 1 <1> -0.0840 8 C8_____ -1.7219 -2.5655 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0320 -2.1388 0.0000 C.ar 1 <1> -0.3600 10 C10____ -3.3899 -0.7960 0.0000 C.ar 1 <1> -0.1450 11 C11____ -2.4108 0.1841 0.0000 C.ar 1 <1> -0.1500 12 C12____ -1.1050 -0.2480 0.0000 C.ar 1 <1> 0.2930 13 O13____ 0.0118 0.5705 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.3102 -3.3780 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 1.2764 -4.2426 0.0000 Cl 1 <1> 0.2370 16 Cl16____ 5.0776 -0.3324 0.0000 Cl 1 <1> 0.2380 17 Cl17____ 2.7719 1.8781 0.0000 Cl 1 <1> 0.2630 18 Cl18____ -4.3049 -3.3398 0.0000 Cl 1 <1> 0.1160 19 H19____ -4.4382 -0.5203 0.0000 H 1 <1> 0.2510 20 H20____ -1.4860 -3.6235 0.0000 H 1 <1> 0.2890 21 H21____ -2.6547 1.2404 0.0000 H 1 <1> 0.2620 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF22_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF22_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0522 0.8512 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7217 1.2345 0.0000 C.ar 1 <1> -0.2060 3 C3_____ 0.7279 0.2718 0.0000 C.ar 1 <1> -0.0250 4 C4_____ 1.1089 -1.0670 0.0000 C.ar 1 <1> 0.3130 5 C5_____ 2.4148 -1.4869 0.0000 C.ar 1 <1> -0.0860 6 C6_____ 3.3814 -0.5014 0.0000 C.ar 1 <1> -0.3020 7 C7_____ -0.7332 0.2706 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7277 1.2377 0.0000 C.ar 1 <1> -0.0020 9 C9_____ -3.0478 0.8280 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3848 -0.5193 0.0000 C.ar 1 <1> -0.2980 11 C11____ -2.4097 -1.4993 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1054 -1.0705 0.0000 C.ar 1 <1> 0.2950 13 O13____ 0.0057 -1.8902 0.0000 O.3 1 <1> -0.7540 14 Cl14____ 4.3161 2.0616 0.0000 Cl 1 <1> 0.2280 15 Cl15____ 1.2718 2.9257 0.0000 Cl 1 <1> 0.2290 16 Cl16____ 5.0515 -1.0243 0.0000 Cl 1 <1> 0.1900 17 Cl17____ -5.0549 -1.0424 0.0000 Cl 1 <1> 0.1820 18 Cl18____ -4.2803 2.0704 0.0000 Cl 1 <1> 0.1740 19 H19____ 2.6761 -2.5389 0.0000 H 1 <1> 0.2880 20 H20____ -1.4956 2.2965 0.0000 H 1 <1> 0.2930 21 H21____ -2.6636 -2.5531 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF22_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:17 2003 @MOLECULE PCDF22_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0322 -0.2088 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7017 0.1745 0.0000 C.ar 1 <1> -0.2060 3 C3_____ 0.7079 -0.7882 0.0000 C.ar 1 <1> -0.0250 4 C4_____ 1.0889 -2.1270 0.0000 C.ar 1 <1> 0.3130 5 C5_____ 2.3948 -2.5469 0.0000 C.ar 1 <1> -0.0860 6 C6_____ 3.3614 -1.5614 0.0000 C.ar 1 <1> -0.3020 7 C7_____ -0.7532 -0.7894 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7477 0.1777 0.0000 C.ar 1 <1> -0.0020 9 C9_____ -3.0678 -0.2320 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4048 -1.5793 0.0000 C.ar 1 <1> -0.2980 11 C11____ -2.4297 -2.5593 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1254 -2.1305 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0143 -2.9502 0.0000 O.3 1 <1> -0.7540 14 Cl14____ 4.2961 1.0016 0.0000 Cl 1 <1> 0.2280 15 Cl15____ 1.2518 1.8657 0.0000 Cl 1 <1> 0.2290 16 Cl16____ 5.0315 -2.0843 0.0000 Cl 1 <1> 0.1900 17 Cl17____ -5.0749 -2.1024 0.0000 Cl 1 <1> 0.1820 18 Cl18____ -4.3003 1.0104 0.0000 Cl 1 <1> 0.1740 19 H19____ 2.6561 -3.5989 0.0000 H 1 <1> 0.2880 20 H20____ -1.5156 1.2365 0.0000 H 1 <1> 0.2930 21 H21____ -2.6836 -3.6131 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF22_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:17 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF22_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0322 0.8512 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7017 1.2345 0.0000 C.ar 1 <1> -0.2060 3 C3_____ 0.7079 0.2718 0.0000 C.ar 1 <1> -0.0250 4 C4_____ 1.0889 -1.0670 0.0000 C.ar 1 <1> 0.3130 5 C5_____ 2.3948 -1.4869 0.0000 C.ar 1 <1> -0.0860 6 C6_____ 3.3614 -0.5014 0.0000 C.ar 1 <1> -0.3020 7 C7_____ -0.7532 0.2706 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7477 1.2377 0.0000 C.ar 1 <1> -0.0020 9 C9_____ -3.0678 0.8280 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4048 -0.5193 0.0000 C.ar 1 <1> -0.2980 11 C11____ -2.4297 -1.4993 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1254 -1.0705 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0143 -1.8902 0.0000 O.3 1 <1> -0.7540 14 Cl14____ 4.2961 2.0616 0.0000 Cl 1 <1> 0.2280 15 Cl15____ 1.2518 2.9257 0.0000 Cl 1 <1> 0.2290 16 Cl16____ 5.0315 -1.0243 0.0000 Cl 1 <1> 0.1900 17 Cl17____ -5.0749 -1.0424 0.0000 Cl 1 <1> 0.1820 18 Cl18____ -4.3003 2.0704 0.0000 Cl 1 <1> 0.1740 19 H19____ 2.6561 -2.5389 0.0000 H 1 <1> 0.2880 20 H20____ -1.5156 2.2965 0.0000 H 1 <1> 0.2930 21 H21____ -2.6836 -2.5531 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF22_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF22_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0522 -0.2088 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7217 0.1745 0.0000 C.ar 1 <1> -0.2060 3 C3_____ 0.7279 -0.7882 0.0000 C.ar 1 <1> -0.0250 4 C4_____ 1.1089 -2.1270 0.0000 C.ar 1 <1> 0.3130 5 C5_____ 2.4148 -2.5469 0.0000 C.ar 1 <1> -0.0860 6 C6_____ 3.3814 -1.5614 0.0000 C.ar 1 <1> -0.3020 7 C7_____ -0.7332 -0.7894 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7277 0.1777 0.0000 C.ar 1 <1> -0.0020 9 C9_____ -3.0478 -0.2320 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3848 -1.5793 0.0000 C.ar 1 <1> -0.2980 11 C11____ -2.4097 -2.5593 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1054 -2.1305 0.0000 C.ar 1 <1> 0.2950 13 O13____ 0.0057 -2.9502 0.0000 O.3 1 <1> -0.7540 14 Cl14____ 4.3161 1.0016 0.0000 Cl 1 <1> 0.2280 15 Cl15____ 1.2718 1.8657 0.0000 Cl 1 <1> 0.2290 16 Cl16____ 5.0515 -2.0843 0.0000 Cl 1 <1> 0.1900 17 Cl17____ -5.0549 -2.1024 0.0000 Cl 1 <1> 0.1820 18 Cl18____ -4.2803 1.0104 0.0000 Cl 1 <1> 0.1740 19 H19____ 2.6761 -3.5989 0.0000 H 1 <1> 0.2880 20 H20____ -1.4956 1.2365 0.0000 H 1 <1> 0.2930 21 H21____ -2.6636 -3.6131 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF22_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF22_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0543 0.8462 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7243 1.2317 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7290 0.2706 0.0000 C.ar 1 <1> -0.0250 4 C4_____ -1.1078 -1.0688 0.0000 C.ar 1 <1> 0.3130 5 C5_____ -2.4131 -1.4908 0.0000 C.ar 1 <1> -0.0860 6 C6_____ -3.3812 -0.5070 0.0000 C.ar 1 <1> -0.3020 7 C7_____ 0.7321 0.2718 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7250 1.2405 0.0000 C.ar 1 <1> -0.0020 9 C9_____ 3.0458 0.8330 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3850 -0.5138 0.0000 C.ar 1 <1> -0.2980 11 C11____ 2.4115 -1.4954 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.1065 -1.0687 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0033 -1.8903 0.0000 O.3 1 <1> -0.7540 14 Cl14____ -4.3201 2.0546 0.0000 Cl 1 <1> 0.2280 15 Cl15____ -1.2772 2.9236 0.0000 Cl 1 <1> 0.2290 16 Cl16____ -5.0504 -1.0326 0.0000 Cl 1 <1> 0.1900 17 Cl17____ 5.0559 -1.0341 0.0000 Cl 1 <1> 0.1820 18 Cl18____ 4.2763 2.0774 0.0000 Cl 1 <1> 0.1740 19 H19____ -2.6726 -2.5433 0.0000 H 1 <1> 0.2880 20 H20____ 1.4912 2.2990 0.0000 H 1 <1> 0.2930 21 H21____ 2.6671 -2.5488 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF22_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF22_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0743 -0.2138 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7443 0.1717 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7490 -0.7894 0.0000 C.ar 1 <1> -0.0250 4 C4_____ -1.1278 -2.1288 0.0000 C.ar 1 <1> 0.3130 5 C5_____ -2.4331 -2.5508 0.0000 C.ar 1 <1> -0.0860 6 C6_____ -3.4012 -1.5670 0.0000 C.ar 1 <1> -0.3020 7 C7_____ 0.7121 -0.7882 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7050 0.1805 0.0000 C.ar 1 <1> -0.0020 9 C9_____ 3.0258 -0.2270 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3650 -1.5738 0.0000 C.ar 1 <1> -0.2980 11 C11____ 2.3915 -2.5554 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.0865 -2.1287 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0233 -2.9503 0.0000 O.3 1 <1> -0.7540 14 Cl14____ -4.3401 0.9946 0.0000 Cl 1 <1> 0.2280 15 Cl15____ -1.2972 1.8636 0.0000 Cl 1 <1> 0.2290 16 Cl16____ -5.0704 -2.0926 0.0000 Cl 1 <1> 0.1900 17 Cl17____ 5.0359 -2.0941 0.0000 Cl 1 <1> 0.1820 18 Cl18____ 4.2563 1.0174 0.0000 Cl 1 <1> 0.1740 19 H19____ -2.6926 -3.6033 0.0000 H 1 <1> 0.2880 20 H20____ 1.4712 1.2390 0.0000 H 1 <1> 0.2930 21 H21____ 2.6471 -3.6088 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF22_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF22_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0743 0.8462 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7443 1.2317 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7490 0.2706 0.0000 C.ar 1 <1> -0.0250 4 C4_____ -1.1278 -1.0688 0.0000 C.ar 1 <1> 0.3130 5 C5_____ -2.4331 -1.4908 0.0000 C.ar 1 <1> -0.0860 6 C6_____ -3.4012 -0.5070 0.0000 C.ar 1 <1> -0.3020 7 C7_____ 0.7121 0.2718 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7050 1.2405 0.0000 C.ar 1 <1> -0.0020 9 C9_____ 3.0258 0.8330 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3650 -0.5138 0.0000 C.ar 1 <1> -0.2980 11 C11____ 2.3915 -1.4954 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.0865 -1.0687 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0233 -1.8903 0.0000 O.3 1 <1> -0.7540 14 Cl14____ -4.3401 2.0546 0.0000 Cl 1 <1> 0.2280 15 Cl15____ -1.2972 2.9236 0.0000 Cl 1 <1> 0.2290 16 Cl16____ -5.0704 -1.0326 0.0000 Cl 1 <1> 0.1900 17 Cl17____ 5.0359 -1.0341 0.0000 Cl 1 <1> 0.1820 18 Cl18____ 4.2563 2.0774 0.0000 Cl 1 <1> 0.1740 19 H19____ -2.6926 -2.5433 0.0000 H 1 <1> 0.2880 20 H20____ 1.4712 2.2990 0.0000 H 1 <1> 0.2930 21 H21____ 2.6471 -2.5488 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF22_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF22_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0543 -0.2138 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7243 0.1717 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7290 -0.7894 0.0000 C.ar 1 <1> -0.0250 4 C4_____ -1.1078 -2.1288 0.0000 C.ar 1 <1> 0.3130 5 C5_____ -2.4131 -2.5508 0.0000 C.ar 1 <1> -0.0860 6 C6_____ -3.3812 -1.5670 0.0000 C.ar 1 <1> -0.3020 7 C7_____ 0.7321 -0.7882 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7250 0.1805 0.0000 C.ar 1 <1> -0.0020 9 C9_____ 3.0458 -0.2270 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3850 -1.5738 0.0000 C.ar 1 <1> -0.2980 11 C11____ 2.4115 -2.5554 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.1065 -2.1287 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0033 -2.9503 0.0000 O.3 1 <1> -0.7540 14 Cl14____ -4.3201 0.9946 0.0000 Cl 1 <1> 0.2280 15 Cl15____ -1.2772 1.8636 0.0000 Cl 1 <1> 0.2290 16 Cl16____ -5.0504 -2.0926 0.0000 Cl 1 <1> 0.1900 17 Cl17____ 5.0559 -2.0941 0.0000 Cl 1 <1> 0.1820 18 Cl18____ 4.2763 1.0174 0.0000 Cl 1 <1> 0.1740 19 H19____ -2.6726 -3.6033 0.0000 H 1 <1> 0.2880 20 H20____ 1.4912 1.2390 0.0000 H 1 <1> 0.2930 21 H21____ 2.6671 -3.6088 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF22_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF22_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0534 -1.1059 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7231 -1.4902 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7287 -0.5283 0.0000 C.ar 1 <1> -0.0250 4 C4_____ -1.1086 0.8109 0.0000 C.ar 1 <1> 0.3130 5 C5_____ -2.4142 1.2317 0.0000 C.ar 1 <1> -0.0860 6 C6_____ -3.3815 0.2470 0.0000 C.ar 1 <1> -0.3020 7 C7_____ 0.7325 -0.5281 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7262 -1.4960 0.0000 C.ar 1 <1> -0.0020 9 C9_____ 3.0466 -1.0873 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3847 0.2597 0.0000 C.ar 1 <1> -0.2980 11 C11____ 2.4103 1.2404 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.1057 0.8126 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0048 1.6333 0.0000 O.3 1 <1> -0.7540 14 Cl14____ -4.3182 -2.3153 0.0000 Cl 1 <1> 0.2280 15 Cl15____ -1.2746 -3.1817 0.0000 Cl 1 <1> 0.2290 16 Cl16____ -5.0512 0.7712 0.0000 Cl 1 <1> 0.1900 17 Cl17____ 5.0551 0.7815 0.0000 Cl 1 <1> 0.1820 18 Cl18____ 4.2782 -2.3307 0.0000 Cl 1 <1> 0.1740 19 H19____ -2.6747 2.2840 0.0000 H 1 <1> 0.2880 20 H20____ 1.4933 -2.5547 0.0000 H 1 <1> 0.2930 21 H21____ 2.6650 2.2941 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF22_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF22_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0734 -0.9559 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7431 -1.3402 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7487 -0.3783 0.0000 C.ar 1 <1> -0.0250 4 C4_____ -1.1286 0.9609 0.0000 C.ar 1 <1> 0.3130 5 C5_____ -2.4342 1.3817 0.0000 C.ar 1 <1> -0.0860 6 C6_____ -3.4015 0.3970 0.0000 C.ar 1 <1> -0.3020 7 C7_____ 0.7125 -0.3781 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7062 -1.3460 0.0000 C.ar 1 <1> -0.0020 9 C9_____ 3.0266 -0.9373 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3647 0.4097 0.0000 C.ar 1 <1> -0.2980 11 C11____ 2.3903 1.3904 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.0857 0.9626 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0248 1.7833 0.0000 O.3 1 <1> -0.7540 14 Cl14____ -4.3382 -2.1653 0.0000 Cl 1 <1> 0.2280 15 Cl15____ -1.2946 -3.0317 0.0000 Cl 1 <1> 0.2290 16 Cl16____ -5.0712 0.9212 0.0000 Cl 1 <1> 0.1900 17 Cl17____ 5.0351 0.9315 0.0000 Cl 1 <1> 0.1820 18 Cl18____ 4.2582 -2.1807 0.0000 Cl 1 <1> 0.1740 19 H19____ -2.6947 2.4340 0.0000 H 1 <1> 0.2880 20 H20____ 1.4733 -2.4047 0.0000 H 1 <1> 0.2930 21 H21____ 2.6450 2.4441 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF22_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF22_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0734 -1.1059 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7431 -1.4902 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7487 -0.5283 0.0000 C.ar 1 <1> -0.0250 4 C4_____ -1.1286 0.8109 0.0000 C.ar 1 <1> 0.3130 5 C5_____ -2.4342 1.2317 0.0000 C.ar 1 <1> -0.0860 6 C6_____ -3.4015 0.2470 0.0000 C.ar 1 <1> -0.3020 7 C7_____ 0.7125 -0.5281 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7062 -1.4960 0.0000 C.ar 1 <1> -0.0020 9 C9_____ 3.0266 -1.0873 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3647 0.2597 0.0000 C.ar 1 <1> -0.2980 11 C11____ 2.3903 1.2404 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.0857 0.8126 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0248 1.6333 0.0000 O.3 1 <1> -0.7540 14 Cl14____ -4.3382 -2.3153 0.0000 Cl 1 <1> 0.2280 15 Cl15____ -1.2946 -3.1817 0.0000 Cl 1 <1> 0.2290 16 Cl16____ -5.0712 0.7712 0.0000 Cl 1 <1> 0.1900 17 Cl17____ 5.0351 0.7815 0.0000 Cl 1 <1> 0.1820 18 Cl18____ 4.2582 -2.3307 0.0000 Cl 1 <1> 0.1740 19 H19____ -2.6947 2.2840 0.0000 H 1 <1> 0.2880 20 H20____ 1.4733 -2.5547 0.0000 H 1 <1> 0.2930 21 H21____ 2.6450 2.2941 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF22_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF22_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0534 -0.9559 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7231 -1.3402 0.0000 C.ar 1 <1> -0.2060 3 C3_____ -0.7287 -0.3783 0.0000 C.ar 1 <1> -0.0250 4 C4_____ -1.1086 0.9609 0.0000 C.ar 1 <1> 0.3130 5 C5_____ -2.4142 1.3817 0.0000 C.ar 1 <1> -0.0860 6 C6_____ -3.3815 0.3970 0.0000 C.ar 1 <1> -0.3020 7 C7_____ 0.7325 -0.3781 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7262 -1.3460 0.0000 C.ar 1 <1> -0.0020 9 C9_____ 3.0466 -0.9373 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3847 0.4097 0.0000 C.ar 1 <1> -0.2980 11 C11____ 2.4103 1.3904 0.0000 C.ar 1 <1> -0.0970 12 C12____ 1.1057 0.9626 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0048 1.7833 0.0000 O.3 1 <1> -0.7540 14 Cl14____ -4.3182 -2.1653 0.0000 Cl 1 <1> 0.2280 15 Cl15____ -1.2746 -3.0317 0.0000 Cl 1 <1> 0.2290 16 Cl16____ -5.0512 0.9212 0.0000 Cl 1 <1> 0.1900 17 Cl17____ 5.0551 0.9315 0.0000 Cl 1 <1> 0.1820 18 Cl18____ 4.2782 -2.1807 0.0000 Cl 1 <1> 0.1740 19 H19____ -2.6747 2.4340 0.0000 H 1 <1> 0.2880 20 H20____ 1.4933 -2.4047 0.0000 H 1 <1> 0.2930 21 H21____ 2.6650 2.4441 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF22_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF22_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0546 -1.1009 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7249 -1.4873 0.0000 C.ar 1 <1> -0.2060 3 C3_____ 0.7289 -0.5271 0.0000 C.ar 1 <1> -0.0250 4 C4_____ 1.1066 0.8127 0.0000 C.ar 1 <1> 0.3130 5 C5_____ 2.4116 1.2357 0.0000 C.ar 1 <1> -0.0860 6 C6_____ 3.3805 0.2526 0.0000 C.ar 1 <1> -0.3020 7 C7_____ -0.7322 -0.5293 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7244 -1.4988 0.0000 C.ar 1 <1> -0.0020 9 C9_____ -3.0455 -1.0923 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3858 0.2542 0.0000 C.ar 1 <1> -0.2980 11 C11____ -2.4130 1.2365 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1076 0.8108 0.0000 C.ar 1 <1> 0.2950 13 O13____ 0.0015 1.6333 0.0000 O.3 1 <1> -0.7540 14 Cl14____ 4.3213 -2.3083 0.0000 Cl 1 <1> 0.2280 15 Cl15____ 1.2791 -3.1796 0.0000 Cl 1 <1> 0.2290 16 Cl16____ 5.0493 0.7794 0.0000 Cl 1 <1> 0.1900 17 Cl17____ -5.0570 0.7732 0.0000 Cl 1 <1> 0.1820 18 Cl18____ -4.2750 -2.3376 0.0000 Cl 1 <1> 0.1740 19 H19____ 2.6703 2.2883 0.0000 H 1 <1> 0.2880 20 H20____ -1.4897 -2.5571 0.0000 H 1 <1> 0.2930 21 H21____ -2.6694 2.2897 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF22_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF22_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0346 -0.9509 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7049 -1.3374 0.0000 C.ar 1 <1> -0.2060 3 C3_____ 0.7089 -0.3771 0.0000 C.ar 1 <1> -0.0250 4 C4_____ 1.0866 0.9627 0.0000 C.ar 1 <1> 0.3130 5 C5_____ 2.3916 1.3857 0.0000 C.ar 1 <1> -0.0860 6 C6_____ 3.3605 0.4026 0.0000 C.ar 1 <1> -0.3020 7 C7_____ -0.7522 -0.3793 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7444 -1.3488 0.0000 C.ar 1 <1> -0.0020 9 C9_____ -3.0655 -0.9423 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4058 0.4042 0.0000 C.ar 1 <1> -0.2980 11 C11____ -2.4330 1.3865 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1276 0.9608 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0185 1.7833 0.0000 O.3 1 <1> -0.7540 14 Cl14____ 4.3013 -2.1583 0.0000 Cl 1 <1> 0.2280 15 Cl15____ 1.2591 -3.0296 0.0000 Cl 1 <1> 0.2290 16 Cl16____ 5.0293 0.9294 0.0000 Cl 1 <1> 0.1900 17 Cl17____ -5.0770 0.9232 0.0000 Cl 1 <1> 0.1820 18 Cl18____ -4.2950 -2.1876 0.0000 Cl 1 <1> 0.1740 19 H19____ 2.6503 2.4383 0.0000 H 1 <1> 0.2880 20 H20____ -1.5097 -2.4071 0.0000 H 1 <1> 0.2930 21 H21____ -2.6894 2.4397 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF22_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF22_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0346 -1.1009 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7049 -1.4873 0.0000 C.ar 1 <1> -0.2060 3 C3_____ 0.7089 -0.5271 0.0000 C.ar 1 <1> -0.0250 4 C4_____ 1.0866 0.8127 0.0000 C.ar 1 <1> 0.3130 5 C5_____ 2.3916 1.2357 0.0000 C.ar 1 <1> -0.0860 6 C6_____ 3.3605 0.2526 0.0000 C.ar 1 <1> -0.3020 7 C7_____ -0.7522 -0.5293 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7444 -1.4988 0.0000 C.ar 1 <1> -0.0020 9 C9_____ -3.0655 -1.0923 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4058 0.2542 0.0000 C.ar 1 <1> -0.2980 11 C11____ -2.4330 1.2365 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1276 0.8108 0.0000 C.ar 1 <1> 0.2950 13 O13____ -0.0185 1.6333 0.0000 O.3 1 <1> -0.7540 14 Cl14____ 4.3013 -2.3083 0.0000 Cl 1 <1> 0.2280 15 Cl15____ 1.2591 -3.1796 0.0000 Cl 1 <1> 0.2290 16 Cl16____ 5.0293 0.7794 0.0000 Cl 1 <1> 0.1900 17 Cl17____ -5.0770 0.7732 0.0000 Cl 1 <1> 0.1820 18 Cl18____ -4.2950 -2.3376 0.0000 Cl 1 <1> 0.1740 19 H19____ 2.6503 2.2883 0.0000 H 1 <1> 0.2880 20 H20____ -1.5097 -2.5571 0.0000 H 1 <1> 0.2930 21 H21____ -2.6894 2.2897 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF22_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF22_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0546 -0.9509 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7249 -1.3374 0.0000 C.ar 1 <1> -0.2060 3 C3_____ 0.7289 -0.3771 0.0000 C.ar 1 <1> -0.0250 4 C4_____ 1.1066 0.9627 0.0000 C.ar 1 <1> 0.3130 5 C5_____ 2.4116 1.3857 0.0000 C.ar 1 <1> -0.0860 6 C6_____ 3.3805 0.4026 0.0000 C.ar 1 <1> -0.3020 7 C7_____ -0.7322 -0.3793 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7244 -1.3488 0.0000 C.ar 1 <1> -0.0020 9 C9_____ -3.0455 -0.9423 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3858 0.4042 0.0000 C.ar 1 <1> -0.2980 11 C11____ -2.4130 1.3865 0.0000 C.ar 1 <1> -0.0970 12 C12____ -1.1076 0.9608 0.0000 C.ar 1 <1> 0.2950 13 O13____ 0.0015 1.7833 0.0000 O.3 1 <1> -0.7540 14 Cl14____ 4.3213 -2.1583 0.0000 Cl 1 <1> 0.2280 15 Cl15____ 1.2791 -3.0296 0.0000 Cl 1 <1> 0.2290 16 Cl16____ 5.0493 0.9294 0.0000 Cl 1 <1> 0.1900 17 Cl17____ -5.0570 0.9232 0.0000 Cl 1 <1> 0.1820 18 Cl18____ -4.2750 -2.1876 0.0000 Cl 1 <1> 0.1740 19 H19____ 2.6703 2.4383 0.0000 H 1 <1> 0.2880 20 H20____ -1.4897 -2.4071 0.0000 H 1 <1> 0.2930 21 H21____ -2.6694 2.4397 0.0000 H 1 <1> 0.2840 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 19 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF23_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF23_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.1205 0.7926 0.0000 C.ar 1 <1> -0.2900 2 C2_____ 1.8101 1.2532 0.0000 C.ar 1 <1> -0.2070 3 C3_____ 0.7471 0.3465 0.0000 C.ar 1 <1> -0.0030 4 C4_____ 1.0990 -1.0056 0.0000 C.ar 1 <1> 0.2790 5 C5_____ 2.3790 -1.4955 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 3.3941 -0.5698 0.0000 C.ar 1 <1> -0.2970 7 C7_____ -0.7400 0.3560 0.0000 C.ar 1 <1> -0.0370 8 C8_____ -1.8094 1.2556 0.0000 C.ar 1 <1> -0.2310 9 C9_____ -3.1151 0.7993 0.0000 C.ar 1 <1> -0.1160 10 C10____ -3.3898 -0.5566 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.3873 -1.4949 0.0000 C.ar 1 <1> -0.0900 12 C12____ -1.1063 -0.9979 0.0000 C.ar 1 <1> 0.2710 13 O13____ -0.0043 -1.8136 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 4.4558 1.9238 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 1.5534 2.9843 0.0000 Cl 1 <1> 0.2600 16 Cl16____ 5.0351 -1.1777 0.0000 Cl 1 <1> 0.1940 17 H17____ -3.9281 1.5163 0.0000 H 1 <1> 0.2700 18 Cl18____ -5.0591 -1.0818 0.0000 Cl 1 <1> 0.1470 19 Cl19____ -1.6674 2.9998 0.0000 Cl 1 <1> 0.2080 20 H20____ 2.5719 -2.5622 0.0000 H 1 <1> 0.2890 21 H21____ -2.5756 -2.5625 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF23_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF23_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.1005 -0.3574 0.0000 C.ar 1 <1> -0.2900 2 C2_____ 1.7901 0.1032 0.0000 C.ar 1 <1> -0.2070 3 C3_____ 0.7271 -0.8035 0.0000 C.ar 1 <1> -0.0030 4 C4_____ 1.0790 -2.1556 0.0000 C.ar 1 <1> 0.2790 5 C5_____ 2.3590 -2.6455 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 3.3741 -1.7198 0.0000 C.ar 1 <1> -0.2970 7 C7_____ -0.7600 -0.7940 0.0000 C.ar 1 <1> -0.0370 8 C8_____ -1.8294 0.1056 0.0000 C.ar 1 <1> -0.2310 9 C9_____ -3.1351 -0.3507 0.0000 C.ar 1 <1> -0.1160 10 C10____ -3.4098 -1.7066 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.4073 -2.6449 0.0000 C.ar 1 <1> -0.0900 12 C12____ -1.1263 -2.1479 0.0000 C.ar 1 <1> 0.2710 13 O13____ -0.0243 -2.9636 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 4.4358 0.7738 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 1.5334 1.8343 0.0000 Cl 1 <1> 0.2600 16 Cl16____ 5.0151 -2.3277 0.0000 Cl 1 <1> 0.1940 17 H17____ -3.9481 0.3663 0.0000 H 1 <1> 0.2700 18 Cl18____ -5.0791 -2.2318 0.0000 Cl 1 <1> 0.1470 19 Cl19____ -1.6874 1.8498 0.0000 Cl 1 <1> 0.2080 20 H20____ 2.5519 -3.7122 0.0000 H 1 <1> 0.2890 21 H21____ -2.5956 -3.7125 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF23_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:18 2003 @MOLECULE PCDF23_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.1005 0.7926 0.0000 C.ar 1 <1> -0.2900 2 C2_____ 1.7901 1.2532 0.0000 C.ar 1 <1> -0.2070 3 C3_____ 0.7271 0.3465 0.0000 C.ar 1 <1> -0.0030 4 C4_____ 1.0790 -1.0056 0.0000 C.ar 1 <1> 0.2790 5 C5_____ 2.3590 -1.4955 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 3.3741 -0.5698 0.0000 C.ar 1 <1> -0.2970 7 C7_____ -0.7600 0.3560 0.0000 C.ar 1 <1> -0.0370 8 C8_____ -1.8294 1.2556 0.0000 C.ar 1 <1> -0.2310 9 C9_____ -3.1351 0.7993 0.0000 C.ar 1 <1> -0.1160 10 C10____ -3.4098 -0.5566 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.4073 -1.4949 0.0000 C.ar 1 <1> -0.0900 12 C12____ -1.1263 -0.9979 0.0000 C.ar 1 <1> 0.2710 13 O13____ -0.0243 -1.8136 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 4.4358 1.9238 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 1.5334 2.9843 0.0000 Cl 1 <1> 0.2600 16 Cl16____ 5.0151 -1.1777 0.0000 Cl 1 <1> 0.1940 17 H17____ -3.9481 1.5163 0.0000 H 1 <1> 0.2700 18 Cl18____ -5.0791 -1.0818 0.0000 Cl 1 <1> 0.1470 19 Cl19____ -1.6874 2.9998 0.0000 Cl 1 <1> 0.2080 20 H20____ 2.5519 -2.5622 0.0000 H 1 <1> 0.2890 21 H21____ -2.5956 -2.5625 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF23_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:18 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF23_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.1205 -0.3574 0.0000 C.ar 1 <1> -0.2900 2 C2_____ 1.8101 0.1032 0.0000 C.ar 1 <1> -0.2070 3 C3_____ 0.7471 -0.8035 0.0000 C.ar 1 <1> -0.0030 4 C4_____ 1.0990 -2.1556 0.0000 C.ar 1 <1> 0.2790 5 C5_____ 2.3790 -2.6455 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 3.3941 -1.7198 0.0000 C.ar 1 <1> -0.2970 7 C7_____ -0.7400 -0.7940 0.0000 C.ar 1 <1> -0.0370 8 C8_____ -1.8094 0.1056 0.0000 C.ar 1 <1> -0.2310 9 C9_____ -3.1151 -0.3507 0.0000 C.ar 1 <1> -0.1160 10 C10____ -3.3898 -1.7066 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.3873 -2.6449 0.0000 C.ar 1 <1> -0.0900 12 C12____ -1.1063 -2.1479 0.0000 C.ar 1 <1> 0.2710 13 O13____ -0.0043 -2.9636 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 4.4558 0.7738 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 1.5534 1.8343 0.0000 Cl 1 <1> 0.2600 16 Cl16____ 5.0351 -2.3277 0.0000 Cl 1 <1> 0.1940 17 H17____ -3.9281 0.3663 0.0000 H 1 <1> 0.2700 18 Cl18____ -5.0591 -2.2318 0.0000 Cl 1 <1> 0.1470 19 Cl19____ -1.6674 1.8498 0.0000 Cl 1 <1> 0.2080 20 H20____ 2.5719 -3.7122 0.0000 H 1 <1> 0.2890 21 H21____ -2.5756 -3.7125 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF23_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF23_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.1229 0.7978 0.0000 C.ar 1 <1> -0.2900 2 C2_____ -1.8117 1.2562 0.0000 C.ar 1 <1> -0.2070 3 C3_____ -0.7501 0.3478 0.0000 C.ar 1 <1> -0.0030 4 C4_____ -1.1043 -1.0037 0.0000 C.ar 1 <1> 0.2790 5 C5_____ -2.3851 -1.4916 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.3987 -0.5642 0.0000 C.ar 1 <1> -0.2970 7 C7_____ 0.7369 0.3548 0.0000 C.ar 1 <1> -0.0370 8 C8_____ 1.8078 1.2526 0.0000 C.ar 1 <1> -0.2310 9 C9_____ 3.1127 0.7942 0.0000 C.ar 1 <1> -0.1160 10 C10____ 3.3852 -0.5622 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.3812 -1.4989 0.0000 C.ar 1 <1> -0.0900 12 C12____ 1.1010 -0.9997 0.0000 C.ar 1 <1> 0.2710 13 O13____ -0.0024 -1.8136 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -4.4563 1.9312 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.5521 2.9869 0.0000 Cl 1 <1> 0.2600 16 Cl16____ -5.0408 -1.1693 0.0000 Cl 1 <1> 0.1940 17 H17____ 3.9269 1.5098 0.0000 H 1 <1> 0.2700 18 Cl18____ 5.0536 -1.0901 0.0000 Cl 1 <1> 0.1470 19 Cl19____ 1.6686 2.9971 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.5798 -2.5580 0.0000 H 1 <1> 0.2890 21 H21____ 2.5677 -2.5667 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF23_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF23_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.1429 -0.3522 0.0000 C.ar 1 <1> -0.2900 2 C2_____ -1.8317 0.1062 0.0000 C.ar 1 <1> -0.2070 3 C3_____ -0.7702 -0.8022 0.0000 C.ar 1 <1> -0.0030 4 C4_____ -1.1243 -2.1537 0.0000 C.ar 1 <1> 0.2790 5 C5_____ -2.4051 -2.6416 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.4187 -1.7142 0.0000 C.ar 1 <1> -0.2970 7 C7_____ 0.7169 -0.7952 0.0000 C.ar 1 <1> -0.0370 8 C8_____ 1.7878 0.1026 0.0000 C.ar 1 <1> -0.2310 9 C9_____ 3.0927 -0.3558 0.0000 C.ar 1 <1> -0.1160 10 C10____ 3.3652 -1.7122 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.3612 -2.6489 0.0000 C.ar 1 <1> -0.0900 12 C12____ 1.0810 -2.1497 0.0000 C.ar 1 <1> 0.2710 13 O13____ -0.0224 -2.9636 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -4.4763 0.7812 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.5721 1.8369 0.0000 Cl 1 <1> 0.2600 16 Cl16____ -5.0608 -2.3193 0.0000 Cl 1 <1> 0.1940 17 H17____ 3.9069 0.3598 0.0000 H 1 <1> 0.2700 18 Cl18____ 5.0336 -2.2401 0.0000 Cl 1 <1> 0.1470 19 Cl19____ 1.6486 1.8471 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.5998 -3.7080 0.0000 H 1 <1> 0.2890 21 H21____ 2.5477 -3.7167 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF23_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF23_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.1429 0.7978 0.0000 C.ar 1 <1> -0.2900 2 C2_____ -1.8317 1.2562 0.0000 C.ar 1 <1> -0.2070 3 C3_____ -0.7702 0.3478 0.0000 C.ar 1 <1> -0.0030 4 C4_____ -1.1243 -1.0037 0.0000 C.ar 1 <1> 0.2790 5 C5_____ -2.4051 -1.4916 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.4187 -0.5642 0.0000 C.ar 1 <1> -0.2970 7 C7_____ 0.7169 0.3548 0.0000 C.ar 1 <1> -0.0370 8 C8_____ 1.7878 1.2526 0.0000 C.ar 1 <1> -0.2310 9 C9_____ 3.0927 0.7942 0.0000 C.ar 1 <1> -0.1160 10 C10____ 3.3652 -0.5622 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.3612 -1.4989 0.0000 C.ar 1 <1> -0.0900 12 C12____ 1.0810 -0.9997 0.0000 C.ar 1 <1> 0.2710 13 O13____ -0.0224 -1.8136 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -4.4763 1.9312 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.5721 2.9869 0.0000 Cl 1 <1> 0.2600 16 Cl16____ -5.0608 -1.1693 0.0000 Cl 1 <1> 0.1940 17 H17____ 3.9069 1.5098 0.0000 H 1 <1> 0.2700 18 Cl18____ 5.0336 -1.0901 0.0000 Cl 1 <1> 0.1470 19 Cl19____ 1.6486 2.9971 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.5998 -2.5580 0.0000 H 1 <1> 0.2890 21 H21____ 2.5477 -2.5667 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF23_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF23_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.1229 -0.3522 0.0000 C.ar 1 <1> -0.2900 2 C2_____ -1.8117 0.1062 0.0000 C.ar 1 <1> -0.2070 3 C3_____ -0.7501 -0.8022 0.0000 C.ar 1 <1> -0.0030 4 C4_____ -1.1043 -2.1537 0.0000 C.ar 1 <1> 0.2790 5 C5_____ -2.3851 -2.6416 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.3987 -1.7142 0.0000 C.ar 1 <1> -0.2970 7 C7_____ 0.7369 -0.7952 0.0000 C.ar 1 <1> -0.0370 8 C8_____ 1.8078 0.1026 0.0000 C.ar 1 <1> -0.2310 9 C9_____ 3.1127 -0.3558 0.0000 C.ar 1 <1> -0.1160 10 C10____ 3.3852 -1.7122 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.3812 -2.6489 0.0000 C.ar 1 <1> -0.0900 12 C12____ 1.1010 -2.1497 0.0000 C.ar 1 <1> 0.2710 13 O13____ -0.0024 -2.9636 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -4.4563 0.7812 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.5521 1.8369 0.0000 Cl 1 <1> 0.2600 16 Cl16____ -5.0408 -2.3193 0.0000 Cl 1 <1> 0.1940 17 H17____ 3.9269 0.3598 0.0000 H 1 <1> 0.2700 18 Cl18____ 5.0536 -2.2401 0.0000 Cl 1 <1> 0.1470 19 Cl19____ 1.6686 1.8471 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.5798 -3.7080 0.0000 H 1 <1> 0.2890 21 H21____ 2.5677 -3.7167 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF23_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF23_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.1245 -1.0330 0.0000 C.ar 1 <1> -0.2900 2 C2_____ -1.8141 -1.4938 0.0000 C.ar 1 <1> -0.2070 3 C3_____ -0.7510 -0.5873 0.0000 C.ar 1 <1> -0.0030 4 C4_____ -1.1028 0.7649 0.0000 C.ar 1 <1> 0.2790 5 C5_____ -2.3827 1.2550 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.3979 0.3294 0.0000 C.ar 1 <1> -0.2970 7 C7_____ 0.7360 -0.5969 0.0000 C.ar 1 <1> -0.0370 8 C8_____ 1.8054 -1.4966 0.0000 C.ar 1 <1> -0.2310 9 C9_____ 3.1111 -1.0405 0.0000 C.ar 1 <1> -0.1160 10 C10____ 3.3860 0.3153 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.3836 1.2538 0.0000 C.ar 1 <1> -0.0900 12 C12____ 1.1025 0.7570 0.0000 C.ar 1 <1> 0.2710 13 O13____ 0.0006 1.5727 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -4.4599 -2.1641 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.5576 -3.2249 0.0000 Cl 1 <1> 0.2600 16 Cl16____ -5.0389 0.9375 0.0000 Cl 1 <1> 0.1940 17 H17____ 3.9240 -1.7576 0.0000 H 1 <1> 0.2700 18 Cl18____ 5.0553 0.8403 0.0000 Cl 1 <1> 0.1470 19 Cl19____ 1.6631 -3.2408 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.5755 2.3217 0.0000 H 1 <1> 0.2890 21 H21____ 2.5720 2.3213 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF23_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF23_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.1445 -0.8930 0.0000 C.ar 1 <1> -0.2900 2 C2_____ -1.8341 -1.3538 0.0000 C.ar 1 <1> -0.2070 3 C3_____ -0.7710 -0.4473 0.0000 C.ar 1 <1> -0.0030 4 C4_____ -1.1228 0.9049 0.0000 C.ar 1 <1> 0.2790 5 C5_____ -2.4027 1.3950 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.4179 0.4694 0.0000 C.ar 1 <1> -0.2970 7 C7_____ 0.7160 -0.4569 0.0000 C.ar 1 <1> -0.0370 8 C8_____ 1.7854 -1.3566 0.0000 C.ar 1 <1> -0.2310 9 C9_____ 3.0911 -0.9005 0.0000 C.ar 1 <1> -0.1160 10 C10____ 3.3660 0.4553 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.3636 1.3938 0.0000 C.ar 1 <1> -0.0900 12 C12____ 1.0825 0.8970 0.0000 C.ar 1 <1> 0.2710 13 O13____ -0.0194 1.7127 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -4.4799 -2.0241 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.5776 -3.0849 0.0000 Cl 1 <1> 0.2600 16 Cl16____ -5.0589 1.0775 0.0000 Cl 1 <1> 0.1940 17 H17____ 3.9040 -1.6176 0.0000 H 1 <1> 0.2700 18 Cl18____ 5.0353 0.9803 0.0000 Cl 1 <1> 0.1470 19 Cl19____ 1.6431 -3.1008 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.5955 2.4617 0.0000 H 1 <1> 0.2890 21 H21____ 2.5520 2.4613 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF23_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF23_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.1445 -1.0330 0.0000 C.ar 1 <1> -0.2900 2 C2_____ -1.8341 -1.4938 0.0000 C.ar 1 <1> -0.2070 3 C3_____ -0.7710 -0.5873 0.0000 C.ar 1 <1> -0.0030 4 C4_____ -1.1228 0.7649 0.0000 C.ar 1 <1> 0.2790 5 C5_____ -2.4027 1.2550 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.4179 0.3294 0.0000 C.ar 1 <1> -0.2970 7 C7_____ 0.7160 -0.5969 0.0000 C.ar 1 <1> -0.0370 8 C8_____ 1.7854 -1.4966 0.0000 C.ar 1 <1> -0.2310 9 C9_____ 3.0911 -1.0405 0.0000 C.ar 1 <1> -0.1160 10 C10____ 3.3660 0.3153 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.3636 1.2538 0.0000 C.ar 1 <1> -0.0900 12 C12____ 1.0825 0.7570 0.0000 C.ar 1 <1> 0.2710 13 O13____ -0.0194 1.5727 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -4.4799 -2.1641 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.5776 -3.2249 0.0000 Cl 1 <1> 0.2600 16 Cl16____ -5.0589 0.9375 0.0000 Cl 1 <1> 0.1940 17 H17____ 3.9040 -1.7576 0.0000 H 1 <1> 0.2700 18 Cl18____ 5.0353 0.8403 0.0000 Cl 1 <1> 0.1470 19 Cl19____ 1.6431 -3.2408 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.5955 2.3217 0.0000 H 1 <1> 0.2890 21 H21____ 2.5520 2.3213 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF23_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF23_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.1245 -0.8930 0.0000 C.ar 1 <1> -0.2900 2 C2_____ -1.8141 -1.3538 0.0000 C.ar 1 <1> -0.2070 3 C3_____ -0.7510 -0.4473 0.0000 C.ar 1 <1> -0.0030 4 C4_____ -1.1028 0.9049 0.0000 C.ar 1 <1> 0.2790 5 C5_____ -2.3827 1.3950 0.0000 C.ar 1 <1> -0.0840 6 C6_____ -3.3979 0.4694 0.0000 C.ar 1 <1> -0.2970 7 C7_____ 0.7360 -0.4569 0.0000 C.ar 1 <1> -0.0370 8 C8_____ 1.8054 -1.3566 0.0000 C.ar 1 <1> -0.2310 9 C9_____ 3.1111 -0.9005 0.0000 C.ar 1 <1> -0.1160 10 C10____ 3.3860 0.4553 0.0000 C.ar 1 <1> -0.3260 11 C11____ 2.3836 1.3938 0.0000 C.ar 1 <1> -0.0900 12 C12____ 1.1025 0.8970 0.0000 C.ar 1 <1> 0.2710 13 O13____ 0.0006 1.7127 0.0000 O.3 1 <1> -0.7480 14 Cl14____ -4.4599 -2.0241 0.0000 Cl 1 <1> 0.2240 15 Cl15____ -1.5576 -3.0849 0.0000 Cl 1 <1> 0.2600 16 Cl16____ -5.0389 1.0775 0.0000 Cl 1 <1> 0.1940 17 H17____ 3.9240 -1.6176 0.0000 H 1 <1> 0.2700 18 Cl18____ 5.0553 0.9803 0.0000 Cl 1 <1> 0.1470 19 Cl19____ 1.6631 -3.1008 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.5755 2.4617 0.0000 H 1 <1> 0.2890 21 H21____ 2.5720 2.4613 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF23_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF23_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.1191 -1.0382 0.0000 C.ar 1 <1> -0.2900 2 C2_____ 1.8079 -1.4968 0.0000 C.ar 1 <1> -0.2070 3 C3_____ 0.7463 -0.5885 0.0000 C.ar 1 <1> -0.0030 4 C4_____ 1.1004 0.7631 0.0000 C.ar 1 <1> 0.2790 5 C5_____ 2.3811 1.2511 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 3.3948 0.3238 0.0000 C.ar 1 <1> -0.2970 7 C7_____ -0.7407 -0.5957 0.0000 C.ar 1 <1> -0.0370 8 C8_____ -1.8116 -1.4936 0.0000 C.ar 1 <1> -0.2310 9 C9_____ -3.1165 -1.0354 0.0000 C.ar 1 <1> -0.1160 10 C10____ -3.3891 0.3209 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.3852 1.2578 0.0000 C.ar 1 <1> -0.0900 12 C12____ -1.1049 0.7588 0.0000 C.ar 1 <1> 0.2710 13 O13____ -0.0017 1.5727 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 4.4526 -2.1715 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 1.5486 -3.2275 0.0000 Cl 1 <1> 0.2600 16 Cl16____ 5.0368 0.9291 0.0000 Cl 1 <1> 0.1940 17 H17____ -3.9306 -1.7511 0.0000 H 1 <1> 0.2700 18 Cl18____ -5.0576 0.8487 0.0000 Cl 1 <1> 0.1470 19 Cl19____ -1.6721 -3.2381 0.0000 Cl 1 <1> 0.2080 20 H20____ 2.5756 2.3175 0.0000 H 1 <1> 0.2890 21 H21____ -2.5718 2.3256 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF23_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF23_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0991 -0.9182 0.0000 C.ar 1 <1> -0.2900 2 C2_____ 1.7879 -1.3768 0.0000 C.ar 1 <1> -0.2070 3 C3_____ 0.7263 -0.4685 0.0000 C.ar 1 <1> -0.0030 4 C4_____ 1.0804 0.8831 0.0000 C.ar 1 <1> 0.2790 5 C5_____ 2.3611 1.3711 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 3.3748 0.4438 0.0000 C.ar 1 <1> -0.2970 7 C7_____ -0.7607 -0.4757 0.0000 C.ar 1 <1> -0.0370 8 C8_____ -1.8316 -1.3736 0.0000 C.ar 1 <1> -0.2310 9 C9_____ -3.1365 -0.9154 0.0000 C.ar 1 <1> -0.1160 10 C10____ -3.4091 0.4409 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.4052 1.3778 0.0000 C.ar 1 <1> -0.0900 12 C12____ -1.1249 0.8788 0.0000 C.ar 1 <1> 0.2710 13 O13____ -0.0217 1.6927 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 4.4326 -2.0515 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 1.5286 -3.1075 0.0000 Cl 1 <1> 0.2600 16 Cl16____ 5.0168 1.0491 0.0000 Cl 1 <1> 0.1940 17 H17____ -3.9506 -1.6311 0.0000 H 1 <1> 0.2700 18 Cl18____ -5.0776 0.9687 0.0000 Cl 1 <1> 0.1470 19 Cl19____ -1.6921 -3.1181 0.0000 Cl 1 <1> 0.2080 20 H20____ 2.5556 2.4375 0.0000 H 1 <1> 0.2890 21 H21____ -2.5918 2.4456 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF23_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF23_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0991 -1.0382 0.0000 C.ar 1 <1> -0.2900 2 C2_____ 1.7879 -1.4968 0.0000 C.ar 1 <1> -0.2070 3 C3_____ 0.7263 -0.5885 0.0000 C.ar 1 <1> -0.0030 4 C4_____ 1.0804 0.7631 0.0000 C.ar 1 <1> 0.2790 5 C5_____ 2.3611 1.2511 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 3.3748 0.3238 0.0000 C.ar 1 <1> -0.2970 7 C7_____ -0.7607 -0.5957 0.0000 C.ar 1 <1> -0.0370 8 C8_____ -1.8316 -1.4936 0.0000 C.ar 1 <1> -0.2310 9 C9_____ -3.1365 -1.0354 0.0000 C.ar 1 <1> -0.1160 10 C10____ -3.4091 0.3209 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.4052 1.2578 0.0000 C.ar 1 <1> -0.0900 12 C12____ -1.1249 0.7588 0.0000 C.ar 1 <1> 0.2710 13 O13____ -0.0217 1.5727 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 4.4326 -2.1715 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 1.5286 -3.2275 0.0000 Cl 1 <1> 0.2600 16 Cl16____ 5.0168 0.9291 0.0000 Cl 1 <1> 0.1940 17 H17____ -3.9506 -1.7511 0.0000 H 1 <1> 0.2700 18 Cl18____ -5.0776 0.8487 0.0000 Cl 1 <1> 0.1470 19 Cl19____ -1.6921 -3.2381 0.0000 Cl 1 <1> 0.2080 20 H20____ 2.5556 2.3175 0.0000 H 1 <1> 0.2890 21 H21____ -2.5918 2.3256 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF23_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF23_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.1191 -0.9182 0.0000 C.ar 1 <1> -0.2900 2 C2_____ 1.8079 -1.3768 0.0000 C.ar 1 <1> -0.2070 3 C3_____ 0.7463 -0.4685 0.0000 C.ar 1 <1> -0.0030 4 C4_____ 1.1004 0.8831 0.0000 C.ar 1 <1> 0.2790 5 C5_____ 2.3811 1.3711 0.0000 C.ar 1 <1> -0.0840 6 C6_____ 3.3948 0.4438 0.0000 C.ar 1 <1> -0.2970 7 C7_____ -0.7407 -0.4757 0.0000 C.ar 1 <1> -0.0370 8 C8_____ -1.8116 -1.3736 0.0000 C.ar 1 <1> -0.2310 9 C9_____ -3.1165 -0.9154 0.0000 C.ar 1 <1> -0.1160 10 C10____ -3.3891 0.4409 0.0000 C.ar 1 <1> -0.3260 11 C11____ -2.3852 1.3778 0.0000 C.ar 1 <1> -0.0900 12 C12____ -1.1049 0.8788 0.0000 C.ar 1 <1> 0.2710 13 O13____ -0.0017 1.6927 0.0000 O.3 1 <1> -0.7480 14 Cl14____ 4.4526 -2.0515 0.0000 Cl 1 <1> 0.2240 15 Cl15____ 1.5486 -3.1075 0.0000 Cl 1 <1> 0.2600 16 Cl16____ 5.0368 1.0491 0.0000 Cl 1 <1> 0.1940 17 H17____ -3.9306 -1.6311 0.0000 H 1 <1> 0.2700 18 Cl18____ -5.0576 0.9687 0.0000 Cl 1 <1> 0.1470 19 Cl19____ -1.6721 -3.1181 0.0000 Cl 1 <1> 0.2080 20 H20____ 2.5756 2.4375 0.0000 H 1 <1> 0.2890 21 H21____ -2.5718 2.4456 0.0000 H 1 <1> 0.2850 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 20 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF24_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF24_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0421 0.8301 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7218 1.2294 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7312 0.2599 0.0000 C.ar 1 <1> -0.0270 4 C4_____ 1.1041 -1.0827 0.0000 C.ar 1 <1> 0.3890 5 C5_____ 2.4146 -1.4888 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3899 -0.5158 0.0000 C.ar 1 <1> -0.1020 7 C7_____ -0.7308 0.2626 0.0000 C.ar 1 <1> -0.0690 8 C8_____ -1.7243 1.2343 0.0000 C.ar 1 <1> -0.0510 9 C9_____ -3.0452 0.8259 0.0000 C.ar 1 <1> -0.1780 10 C10____ -3.3801 -0.5246 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4106 -1.5060 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1027 -1.0781 0.0000 C.ar 1 <1> 0.3680 13 O13____ 0.0020 -1.8985 0.0000 O.3 1 <1> -0.7280 14 Cl14____ 4.3487 1.9944 0.0000 Cl 1 <1> 0.1850 15 Cl15____ 1.2835 2.9237 0.0000 Cl 1 <1> 0.2270 16 H16____ 4.4367 -0.7973 0.0000 H 1 <1> 0.2760 17 Cl17____ -5.0791 -0.9441 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.8402 -3.1863 0.0000 Cl 1 <1> 0.2250 19 H19____ -3.8425 1.5603 0.0000 H 1 <1> 0.2500 20 H20____ -1.4831 2.2911 0.0000 H 1 <1> 0.2720 21 Cl21____ -2.7689 -3.2190 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF24_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF24_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0221 -0.2399 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7018 0.1594 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7112 -0.8101 0.0000 C.ar 1 <1> -0.0270 4 C4_____ 1.0841 -2.1527 0.0000 C.ar 1 <1> 0.3890 5 C5_____ 2.3946 -2.5588 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3699 -1.5858 0.0000 C.ar 1 <1> -0.1020 7 C7_____ -0.7508 -0.8074 0.0000 C.ar 1 <1> -0.0690 8 C8_____ -1.7443 0.1643 0.0000 C.ar 1 <1> -0.0510 9 C9_____ -3.0652 -0.2441 0.0000 C.ar 1 <1> -0.1780 10 C10____ -3.4001 -1.5946 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4306 -2.5760 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1227 -2.1481 0.0000 C.ar 1 <1> 0.3680 13 O13____ -0.0180 -2.9685 0.0000 O.3 1 <1> -0.7280 14 Cl14____ 4.3287 0.9244 0.0000 Cl 1 <1> 0.1850 15 Cl15____ 1.2635 1.8537 0.0000 Cl 1 <1> 0.2270 16 H16____ 4.4167 -1.8673 0.0000 H 1 <1> 0.2760 17 Cl17____ -5.0991 -2.0141 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.8202 -4.2563 0.0000 Cl 1 <1> 0.2250 19 H19____ -3.8625 0.4903 0.0000 H 1 <1> 0.2500 20 H20____ -1.5031 1.2211 0.0000 H 1 <1> 0.2720 21 Cl21____ -2.7889 -4.2890 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF24_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF24_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0221 0.8301 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7018 1.2294 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7112 0.2599 0.0000 C.ar 1 <1> -0.0270 4 C4_____ 1.0841 -1.0827 0.0000 C.ar 1 <1> 0.3890 5 C5_____ 2.3946 -1.4888 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3699 -0.5158 0.0000 C.ar 1 <1> -0.1020 7 C7_____ -0.7508 0.2626 0.0000 C.ar 1 <1> -0.0690 8 C8_____ -1.7443 1.2343 0.0000 C.ar 1 <1> -0.0510 9 C9_____ -3.0652 0.8259 0.0000 C.ar 1 <1> -0.1780 10 C10____ -3.4001 -0.5246 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4306 -1.5060 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1227 -1.0781 0.0000 C.ar 1 <1> 0.3680 13 O13____ -0.0180 -1.8985 0.0000 O.3 1 <1> -0.7280 14 Cl14____ 4.3287 1.9944 0.0000 Cl 1 <1> 0.1850 15 Cl15____ 1.2635 2.9237 0.0000 Cl 1 <1> 0.2270 16 H16____ 4.4167 -0.7973 0.0000 H 1 <1> 0.2760 17 Cl17____ -5.0991 -0.9441 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.8202 -3.1863 0.0000 Cl 1 <1> 0.2250 19 H19____ -3.8625 1.5603 0.0000 H 1 <1> 0.2500 20 H20____ -1.5031 2.2911 0.0000 H 1 <1> 0.2720 21 Cl21____ -2.7889 -3.2190 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF24_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:19 2003 @MOLECULE PCDF24_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0421 -0.2399 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7218 0.1594 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7312 -0.8101 0.0000 C.ar 1 <1> -0.0270 4 C4_____ 1.1041 -2.1527 0.0000 C.ar 1 <1> 0.3890 5 C5_____ 2.4146 -2.5588 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3899 -1.5858 0.0000 C.ar 1 <1> -0.1020 7 C7_____ -0.7308 -0.8074 0.0000 C.ar 1 <1> -0.0690 8 C8_____ -1.7243 0.1643 0.0000 C.ar 1 <1> -0.0510 9 C9_____ -3.0452 -0.2441 0.0000 C.ar 1 <1> -0.1780 10 C10____ -3.3801 -1.5946 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4106 -2.5760 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1027 -2.1481 0.0000 C.ar 1 <1> 0.3680 13 O13____ 0.0020 -2.9685 0.0000 O.3 1 <1> -0.7280 14 Cl14____ 4.3487 0.9244 0.0000 Cl 1 <1> 0.1850 15 Cl15____ 1.2835 1.8537 0.0000 Cl 1 <1> 0.2270 16 H16____ 4.4367 -1.8673 0.0000 H 1 <1> 0.2760 17 Cl17____ -5.0791 -2.0141 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.8402 -4.2563 0.0000 Cl 1 <1> 0.2250 19 H19____ -3.8425 0.4903 0.0000 H 1 <1> 0.2500 20 H20____ -1.4831 1.2211 0.0000 H 1 <1> 0.2720 21 Cl21____ -2.7689 -4.2890 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF24_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:19 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF24_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0424 0.8268 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7225 1.2275 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -0.7308 0.2590 0.0000 C.ar 1 <1> -0.0270 4 C4_____ -1.1023 -1.0839 0.0000 C.ar 1 <1> 0.3890 5 C5_____ -2.4124 -1.4915 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -3.3887 -0.5196 0.0000 C.ar 1 <1> -0.1020 7 C7_____ 0.7311 0.2634 0.0000 C.ar 1 <1> -0.0690 8 C8_____ 1.7235 1.2362 0.0000 C.ar 1 <1> -0.0510 9 C9_____ 3.0449 0.8293 0.0000 C.ar 1 <1> -0.1780 10 C10____ 3.3813 -0.5209 0.0000 C.ar 1 <1> -0.3100 11 C11____ 2.4129 -1.5034 0.0000 C.ar 1 <1> -0.2960 12 C12____ 1.1045 -1.0768 0.0000 C.ar 1 <1> 0.3680 13 O13____ 0.0008 -1.8985 0.0000 O.3 1 <1> -0.7280 14 Cl14____ -4.3502 1.9896 0.0000 Cl 1 <1> 0.1850 15 Cl15____ -1.2860 2.9222 0.0000 Cl 1 <1> 0.2270 16 H16____ -4.4352 -0.8022 0.0000 H 1 <1> 0.2760 17 Cl17____ 5.0807 -0.9385 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -2.8361 -3.1894 0.0000 Cl 1 <1> 0.2250 19 H19____ 3.8414 1.5645 0.0000 H 1 <1> 0.2500 20 H20____ 1.4812 2.2928 0.0000 H 1 <1> 0.2720 21 Cl21____ 2.7731 -3.2159 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF24_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF24_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8424 -0.2432 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -2.5225 0.1575 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -1.5308 -0.8110 0.0000 C.ar 1 <1> -0.0270 4 C4_____ -1.9023 -2.1539 0.0000 C.ar 1 <1> 0.3890 5 C5_____ -3.2124 -2.5615 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -4.1887 -1.5896 0.0000 C.ar 1 <1> -0.1020 7 C7_____ -0.0689 -0.8066 0.0000 C.ar 1 <1> -0.0690 8 C8_____ 0.9235 0.1662 0.0000 C.ar 1 <1> -0.0510 9 C9_____ 2.2449 -0.2407 0.0000 C.ar 1 <1> -0.1780 10 C10____ 2.5813 -1.5909 0.0000 C.ar 1 <1> -0.3100 11 C11____ 1.6129 -2.5734 0.0000 C.ar 1 <1> -0.2960 12 C12____ 0.3045 -2.1468 0.0000 C.ar 1 <1> 0.3680 13 O13____ -0.7992 -2.9685 0.0000 O.3 1 <1> -0.7280 14 Cl14____ -5.1502 0.9196 0.0000 Cl 1 <1> 0.1850 15 Cl15____ -2.0861 1.8522 0.0000 Cl 1 <1> 0.2270 16 H16____ -5.2352 -1.8722 0.0000 H 1 <1> 0.2760 17 Cl17____ 4.2807 -2.0085 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -3.6361 -4.2594 0.0000 Cl 1 <1> 0.2250 19 H19____ 3.0414 0.4945 0.0000 H 1 <1> 0.2500 20 H20____ 0.6812 1.2228 0.0000 H 1 <1> 0.2720 21 Cl21____ 1.9731 -4.2859 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF24_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF24_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8424 0.8268 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -2.5225 1.2275 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -1.5308 0.2590 0.0000 C.ar 1 <1> -0.0270 4 C4_____ -1.9023 -1.0839 0.0000 C.ar 1 <1> 0.3890 5 C5_____ -3.2124 -1.4915 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -4.1887 -0.5196 0.0000 C.ar 1 <1> -0.1020 7 C7_____ -0.0689 0.2634 0.0000 C.ar 1 <1> -0.0690 8 C8_____ 0.9235 1.2362 0.0000 C.ar 1 <1> -0.0510 9 C9_____ 2.2449 0.8293 0.0000 C.ar 1 <1> -0.1780 10 C10____ 2.5813 -0.5209 0.0000 C.ar 1 <1> -0.3100 11 C11____ 1.6129 -1.5034 0.0000 C.ar 1 <1> -0.2960 12 C12____ 0.3045 -1.0768 0.0000 C.ar 1 <1> 0.3680 13 O13____ -0.7992 -1.8985 0.0000 O.3 1 <1> -0.7280 14 Cl14____ -5.1502 1.9896 0.0000 Cl 1 <1> 0.1850 15 Cl15____ -2.0861 2.9222 0.0000 Cl 1 <1> 0.2270 16 H16____ -5.2352 -0.8022 0.0000 H 1 <1> 0.2760 17 Cl17____ 4.2807 -0.9385 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -3.6361 -3.1894 0.0000 Cl 1 <1> 0.2250 19 H19____ 3.0414 1.5645 0.0000 H 1 <1> 0.2500 20 H20____ 0.6812 2.2928 0.0000 H 1 <1> 0.2720 21 Cl21____ 1.9731 -3.2159 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF24_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF24_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0424 -0.2432 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7225 0.1575 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -0.7308 -0.8110 0.0000 C.ar 1 <1> -0.0270 4 C4_____ -1.1023 -2.1539 0.0000 C.ar 1 <1> 0.3890 5 C5_____ -2.4124 -2.5615 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -3.3887 -1.5896 0.0000 C.ar 1 <1> -0.1020 7 C7_____ 0.7311 -0.8066 0.0000 C.ar 1 <1> -0.0690 8 C8_____ 1.7235 0.1662 0.0000 C.ar 1 <1> -0.0510 9 C9_____ 3.0449 -0.2407 0.0000 C.ar 1 <1> -0.1780 10 C10____ 3.3813 -1.5909 0.0000 C.ar 1 <1> -0.3100 11 C11____ 2.4129 -2.5734 0.0000 C.ar 1 <1> -0.2960 12 C12____ 1.1045 -2.1468 0.0000 C.ar 1 <1> 0.3680 13 O13____ 0.0008 -2.9685 0.0000 O.3 1 <1> -0.7280 14 Cl14____ -4.3502 0.9196 0.0000 Cl 1 <1> 0.1850 15 Cl15____ -1.2860 1.8522 0.0000 Cl 1 <1> 0.2270 16 H16____ -4.4352 -1.8722 0.0000 H 1 <1> 0.2760 17 Cl17____ 5.0807 -2.0085 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -2.8361 -4.2594 0.0000 Cl 1 <1> 0.2250 19 H19____ 3.8414 0.4945 0.0000 H 1 <1> 0.2500 20 H20____ 1.4812 1.2228 0.0000 H 1 <1> 0.2720 21 Cl21____ 2.7731 -4.2859 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF24_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF24_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0425 -1.0922 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7225 -1.4930 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -0.7308 -0.5246 0.0000 C.ar 1 <1> -0.0270 4 C4_____ -1.1023 0.8184 0.0000 C.ar 1 <1> 0.3890 5 C5_____ -2.4123 1.2260 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -3.3887 0.2541 0.0000 C.ar 1 <1> -0.1020 7 C7_____ 0.7311 -0.5290 0.0000 C.ar 1 <1> -0.0690 8 C8_____ 1.7235 -1.5018 0.0000 C.ar 1 <1> -0.0510 9 C9_____ 3.0449 -1.0949 0.0000 C.ar 1 <1> -0.1780 10 C10____ 3.3813 0.2552 0.0000 C.ar 1 <1> -0.3100 11 C11____ 2.4129 1.2377 0.0000 C.ar 1 <1> -0.2960 12 C12____ 1.1046 0.8113 0.0000 C.ar 1 <1> 0.3680 13 O13____ 0.0008 1.6329 0.0000 O.3 1 <1> -0.7280 14 Cl14____ -4.3503 -2.2550 0.0000 Cl 1 <1> 0.1850 15 Cl15____ -1.2861 -3.1878 0.0000 Cl 1 <1> 0.2270 16 H16____ -4.4352 0.5367 0.0000 H 1 <1> 0.2760 17 Cl17____ 5.0808 0.6728 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -2.8360 2.9239 0.0000 Cl 1 <1> 0.2250 19 H19____ 3.8414 -1.8302 0.0000 H 1 <1> 0.2500 20 H20____ 1.4812 -2.5584 0.0000 H 1 <1> 0.2720 21 Cl21____ 2.7732 2.9503 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF24_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF24_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8425 -2.1622 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -2.5225 -2.5630 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -1.5308 -1.5946 0.0000 C.ar 1 <1> -0.0270 4 C4_____ -1.9023 -0.2516 0.0000 C.ar 1 <1> 0.3890 5 C5_____ -3.2123 0.1560 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -4.1887 -0.8159 0.0000 C.ar 1 <1> -0.1020 7 C7_____ -0.0689 -1.5990 0.0000 C.ar 1 <1> -0.0690 8 C8_____ 0.9235 -2.5718 0.0000 C.ar 1 <1> -0.0510 9 C9_____ 2.2449 -2.1649 0.0000 C.ar 1 <1> -0.1780 10 C10____ 2.5813 -0.8148 0.0000 C.ar 1 <1> -0.3100 11 C11____ 1.6129 0.1677 0.0000 C.ar 1 <1> -0.2960 12 C12____ 0.3046 -0.2587 0.0000 C.ar 1 <1> 0.3680 13 O13____ -0.7992 0.5629 0.0000 O.3 1 <1> -0.7280 14 Cl14____ -5.1503 -3.3250 0.0000 Cl 1 <1> 0.1850 15 Cl15____ -2.0861 -4.2578 0.0000 Cl 1 <1> 0.2270 16 H16____ -5.2352 -0.5333 0.0000 H 1 <1> 0.2760 17 Cl17____ 4.2808 -0.3972 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -3.6360 1.8539 0.0000 Cl 1 <1> 0.2250 19 H19____ 3.0414 -2.9002 0.0000 H 1 <1> 0.2500 20 H20____ 0.6812 -3.6284 0.0000 H 1 <1> 0.2720 21 Cl21____ 1.9732 1.8803 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF24_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF24_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8425 -1.0922 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -2.5225 -1.4930 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -1.5308 -0.5246 0.0000 C.ar 1 <1> -0.0270 4 C4_____ -1.9023 0.8184 0.0000 C.ar 1 <1> 0.3890 5 C5_____ -3.2123 1.2260 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -4.1887 0.2541 0.0000 C.ar 1 <1> -0.1020 7 C7_____ -0.0689 -0.5290 0.0000 C.ar 1 <1> -0.0690 8 C8_____ 0.9235 -1.5018 0.0000 C.ar 1 <1> -0.0510 9 C9_____ 2.2449 -1.0949 0.0000 C.ar 1 <1> -0.1780 10 C10____ 2.5813 0.2552 0.0000 C.ar 1 <1> -0.3100 11 C11____ 1.6129 1.2377 0.0000 C.ar 1 <1> -0.2960 12 C12____ 0.3046 0.8113 0.0000 C.ar 1 <1> 0.3680 13 O13____ -0.7992 1.6329 0.0000 O.3 1 <1> -0.7280 14 Cl14____ -5.1503 -2.2550 0.0000 Cl 1 <1> 0.1850 15 Cl15____ -2.0861 -3.1878 0.0000 Cl 1 <1> 0.2270 16 H16____ -5.2352 0.5367 0.0000 H 1 <1> 0.2760 17 Cl17____ 4.2808 0.6728 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -3.6360 2.9239 0.0000 Cl 1 <1> 0.2250 19 H19____ 3.0414 -1.8302 0.0000 H 1 <1> 0.2500 20 H20____ 0.6812 -2.5584 0.0000 H 1 <1> 0.2720 21 Cl21____ 1.9732 2.9503 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF24_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF24_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0425 -2.1622 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7225 -2.5630 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -0.7308 -1.5946 0.0000 C.ar 1 <1> -0.0270 4 C4_____ -1.1023 -0.2516 0.0000 C.ar 1 <1> 0.3890 5 C5_____ -2.4123 0.1560 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -3.3887 -0.8159 0.0000 C.ar 1 <1> -0.1020 7 C7_____ 0.7311 -1.5990 0.0000 C.ar 1 <1> -0.0690 8 C8_____ 1.7235 -2.5718 0.0000 C.ar 1 <1> -0.0510 9 C9_____ 3.0449 -2.1649 0.0000 C.ar 1 <1> -0.1780 10 C10____ 3.3813 -0.8148 0.0000 C.ar 1 <1> -0.3100 11 C11____ 2.4129 0.1677 0.0000 C.ar 1 <1> -0.2960 12 C12____ 1.1046 -0.2587 0.0000 C.ar 1 <1> 0.3680 13 O13____ 0.0008 0.5629 0.0000 O.3 1 <1> -0.7280 14 Cl14____ -4.3503 -3.3250 0.0000 Cl 1 <1> 0.1850 15 Cl15____ -1.2861 -4.2578 0.0000 Cl 1 <1> 0.2270 16 H16____ -4.4352 -0.5333 0.0000 H 1 <1> 0.2760 17 Cl17____ 5.0808 -0.3972 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -2.8360 1.8539 0.0000 Cl 1 <1> 0.2250 19 H19____ 3.8414 -2.9002 0.0000 H 1 <1> 0.2500 20 H20____ 1.4812 -3.6284 0.0000 H 1 <1> 0.2720 21 Cl21____ 2.7732 1.8803 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF24_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF24_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0443 -1.0889 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7248 -1.4911 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7320 -0.5238 0.0000 C.ar 1 <1> -0.0270 4 C4_____ 1.1020 0.8196 0.0000 C.ar 1 <1> 0.3890 5 C5_____ 2.4116 1.2286 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3890 0.2579 0.0000 C.ar 1 <1> -0.1020 7 C7_____ -0.7299 -0.5298 0.0000 C.ar 1 <1> -0.0690 8 C8_____ -1.7212 -1.5037 0.0000 C.ar 1 <1> -0.0510 9 C9_____ -3.0430 -1.0983 0.0000 C.ar 1 <1> -0.1780 10 C10____ -3.3810 0.2515 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4136 1.2351 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1048 0.8100 0.0000 C.ar 1 <1> 0.3680 13 O13____ -0.0020 1.6329 0.0000 O.3 1 <1> -0.7280 14 Cl14____ 4.3534 -2.2502 0.0000 Cl 1 <1> 0.1850 15 Cl15____ 1.2903 -3.1863 0.0000 Cl 1 <1> 0.2270 16 H16____ 4.4352 0.5416 0.0000 H 1 <1> 0.2760 17 Cl17____ -5.0809 0.6671 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.8334 2.9271 0.0000 Cl 1 <1> 0.2250 19 H19____ -3.8387 -1.8344 0.0000 H 1 <1> 0.2500 20 H20____ -1.4777 -2.5600 0.0000 H 1 <1> 0.2720 21 Cl21____ -2.7758 2.9472 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF24_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF24_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0243 -2.1589 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7048 -2.5611 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7120 -1.5938 0.0000 C.ar 1 <1> -0.0270 4 C4_____ 1.0820 -0.2504 0.0000 C.ar 1 <1> 0.3890 5 C5_____ 2.3916 0.1586 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3690 -0.8121 0.0000 C.ar 1 <1> -0.1020 7 C7_____ -0.7499 -1.5998 0.0000 C.ar 1 <1> -0.0690 8 C8_____ -1.7412 -2.5737 0.0000 C.ar 1 <1> -0.0510 9 C9_____ -3.0630 -2.1683 0.0000 C.ar 1 <1> -0.1780 10 C10____ -3.4010 -0.8185 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4336 0.1651 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1248 -0.2600 0.0000 C.ar 1 <1> 0.3680 13 O13____ -0.0220 0.5629 0.0000 O.3 1 <1> -0.7280 14 Cl14____ 4.3334 -3.3202 0.0000 Cl 1 <1> 0.1850 15 Cl15____ 1.2703 -4.2563 0.0000 Cl 1 <1> 0.2270 16 H16____ 4.4152 -0.5284 0.0000 H 1 <1> 0.2760 17 Cl17____ -5.1009 -0.4029 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.8134 1.8571 0.0000 Cl 1 <1> 0.2250 19 H19____ -3.8587 -2.9044 0.0000 H 1 <1> 0.2500 20 H20____ -1.4977 -3.6300 0.0000 H 1 <1> 0.2720 21 Cl21____ -2.7958 1.8772 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF24_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF24_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0243 -1.0889 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7048 -1.4911 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7120 -0.5238 0.0000 C.ar 1 <1> -0.0270 4 C4_____ 1.0820 0.8196 0.0000 C.ar 1 <1> 0.3890 5 C5_____ 2.3916 1.2286 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3690 0.2579 0.0000 C.ar 1 <1> -0.1020 7 C7_____ -0.7499 -0.5298 0.0000 C.ar 1 <1> -0.0690 8 C8_____ -1.7412 -1.5037 0.0000 C.ar 1 <1> -0.0510 9 C9_____ -3.0630 -1.0983 0.0000 C.ar 1 <1> -0.1780 10 C10____ -3.4010 0.2515 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4336 1.2351 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1248 0.8100 0.0000 C.ar 1 <1> 0.3680 13 O13____ -0.0220 1.6329 0.0000 O.3 1 <1> -0.7280 14 Cl14____ 4.3334 -2.2502 0.0000 Cl 1 <1> 0.1850 15 Cl15____ 1.2703 -3.1863 0.0000 Cl 1 <1> 0.2270 16 H16____ 4.4152 0.5416 0.0000 H 1 <1> 0.2760 17 Cl17____ -5.1009 0.6671 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.8134 2.9271 0.0000 Cl 1 <1> 0.2250 19 H19____ -3.8587 -1.8344 0.0000 H 1 <1> 0.2500 20 H20____ -1.4977 -2.5600 0.0000 H 1 <1> 0.2720 21 Cl21____ -2.7958 2.9472 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF24_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF24_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0443 -2.1589 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7248 -2.5611 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7320 -1.5938 0.0000 C.ar 1 <1> -0.0270 4 C4_____ 1.1020 -0.2504 0.0000 C.ar 1 <1> 0.3890 5 C5_____ 2.4116 0.1586 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3890 -0.8121 0.0000 C.ar 1 <1> -0.1020 7 C7_____ -0.7299 -1.5998 0.0000 C.ar 1 <1> -0.0690 8 C8_____ -1.7212 -2.5737 0.0000 C.ar 1 <1> -0.0510 9 C9_____ -3.0430 -2.1683 0.0000 C.ar 1 <1> -0.1780 10 C10____ -3.3810 -0.8185 0.0000 C.ar 1 <1> -0.3100 11 C11____ -2.4136 0.1651 0.0000 C.ar 1 <1> -0.2960 12 C12____ -1.1048 -0.2600 0.0000 C.ar 1 <1> 0.3680 13 O13____ -0.0020 0.5629 0.0000 O.3 1 <1> -0.7280 14 Cl14____ 4.3534 -3.3202 0.0000 Cl 1 <1> 0.1850 15 Cl15____ 1.2903 -4.2563 0.0000 Cl 1 <1> 0.2270 16 H16____ 4.4352 -0.5284 0.0000 H 1 <1> 0.2760 17 Cl17____ -5.0809 -0.4029 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.8334 1.8571 0.0000 Cl 1 <1> 0.2250 19 H19____ -3.8387 -2.9044 0.0000 H 1 <1> 0.2500 20 H20____ -1.4777 -3.6300 0.0000 H 1 <1> 0.2720 21 Cl21____ -2.7758 1.8772 0.0000 Cl 1 <1> 0.2530 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF25_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF25_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0369 0.8280 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7154 1.2232 0.0000 C.ar 1 <1> -0.2030 3 C3_____ 0.7284 0.2497 0.0000 C.ar 1 <1> -0.0290 4 C4_____ 1.1053 -1.0917 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.4175 -1.4933 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3890 -0.5170 0.0000 C.ar 1 <1> -0.1010 7 C7_____ -0.7342 0.2478 0.0000 C.ar 1 <1> -0.0746 8 C8_____ -1.7216 1.2261 0.0000 C.ar 1 <1> 0.0004 9 C9_____ -3.0328 0.8026 0.0000 C.ar 1 <1> -0.3590 10 C10____ -3.3936 -0.5380 0.0000 C.ar 1 <1> -0.1010 11 C11____ -2.4110 -1.5064 0.0000 C.ar 1 <1> -0.3340 12 C12____ -1.1009 -1.0962 0.0000 C.ar 1 <1> 0.3700 13 O13____ 0.0064 -1.9119 0.0000 O.3 1 <1> -0.7270 14 Cl14____ 4.3397 1.9965 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 1.2712 2.9159 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.8486 -3.1894 0.0000 Cl 1 <1> 0.2250 17 Cl17____ -4.3072 2.0020 0.0000 Cl 1 <1> 0.1310 18 Cl18____ -2.8272 -3.2061 0.0000 Cl 1 <1> 0.2130 19 H19____ -4.4390 -0.8246 0.0000 H 1 <1> 0.2730 20 H20____ 4.4368 -0.7948 0.0000 H 1 <1> 0.2760 21 H21____ -1.4825 2.2834 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF25_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF25_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2369 -0.2420 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 0.9154 0.1532 0.0000 C.ar 1 <1> -0.2030 3 C3_____ -0.0716 -0.8203 0.0000 C.ar 1 <1> -0.0290 4 C4_____ 0.3053 -2.1617 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 1.6175 -2.5633 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 2.5890 -1.5870 0.0000 C.ar 1 <1> -0.1010 7 C7_____ -1.5342 -0.8222 0.0000 C.ar 1 <1> -0.0746 8 C8_____ -2.5216 0.1561 0.0000 C.ar 1 <1> 0.0004 9 C9_____ -3.8328 -0.2674 0.0000 C.ar 1 <1> -0.3590 10 C10____ -4.1936 -1.6080 0.0000 C.ar 1 <1> -0.1010 11 C11____ -3.2110 -2.5764 0.0000 C.ar 1 <1> -0.3340 12 C12____ -1.9009 -2.1662 0.0000 C.ar 1 <1> 0.3700 13 O13____ -0.7936 -2.9819 0.0000 O.3 1 <1> -0.7270 14 Cl14____ 3.5397 0.9265 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 0.4712 1.8459 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.0486 -4.2594 0.0000 Cl 1 <1> 0.2250 17 Cl17____ -5.1072 0.9320 0.0000 Cl 1 <1> 0.1310 18 Cl18____ -3.6272 -4.2761 0.0000 Cl 1 <1> 0.2130 19 H19____ -5.2390 -1.8946 0.0000 H 1 <1> 0.2730 20 H20____ 3.6368 -1.8648 0.0000 H 1 <1> 0.2760 21 H21____ -2.2825 1.2134 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF25_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF25_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2369 0.8280 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 0.9154 1.2232 0.0000 C.ar 1 <1> -0.2030 3 C3_____ -0.0716 0.2497 0.0000 C.ar 1 <1> -0.0290 4 C4_____ 0.3053 -1.0917 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 1.6175 -1.4933 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 2.5890 -0.5170 0.0000 C.ar 1 <1> -0.1010 7 C7_____ -1.5342 0.2478 0.0000 C.ar 1 <1> -0.0746 8 C8_____ -2.5216 1.2261 0.0000 C.ar 1 <1> 0.0004 9 C9_____ -3.8328 0.8026 0.0000 C.ar 1 <1> -0.3590 10 C10____ -4.1936 -0.5380 0.0000 C.ar 1 <1> -0.1010 11 C11____ -3.2110 -1.5064 0.0000 C.ar 1 <1> -0.3340 12 C12____ -1.9009 -1.0962 0.0000 C.ar 1 <1> 0.3700 13 O13____ -0.7936 -1.9119 0.0000 O.3 1 <1> -0.7270 14 Cl14____ 3.5397 1.9965 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 0.4712 2.9159 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.0486 -3.1894 0.0000 Cl 1 <1> 0.2250 17 Cl17____ -5.1072 2.0020 0.0000 Cl 1 <1> 0.1310 18 Cl18____ -3.6272 -3.2061 0.0000 Cl 1 <1> 0.2130 19 H19____ -5.2390 -0.8246 0.0000 H 1 <1> 0.2730 20 H20____ 3.6368 -0.7948 0.0000 H 1 <1> 0.2760 21 H21____ -2.2825 2.2834 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF25_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:20 2003 @MOLECULE PCDF25_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0369 -0.2420 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7154 0.1532 0.0000 C.ar 1 <1> -0.2030 3 C3_____ 0.7284 -0.8203 0.0000 C.ar 1 <1> -0.0290 4 C4_____ 1.1053 -2.1617 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.4175 -2.5633 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3890 -1.5870 0.0000 C.ar 1 <1> -0.1010 7 C7_____ -0.7342 -0.8222 0.0000 C.ar 1 <1> -0.0746 8 C8_____ -1.7216 0.1561 0.0000 C.ar 1 <1> 0.0004 9 C9_____ -3.0328 -0.2674 0.0000 C.ar 1 <1> -0.3590 10 C10____ -3.3936 -1.6080 0.0000 C.ar 1 <1> -0.1010 11 C11____ -2.4110 -2.5764 0.0000 C.ar 1 <1> -0.3340 12 C12____ -1.1009 -2.1662 0.0000 C.ar 1 <1> 0.3700 13 O13____ 0.0064 -2.9819 0.0000 O.3 1 <1> -0.7270 14 Cl14____ 4.3397 0.9265 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 1.2712 1.8459 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.8486 -4.2594 0.0000 Cl 1 <1> 0.2250 17 Cl17____ -4.3072 0.9320 0.0000 Cl 1 <1> 0.1310 18 Cl18____ -2.8272 -4.2761 0.0000 Cl 1 <1> 0.2130 19 H19____ -4.4390 -1.8946 0.0000 H 1 <1> 0.2730 20 H20____ 4.4368 -1.8648 0.0000 H 1 <1> 0.2760 21 H21____ -1.4825 1.2134 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF25_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:20 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF25_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0386 0.8221 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7178 1.2199 0.0000 C.ar 1 <1> -0.2030 3 C3_____ -0.7289 0.2483 0.0000 C.ar 1 <1> -0.0290 4 C4_____ -1.1033 -1.0939 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4147 -1.4980 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -3.3881 -0.5236 0.0000 C.ar 1 <1> -0.1010 7 C7_____ 0.7336 0.2492 0.0000 C.ar 1 <1> -0.0746 8 C8_____ 1.7191 1.2295 0.0000 C.ar 1 <1> 0.0004 9 C9_____ 3.0311 0.8085 0.0000 C.ar 1 <1> -0.3590 10 C10____ 3.3945 -0.5314 0.0000 C.ar 1 <1> -0.1010 11 C11____ 2.4138 -1.5017 0.0000 C.ar 1 <1> -0.3340 12 C12____ 1.1029 -1.0941 0.0000 C.ar 1 <1> 0.3700 13 O13____ -0.0028 -1.9119 0.0000 O.3 1 <1> -0.7270 14 Cl14____ -4.3436 1.9881 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -1.2770 2.9135 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -2.8425 -3.1949 0.0000 Cl 1 <1> 0.2250 17 Cl17____ 4.3032 2.0103 0.0000 Cl 1 <1> 0.1310 18 Cl18____ 2.8334 -3.2006 0.0000 Cl 1 <1> 0.2130 19 H19____ 4.4405 -0.8159 0.0000 H 1 <1> 0.2730 20 H20____ -4.4354 -0.8034 0.0000 H 1 <1> 0.2760 21 H21____ 1.4779 2.2863 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF25_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF25_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8386 -0.2479 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -2.5178 0.1499 0.0000 C.ar 1 <1> -0.2030 3 C3_____ -1.5289 -0.8217 0.0000 C.ar 1 <1> -0.0290 4 C4_____ -1.9033 -2.1639 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -3.2147 -2.5680 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -4.1881 -1.5936 0.0000 C.ar 1 <1> -0.1010 7 C7_____ -0.0664 -0.8208 0.0000 C.ar 1 <1> -0.0746 8 C8_____ 0.9191 0.1595 0.0000 C.ar 1 <1> 0.0004 9 C9_____ 2.2311 -0.2615 0.0000 C.ar 1 <1> -0.3590 10 C10____ 2.5945 -1.6014 0.0000 C.ar 1 <1> -0.1010 11 C11____ 1.6138 -2.5717 0.0000 C.ar 1 <1> -0.3340 12 C12____ 0.3029 -2.1641 0.0000 C.ar 1 <1> 0.3700 13 O13____ -0.8028 -2.9819 0.0000 O.3 1 <1> -0.7270 14 Cl14____ -5.1436 0.9181 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -2.0770 1.8435 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -3.6425 -4.2649 0.0000 Cl 1 <1> 0.2250 17 Cl17____ 3.5032 0.9403 0.0000 Cl 1 <1> 0.1310 18 Cl18____ 2.0334 -4.2706 0.0000 Cl 1 <1> 0.2130 19 H19____ 3.6405 -1.8859 0.0000 H 1 <1> 0.2730 20 H20____ -5.2354 -1.8734 0.0000 H 1 <1> 0.2760 21 H21____ 0.6779 1.2163 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF25_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF25_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8386 0.8221 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -2.5178 1.2199 0.0000 C.ar 1 <1> -0.2030 3 C3_____ -1.5289 0.2483 0.0000 C.ar 1 <1> -0.0290 4 C4_____ -1.9033 -1.0939 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -3.2147 -1.4980 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -4.1881 -0.5236 0.0000 C.ar 1 <1> -0.1010 7 C7_____ -0.0664 0.2492 0.0000 C.ar 1 <1> -0.0746 8 C8_____ 0.9191 1.2295 0.0000 C.ar 1 <1> 0.0004 9 C9_____ 2.2311 0.8085 0.0000 C.ar 1 <1> -0.3590 10 C10____ 2.5945 -0.5314 0.0000 C.ar 1 <1> -0.1010 11 C11____ 1.6138 -1.5017 0.0000 C.ar 1 <1> -0.3340 12 C12____ 0.3029 -1.0941 0.0000 C.ar 1 <1> 0.3700 13 O13____ -0.8028 -1.9119 0.0000 O.3 1 <1> -0.7270 14 Cl14____ -5.1436 1.9881 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -2.0770 2.9135 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -3.6425 -3.1949 0.0000 Cl 1 <1> 0.2250 17 Cl17____ 3.5032 2.0103 0.0000 Cl 1 <1> 0.1310 18 Cl18____ 2.0334 -3.2006 0.0000 Cl 1 <1> 0.2130 19 H19____ 3.6405 -0.8159 0.0000 H 1 <1> 0.2730 20 H20____ -5.2354 -0.8034 0.0000 H 1 <1> 0.2760 21 H21____ 0.6779 2.2863 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF25_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF25_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0386 -0.2479 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7178 0.1499 0.0000 C.ar 1 <1> -0.2030 3 C3_____ -0.7289 -0.8217 0.0000 C.ar 1 <1> -0.0290 4 C4_____ -1.1033 -2.1639 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4147 -2.5680 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -3.3881 -1.5936 0.0000 C.ar 1 <1> -0.1010 7 C7_____ 0.7336 -0.8208 0.0000 C.ar 1 <1> -0.0746 8 C8_____ 1.7191 0.1595 0.0000 C.ar 1 <1> 0.0004 9 C9_____ 3.0311 -0.2615 0.0000 C.ar 1 <1> -0.3590 10 C10____ 3.3945 -1.6014 0.0000 C.ar 1 <1> -0.1010 11 C11____ 2.4138 -2.5717 0.0000 C.ar 1 <1> -0.3340 12 C12____ 1.1029 -2.1641 0.0000 C.ar 1 <1> 0.3700 13 O13____ -0.0028 -2.9819 0.0000 O.3 1 <1> -0.7270 14 Cl14____ -4.3436 0.9181 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -1.2770 1.8435 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -2.8425 -4.2649 0.0000 Cl 1 <1> 0.2250 17 Cl17____ 4.3032 0.9403 0.0000 Cl 1 <1> 0.1310 18 Cl18____ 2.8334 -4.2706 0.0000 Cl 1 <1> 0.2130 19 H19____ 4.4405 -1.8859 0.0000 H 1 <1> 0.2730 20 H20____ -4.4354 -1.8734 0.0000 H 1 <1> 0.2760 21 H21____ 1.4779 1.2163 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF25_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF25_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0375 -1.1008 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7163 -1.4970 0.0000 C.ar 1 <1> -0.2030 3 C3_____ -0.7285 -0.5243 0.0000 C.ar 1 <1> -0.0290 4 C4_____ -1.1044 0.8174 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4163 1.2201 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -3.3885 0.2445 0.0000 C.ar 1 <1> -0.1010 7 C7_____ 0.7341 -0.5235 0.0000 C.ar 1 <1> -0.0746 8 C8_____ 1.7207 -1.5026 0.0000 C.ar 1 <1> 0.0004 9 C9_____ 3.0322 -1.0801 0.0000 C.ar 1 <1> -0.3590 10 C10____ 3.3941 0.2601 0.0000 C.ar 1 <1> -0.1010 11 C11____ 2.4122 1.2293 0.0000 C.ar 1 <1> -0.3340 12 C12____ 1.1018 0.8202 0.0000 C.ar 1 <1> 0.3700 13 O13____ -0.0049 1.6368 0.0000 O.3 1 <1> -0.7270 14 Cl14____ -4.3412 -2.2682 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -1.2735 -3.1901 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -2.8460 2.9165 0.0000 Cl 1 <1> 0.2250 17 Cl17____ 4.3056 -2.2805 0.0000 Cl 1 <1> 0.1310 18 Cl18____ 2.8298 2.9288 0.0000 Cl 1 <1> 0.2130 19 H19____ 4.4397 0.5459 0.0000 H 1 <1> 0.2730 20 H20____ -4.4361 0.5231 0.0000 H 1 <1> 0.2760 21 H21____ 1.4807 -2.5598 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF25_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF25_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8375 -2.1508 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -2.5163 -2.5470 0.0000 C.ar 1 <1> -0.2030 3 C3_____ -1.5285 -1.5743 0.0000 C.ar 1 <1> -0.0290 4 C4_____ -1.9044 -0.2326 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -3.2163 0.1701 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -4.1885 -0.8055 0.0000 C.ar 1 <1> -0.1010 7 C7_____ -0.0659 -1.5735 0.0000 C.ar 1 <1> -0.0746 8 C8_____ 0.9207 -2.5526 0.0000 C.ar 1 <1> 0.0004 9 C9_____ 2.2322 -2.1301 0.0000 C.ar 1 <1> -0.3590 10 C10____ 2.5941 -0.7899 0.0000 C.ar 1 <1> -0.1010 11 C11____ 1.6122 0.1793 0.0000 C.ar 1 <1> -0.3340 12 C12____ 0.3018 -0.2298 0.0000 C.ar 1 <1> 0.3700 13 O13____ -0.8049 0.5868 0.0000 O.3 1 <1> -0.7270 14 Cl14____ -5.1412 -3.3182 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -2.0735 -4.2401 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -3.6460 1.8665 0.0000 Cl 1 <1> 0.2250 17 Cl17____ 3.5056 -3.3305 0.0000 Cl 1 <1> 0.1310 18 Cl18____ 2.0298 1.8788 0.0000 Cl 1 <1> 0.2130 19 H19____ 3.6397 -0.5041 0.0000 H 1 <1> 0.2730 20 H20____ -5.2361 -0.5269 0.0000 H 1 <1> 0.2760 21 H21____ 0.6807 -3.6098 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF25_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF25_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8375 -1.1008 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -2.5163 -1.4970 0.0000 C.ar 1 <1> -0.2030 3 C3_____ -1.5285 -0.5243 0.0000 C.ar 1 <1> -0.0290 4 C4_____ -1.9044 0.8174 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -3.2163 1.2201 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -4.1885 0.2445 0.0000 C.ar 1 <1> -0.1010 7 C7_____ -0.0659 -0.5235 0.0000 C.ar 1 <1> -0.0746 8 C8_____ 0.9207 -1.5026 0.0000 C.ar 1 <1> 0.0004 9 C9_____ 2.2322 -1.0801 0.0000 C.ar 1 <1> -0.3590 10 C10____ 2.5941 0.2601 0.0000 C.ar 1 <1> -0.1010 11 C11____ 1.6122 1.2293 0.0000 C.ar 1 <1> -0.3340 12 C12____ 0.3018 0.8202 0.0000 C.ar 1 <1> 0.3700 13 O13____ -0.8049 1.6368 0.0000 O.3 1 <1> -0.7270 14 Cl14____ -5.1412 -2.2682 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -2.0735 -3.1901 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -3.6460 2.9165 0.0000 Cl 1 <1> 0.2250 17 Cl17____ 3.5056 -2.2805 0.0000 Cl 1 <1> 0.1310 18 Cl18____ 2.0298 2.9288 0.0000 Cl 1 <1> 0.2130 19 H19____ 3.6397 0.5459 0.0000 H 1 <1> 0.2730 20 H20____ -5.2361 0.5231 0.0000 H 1 <1> 0.2760 21 H21____ 0.6807 -2.5598 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF25_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF25_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0375 -2.1508 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7163 -2.5470 0.0000 C.ar 1 <1> -0.2030 3 C3_____ -0.7285 -1.5743 0.0000 C.ar 1 <1> -0.0290 4 C4_____ -1.1044 -0.2326 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4163 0.1701 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -3.3885 -0.8055 0.0000 C.ar 1 <1> -0.1010 7 C7_____ 0.7341 -1.5735 0.0000 C.ar 1 <1> -0.0746 8 C8_____ 1.7207 -2.5526 0.0000 C.ar 1 <1> 0.0004 9 C9_____ 3.0322 -2.1301 0.0000 C.ar 1 <1> -0.3590 10 C10____ 3.3941 -0.7899 0.0000 C.ar 1 <1> -0.1010 11 C11____ 2.4122 0.1793 0.0000 C.ar 1 <1> -0.3340 12 C12____ 1.1018 -0.2298 0.0000 C.ar 1 <1> 0.3700 13 O13____ -0.0049 0.5868 0.0000 O.3 1 <1> -0.7270 14 Cl14____ -4.3412 -3.3182 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -1.2735 -4.2401 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -2.8460 1.8665 0.0000 Cl 1 <1> 0.2250 17 Cl17____ 4.3056 -3.3305 0.0000 Cl 1 <1> 0.1310 18 Cl18____ 2.8298 1.8788 0.0000 Cl 1 <1> 0.2130 19 H19____ 4.4397 -0.5041 0.0000 H 1 <1> 0.2730 20 H20____ -4.4361 -0.5269 0.0000 H 1 <1> 0.2760 21 H21____ 1.4807 -3.6098 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF25_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF25_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0395 -1.0949 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7191 -1.4937 0.0000 C.ar 1 <1> -0.2030 3 C3_____ 0.7294 -0.5229 0.0000 C.ar 1 <1> -0.0290 4 C4_____ 1.1027 0.8196 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.4138 1.2247 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3880 0.2511 0.0000 C.ar 1 <1> -0.1010 7 C7_____ -0.7332 -0.5249 0.0000 C.ar 1 <1> -0.0746 8 C8_____ -1.7178 -1.5060 0.0000 C.ar 1 <1> 0.0004 9 C9_____ -3.0302 -1.0860 0.0000 C.ar 1 <1> -0.3590 10 C10____ -3.3947 0.2536 0.0000 C.ar 1 <1> -0.1010 11 C11____ -2.4147 1.2246 0.0000 C.ar 1 <1> -0.3340 12 C12____ -1.1035 0.8181 0.0000 C.ar 1 <1> 0.3700 13 O13____ 0.0016 1.6368 0.0000 O.3 1 <1> -0.7270 14 Cl14____ 4.3455 -2.2598 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 1.2796 -3.1876 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.8402 2.9220 0.0000 Cl 1 <1> 0.2250 17 Cl17____ -4.3013 -2.2889 0.0000 Cl 1 <1> 0.1310 18 Cl18____ -2.8356 2.9233 0.0000 Cl 1 <1> 0.2130 19 H19____ -4.4409 0.5373 0.0000 H 1 <1> 0.2730 20 H20____ 4.4350 0.5317 0.0000 H 1 <1> 0.2760 21 H21____ -1.4759 -2.5626 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF25_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF25_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2395 -2.1449 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 0.9191 -2.5437 0.0000 C.ar 1 <1> -0.2030 3 C3_____ -0.0706 -1.5729 0.0000 C.ar 1 <1> -0.0290 4 C4_____ 0.3027 -0.2304 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 1.6138 0.1747 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 2.5880 -0.7989 0.0000 C.ar 1 <1> -0.1010 7 C7_____ -1.5332 -1.5749 0.0000 C.ar 1 <1> -0.0746 8 C8_____ -2.5178 -2.5560 0.0000 C.ar 1 <1> 0.0004 9 C9_____ -3.8302 -2.1360 0.0000 C.ar 1 <1> -0.3590 10 C10____ -4.1947 -0.7964 0.0000 C.ar 1 <1> -0.1010 11 C11____ -3.2147 0.1746 0.0000 C.ar 1 <1> -0.3340 12 C12____ -1.9035 -0.2319 0.0000 C.ar 1 <1> 0.3700 13 O13____ -0.7984 0.5868 0.0000 O.3 1 <1> -0.7270 14 Cl14____ 3.5455 -3.3098 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 0.4796 -4.2376 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.0402 1.8720 0.0000 Cl 1 <1> 0.2250 17 Cl17____ -5.1013 -3.3389 0.0000 Cl 1 <1> 0.1310 18 Cl18____ -3.6356 1.8733 0.0000 Cl 1 <1> 0.2130 19 H19____ -5.2409 -0.5127 0.0000 H 1 <1> 0.2730 20 H20____ 3.6350 -0.5183 0.0000 H 1 <1> 0.2760 21 H21____ -2.2759 -3.6126 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF25_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF25_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 2.2395 -1.0949 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 0.9191 -1.4937 0.0000 C.ar 1 <1> -0.2030 3 C3_____ -0.0706 -0.5229 0.0000 C.ar 1 <1> -0.0290 4 C4_____ 0.3027 0.8196 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 1.6138 1.2247 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 2.5880 0.2511 0.0000 C.ar 1 <1> -0.1010 7 C7_____ -1.5332 -0.5249 0.0000 C.ar 1 <1> -0.0746 8 C8_____ -2.5178 -1.5060 0.0000 C.ar 1 <1> 0.0004 9 C9_____ -3.8302 -1.0860 0.0000 C.ar 1 <1> -0.3590 10 C10____ -4.1947 0.2536 0.0000 C.ar 1 <1> -0.1010 11 C11____ -3.2147 1.2246 0.0000 C.ar 1 <1> -0.3340 12 C12____ -1.9035 0.8181 0.0000 C.ar 1 <1> 0.3700 13 O13____ -0.7984 1.6368 0.0000 O.3 1 <1> -0.7270 14 Cl14____ 3.5455 -2.2598 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 0.4796 -3.1876 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.0402 2.9220 0.0000 Cl 1 <1> 0.2250 17 Cl17____ -5.1013 -2.2889 0.0000 Cl 1 <1> 0.1310 18 Cl18____ -3.6356 2.9233 0.0000 Cl 1 <1> 0.2130 19 H19____ -5.2409 0.5373 0.0000 H 1 <1> 0.2730 20 H20____ 3.6350 0.5317 0.0000 H 1 <1> 0.2760 21 H21____ -2.2759 -2.5626 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF25_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF25_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0395 -2.1449 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7191 -2.5437 0.0000 C.ar 1 <1> -0.2030 3 C3_____ 0.7294 -1.5729 0.0000 C.ar 1 <1> -0.0290 4 C4_____ 1.1027 -0.2304 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.4138 0.1747 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3880 -0.7989 0.0000 C.ar 1 <1> -0.1010 7 C7_____ -0.7332 -1.5749 0.0000 C.ar 1 <1> -0.0746 8 C8_____ -1.7178 -2.5560 0.0000 C.ar 1 <1> 0.0004 9 C9_____ -3.0302 -2.1360 0.0000 C.ar 1 <1> -0.3590 10 C10____ -3.3947 -0.7964 0.0000 C.ar 1 <1> -0.1010 11 C11____ -2.4147 0.1746 0.0000 C.ar 1 <1> -0.3340 12 C12____ -1.1035 -0.2319 0.0000 C.ar 1 <1> 0.3700 13 O13____ 0.0016 0.5868 0.0000 O.3 1 <1> -0.7270 14 Cl14____ 4.3455 -3.3098 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 1.2796 -4.2376 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.8402 1.8720 0.0000 Cl 1 <1> 0.2250 17 Cl17____ -4.3013 -3.3389 0.0000 Cl 1 <1> 0.1310 18 Cl18____ -2.8356 1.8733 0.0000 Cl 1 <1> 0.2130 19 H19____ -4.4409 -0.5127 0.0000 H 1 <1> 0.2730 20 H20____ 4.4350 -0.5183 0.0000 H 1 <1> 0.2760 21 H21____ -1.4759 -3.6126 0.0000 H 1 <1> 0.2940 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF26_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF26_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0430 0.8266 0.0000 C.ar 1 <1> -0.3330 2 C2_____ 1.7227 1.2272 0.0000 C.ar 1 <1> -0.2010 3 C3_____ 0.7314 0.2589 0.0000 C.ar 1 <1> -0.0150 4 C4_____ 1.1018 -1.0854 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.4123 -1.4913 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.3889 -0.5196 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7302 0.2613 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7202 1.2336 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0418 0.8295 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3849 -0.5167 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4144 -1.5010 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1085 -1.0769 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0010 -1.9009 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.3505 1.9898 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 1.2843 2.9214 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.8360 -3.1893 0.0000 Cl 1 <1> 0.2190 17 Cl17____ -4.2689 2.0772 0.0000 Cl 1 <1> 0.1750 18 Cl18____ -5.0574 -1.0317 0.0000 Cl 1 <1> 0.1840 19 H19____ -2.6721 -2.5539 0.0000 H 1 <1> 0.2860 20 H20____ 4.4354 -0.8023 0.0000 H 1 <1> 0.2760 21 H21____ -1.4833 2.2914 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF26_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF26_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0230 -0.2334 0.0000 C.ar 1 <1> -0.3330 2 C2_____ 1.7027 0.1672 0.0000 C.ar 1 <1> -0.2010 3 C3_____ 0.7114 -0.8011 0.0000 C.ar 1 <1> -0.0150 4 C4_____ 1.0818 -2.1454 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.3923 -2.5513 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.3689 -1.5796 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7502 -0.7987 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7402 0.1736 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0618 -0.2305 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4049 -1.5767 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4344 -2.5610 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1285 -2.1369 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0210 -2.9609 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.3305 0.9298 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 1.2643 1.8614 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.8160 -4.2493 0.0000 Cl 1 <1> 0.2190 17 Cl17____ -4.2889 1.0172 0.0000 Cl 1 <1> 0.1750 18 Cl18____ -5.0774 -2.0917 0.0000 Cl 1 <1> 0.1840 19 H19____ -2.6921 -3.6139 0.0000 H 1 <1> 0.2860 20 H20____ 4.4154 -1.8623 0.0000 H 1 <1> 0.2760 21 H21____ -1.5033 1.2314 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF26_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF26_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0230 0.8266 0.0000 C.ar 1 <1> -0.3330 2 C2_____ 1.7027 1.2272 0.0000 C.ar 1 <1> -0.2010 3 C3_____ 0.7114 0.2589 0.0000 C.ar 1 <1> -0.0150 4 C4_____ 1.0818 -1.0854 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.3923 -1.4913 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.3689 -0.5196 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7502 0.2613 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7402 1.2336 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0618 0.8295 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4049 -0.5167 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4344 -1.5010 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1285 -1.0769 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0210 -1.9009 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.3305 1.9898 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 1.2643 2.9214 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.8160 -3.1893 0.0000 Cl 1 <1> 0.2190 17 Cl17____ -4.2889 2.0772 0.0000 Cl 1 <1> 0.1750 18 Cl18____ -5.0774 -1.0317 0.0000 Cl 1 <1> 0.1840 19 H19____ -2.6921 -2.5539 0.0000 H 1 <1> 0.2860 20 H20____ 4.4154 -0.8023 0.0000 H 1 <1> 0.2760 21 H21____ -1.5033 2.2914 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF26_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:21 2003 @MOLECULE PCDF26_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0430 -0.2334 0.0000 C.ar 1 <1> -0.3330 2 C2_____ 1.7227 0.1672 0.0000 C.ar 1 <1> -0.2010 3 C3_____ 0.7314 -0.8011 0.0000 C.ar 1 <1> -0.0150 4 C4_____ 1.1018 -2.1454 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.4123 -2.5513 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.3889 -1.5796 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7302 -0.7987 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7202 0.1736 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0418 -0.2305 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3849 -1.5767 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4144 -2.5610 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1085 -2.1369 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0010 -2.9609 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.3505 0.9298 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 1.2843 1.8614 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.8360 -4.2493 0.0000 Cl 1 <1> 0.2190 17 Cl17____ -4.2689 1.0172 0.0000 Cl 1 <1> 0.1750 18 Cl18____ -5.0574 -2.0917 0.0000 Cl 1 <1> 0.1840 19 H19____ -2.6721 -3.6139 0.0000 H 1 <1> 0.2860 20 H20____ 4.4354 -1.8623 0.0000 H 1 <1> 0.2760 21 H21____ -1.4833 1.2314 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF26_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:21 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF26_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0416 0.8306 0.0000 C.ar 1 <1> -0.3330 2 C2_____ -1.7207 1.2295 0.0000 C.ar 1 <1> -0.2010 3 C3_____ -0.7307 0.2598 0.0000 C.ar 1 <1> -0.0150 4 C4_____ -1.1028 -1.0839 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4139 -1.4882 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -3.3893 -0.5151 0.0000 C.ar 1 <1> -0.1000 7 C7_____ 0.7309 0.2604 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.7222 1.2313 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0432 0.8255 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3845 -0.5212 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.4127 -1.5042 0.0000 C.ar 1 <1> -0.0940 12 C12____ 1.1075 -1.0784 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0011 -1.9009 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.3475 1.9955 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -1.2800 2.9231 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -2.8398 -3.1855 0.0000 Cl 1 <1> 0.2190 17 Cl17____ 4.2720 2.0716 0.0000 Cl 1 <1> 0.1750 18 Cl18____ 5.0564 -1.0384 0.0000 Cl 1 <1> 0.1840 19 H19____ 2.6691 -2.5574 0.0000 H 1 <1> 0.2860 20 H20____ -4.4361 -0.7965 0.0000 H 1 <1> 0.2760 21 H21____ 1.4867 2.2894 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF26_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF26_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8416 -0.2294 0.0000 C.ar 1 <1> -0.3330 2 C2_____ -2.5207 0.1695 0.0000 C.ar 1 <1> -0.2010 3 C3_____ -1.5307 -0.8002 0.0000 C.ar 1 <1> -0.0150 4 C4_____ -1.9028 -2.1439 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -3.2139 -2.5482 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -4.1893 -1.5751 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.0691 -0.7996 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 0.9222 0.1713 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 2.2432 -0.2345 0.0000 C.ar 1 <1> -0.3310 10 C10____ 2.5845 -1.5812 0.0000 C.ar 1 <1> -0.2990 11 C11____ 1.6127 -2.5642 0.0000 C.ar 1 <1> -0.0940 12 C12____ 0.3075 -2.1384 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.8011 -2.9609 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -5.1475 0.9355 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -2.0800 1.8631 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -3.6398 -4.2455 0.0000 Cl 1 <1> 0.2190 17 Cl17____ 3.4720 1.0116 0.0000 Cl 1 <1> 0.1750 18 Cl18____ 4.2564 -2.0984 0.0000 Cl 1 <1> 0.1840 19 H19____ 1.8691 -3.6174 0.0000 H 1 <1> 0.2860 20 H20____ -5.2361 -1.8565 0.0000 H 1 <1> 0.2760 21 H21____ 0.6867 1.2294 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF26_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF26_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8416 0.8306 0.0000 C.ar 1 <1> -0.3330 2 C2_____ -2.5207 1.2295 0.0000 C.ar 1 <1> -0.2010 3 C3_____ -1.5307 0.2598 0.0000 C.ar 1 <1> -0.0150 4 C4_____ -1.9028 -1.0839 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -3.2139 -1.4882 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -4.1893 -0.5151 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.0691 0.2604 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 0.9222 1.2313 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 2.2432 0.8255 0.0000 C.ar 1 <1> -0.3310 10 C10____ 2.5845 -0.5212 0.0000 C.ar 1 <1> -0.2990 11 C11____ 1.6127 -1.5042 0.0000 C.ar 1 <1> -0.0940 12 C12____ 0.3075 -1.0784 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.8011 -1.9009 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -5.1475 1.9955 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -2.0800 2.9231 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -3.6398 -3.1855 0.0000 Cl 1 <1> 0.2190 17 Cl17____ 3.4720 2.0716 0.0000 Cl 1 <1> 0.1750 18 Cl18____ 4.2564 -1.0384 0.0000 Cl 1 <1> 0.1840 19 H19____ 1.8691 -2.5574 0.0000 H 1 <1> 0.2860 20 H20____ -5.2361 -0.7965 0.0000 H 1 <1> 0.2760 21 H21____ 0.6867 2.2894 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF26_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF26_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0416 -0.2294 0.0000 C.ar 1 <1> -0.3330 2 C2_____ -1.7207 0.1695 0.0000 C.ar 1 <1> -0.2010 3 C3_____ -0.7307 -0.8002 0.0000 C.ar 1 <1> -0.0150 4 C4_____ -1.1028 -2.1439 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4139 -2.5482 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -3.3893 -1.5751 0.0000 C.ar 1 <1> -0.1000 7 C7_____ 0.7309 -0.7996 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.7222 0.1713 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0432 -0.2345 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3845 -1.5812 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.4127 -2.5642 0.0000 C.ar 1 <1> -0.0940 12 C12____ 1.1075 -2.1384 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0011 -2.9609 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.3475 0.9355 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -1.2800 1.8631 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -2.8398 -4.2455 0.0000 Cl 1 <1> 0.2190 17 Cl17____ 4.2720 1.0116 0.0000 Cl 1 <1> 0.1750 18 Cl18____ 5.0564 -2.0984 0.0000 Cl 1 <1> 0.1840 19 H19____ 2.6691 -3.6174 0.0000 H 1 <1> 0.2860 20 H20____ -4.4361 -1.8565 0.0000 H 1 <1> 0.2760 21 H21____ 1.4867 1.2294 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF26_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF26_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0437 -1.0896 0.0000 C.ar 1 <1> -0.3330 2 C2_____ -1.7237 -1.4914 0.0000 C.ar 1 <1> -0.2010 3 C3_____ -0.7316 -0.5240 0.0000 C.ar 1 <1> -0.0150 4 C4_____ -1.1007 0.8206 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4109 1.2278 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -3.3884 0.2569 0.0000 C.ar 1 <1> -0.1000 7 C7_____ 0.7300 -0.5277 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.7192 -1.5009 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0411 -1.0980 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3854 0.2479 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.4158 1.2331 0.0000 C.ar 1 <1> -0.0940 12 C12____ 1.1096 0.8102 0.0000 C.ar 1 <1> 0.2980 13 O13____ 0.0028 1.6351 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.3522 -2.2516 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -1.2868 -3.1860 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -2.8330 2.9261 0.0000 Cl 1 <1> 0.2190 17 Cl17____ 4.2671 -2.3468 0.0000 Cl 1 <1> 0.1750 18 Cl18____ 5.0584 0.7614 0.0000 Cl 1 <1> 0.1840 19 H19____ 2.6744 2.2857 0.0000 H 1 <1> 0.2860 20 H20____ -4.4346 0.5406 0.0000 H 1 <1> 0.2760 21 H21____ 1.4813 -2.5585 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF26_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF26_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8437 -2.1396 0.0000 C.ar 1 <1> -0.3330 2 C2_____ -2.5237 -2.5414 0.0000 C.ar 1 <1> -0.2010 3 C3_____ -1.5316 -1.5740 0.0000 C.ar 1 <1> -0.0150 4 C4_____ -1.9007 -0.2294 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -3.2109 0.1778 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -4.1884 -0.7931 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.0700 -1.5777 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 0.9192 -2.5509 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 2.2411 -2.1480 0.0000 C.ar 1 <1> -0.3310 10 C10____ 2.5854 -0.8021 0.0000 C.ar 1 <1> -0.2990 11 C11____ 1.6158 0.1831 0.0000 C.ar 1 <1> -0.0940 12 C12____ 0.3096 -0.2398 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.7972 0.5851 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -5.1522 -3.3016 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -2.0868 -4.2360 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -3.6330 1.8761 0.0000 Cl 1 <1> 0.2190 17 Cl17____ 3.4671 -3.3968 0.0000 Cl 1 <1> 0.1750 18 Cl18____ 4.2584 -0.2886 0.0000 Cl 1 <1> 0.1840 19 H19____ 1.8744 1.2357 0.0000 H 1 <1> 0.2860 20 H20____ -5.2346 -0.5094 0.0000 H 1 <1> 0.2760 21 H21____ 0.6813 -3.6085 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF26_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF26_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8437 -1.0896 0.0000 C.ar 1 <1> -0.3330 2 C2_____ -2.5237 -1.4914 0.0000 C.ar 1 <1> -0.2010 3 C3_____ -1.5316 -0.5240 0.0000 C.ar 1 <1> -0.0150 4 C4_____ -1.9007 0.8206 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -3.2109 1.2278 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -4.1884 0.2569 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.0700 -0.5277 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 0.9192 -1.5009 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 2.2411 -1.0980 0.0000 C.ar 1 <1> -0.3310 10 C10____ 2.5854 0.2479 0.0000 C.ar 1 <1> -0.2990 11 C11____ 1.6158 1.2331 0.0000 C.ar 1 <1> -0.0940 12 C12____ 0.3096 0.8102 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.7972 1.6351 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -5.1522 -2.2516 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -2.0868 -3.1860 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -3.6330 2.9261 0.0000 Cl 1 <1> 0.2190 17 Cl17____ 3.4671 -2.3468 0.0000 Cl 1 <1> 0.1750 18 Cl18____ 4.2584 0.7614 0.0000 Cl 1 <1> 0.1840 19 H19____ 1.8744 2.2857 0.0000 H 1 <1> 0.2860 20 H20____ -5.2346 0.5406 0.0000 H 1 <1> 0.2760 21 H21____ 0.6813 -2.5585 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF26_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF26_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0437 -2.1396 0.0000 C.ar 1 <1> -0.3330 2 C2_____ -1.7237 -2.5414 0.0000 C.ar 1 <1> -0.2010 3 C3_____ -0.7316 -1.5740 0.0000 C.ar 1 <1> -0.0150 4 C4_____ -1.1007 -0.2294 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4109 0.1778 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -3.3884 -0.7931 0.0000 C.ar 1 <1> -0.1000 7 C7_____ 0.7300 -1.5777 0.0000 C.ar 1 <1> -0.0870 8 C8_____ 1.7192 -2.5509 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0411 -2.1480 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3854 -0.8021 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.4158 0.1831 0.0000 C.ar 1 <1> -0.0940 12 C12____ 1.1096 -0.2398 0.0000 C.ar 1 <1> 0.2980 13 O13____ 0.0028 0.5851 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.3522 -3.3016 0.0000 Cl 1 <1> 0.1860 15 Cl15____ -1.2868 -4.2360 0.0000 Cl 1 <1> 0.2320 16 Cl16____ -2.8330 1.8761 0.0000 Cl 1 <1> 0.2190 17 Cl17____ 4.2671 -3.3968 0.0000 Cl 1 <1> 0.1750 18 Cl18____ 5.0584 -0.2886 0.0000 Cl 1 <1> 0.1840 19 H19____ 2.6744 1.2357 0.0000 H 1 <1> 0.2860 20 H20____ -4.4346 -0.5094 0.0000 H 1 <1> 0.2760 21 H21____ 1.4813 -3.6085 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF26_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF26_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0426 -1.0936 0.0000 C.ar 1 <1> -0.3330 2 C2_____ 1.7221 -1.4937 0.0000 C.ar 1 <1> -0.2010 3 C3_____ 0.7313 -0.5249 0.0000 C.ar 1 <1> -0.0150 4 C4_____ 1.1022 0.8192 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.4128 1.2246 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.3891 0.2525 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7303 -0.5268 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7208 -1.4986 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0422 -1.0940 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3847 0.2524 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4138 1.2362 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1081 0.8116 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0003 1.6351 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.3496 -2.2573 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 1.2830 -3.1877 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.8372 2.9224 0.0000 Cl 1 <1> 0.2190 17 Cl17____ -4.2698 -2.3412 0.0000 Cl 1 <1> 0.1750 18 Cl18____ -5.0570 0.7681 0.0000 Cl 1 <1> 0.1840 19 H19____ -2.6711 2.2893 0.0000 H 1 <1> 0.2860 20 H20____ 4.4357 0.5347 0.0000 H 1 <1> 0.2760 21 H21____ -1.4843 -2.5565 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF26_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF26_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0226 -2.1436 0.0000 C.ar 1 <1> -0.3330 2 C2_____ 1.7021 -2.5437 0.0000 C.ar 1 <1> -0.2010 3 C3_____ 0.7113 -1.5749 0.0000 C.ar 1 <1> -0.0150 4 C4_____ 1.0822 -0.2308 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.3928 0.1746 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.3691 -0.7975 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7503 -1.5768 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7408 -2.5486 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0622 -2.1440 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4047 -0.7976 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4338 0.1862 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1281 -0.2384 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0203 0.5851 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.3296 -3.3073 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 1.2630 -4.2377 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.8172 1.8724 0.0000 Cl 1 <1> 0.2190 17 Cl17____ -4.2898 -3.3912 0.0000 Cl 1 <1> 0.1750 18 Cl18____ -5.0770 -0.2819 0.0000 Cl 1 <1> 0.1840 19 H19____ -2.6911 1.2393 0.0000 H 1 <1> 0.2860 20 H20____ 4.4157 -0.5153 0.0000 H 1 <1> 0.2760 21 H21____ -1.5043 -3.6065 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF26_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF26_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0226 -1.0936 0.0000 C.ar 1 <1> -0.3330 2 C2_____ 1.7021 -1.4937 0.0000 C.ar 1 <1> -0.2010 3 C3_____ 0.7113 -0.5249 0.0000 C.ar 1 <1> -0.0150 4 C4_____ 1.0822 0.8192 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.3928 1.2246 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.3691 0.2525 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7503 -0.5268 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7408 -1.4986 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0622 -1.0940 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4047 0.2524 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4338 1.2362 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1281 0.8116 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0203 1.6351 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.3296 -2.2573 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 1.2630 -3.1877 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.8172 2.9224 0.0000 Cl 1 <1> 0.2190 17 Cl17____ -4.2898 -2.3412 0.0000 Cl 1 <1> 0.1750 18 Cl18____ -5.0770 0.7681 0.0000 Cl 1 <1> 0.1840 19 H19____ -2.6911 2.2893 0.0000 H 1 <1> 0.2860 20 H20____ 4.4157 0.5347 0.0000 H 1 <1> 0.2760 21 H21____ -1.5043 -2.5565 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF26_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF26_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0426 -2.1436 0.0000 C.ar 1 <1> -0.3330 2 C2_____ 1.7221 -2.5437 0.0000 C.ar 1 <1> -0.2010 3 C3_____ 0.7313 -1.5749 0.0000 C.ar 1 <1> -0.0150 4 C4_____ 1.1022 -0.2308 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.4128 0.1746 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.3891 -0.7975 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7303 -1.5768 0.0000 C.ar 1 <1> -0.0870 8 C8_____ -1.7208 -2.5486 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0422 -2.1440 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3847 -0.7976 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4138 0.1862 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1081 -0.2384 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0003 0.5851 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.3496 -3.3073 0.0000 Cl 1 <1> 0.1860 15 Cl15____ 1.2830 -4.2377 0.0000 Cl 1 <1> 0.2320 16 Cl16____ 2.8372 1.8724 0.0000 Cl 1 <1> 0.2190 17 Cl17____ -4.2698 -3.3912 0.0000 Cl 1 <1> 0.1750 18 Cl18____ -5.0570 -0.2819 0.0000 Cl 1 <1> 0.1840 19 H19____ -2.6711 1.2393 0.0000 H 1 <1> 0.2860 20 H20____ 4.4357 -0.5153 0.0000 H 1 <1> 0.2760 21 H21____ -1.4843 -3.6065 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 19 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF27_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF27_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.1094 0.7684 0.0000 C.ar 1 <1> -0.3190 2 C2_____ 1.8111 1.2460 0.0000 C.ar 1 <1> -0.2000 3 C3_____ 0.7505 0.3330 0.0000 C.ar 1 <1> 0.0030 4 C4_____ 1.0922 -1.0246 0.0000 C.ar 1 <1> 0.3560 5 C5_____ 2.3785 -1.5006 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.4018 -0.5876 0.0000 C.ar 1 <1> -0.0960 7 C7_____ -0.7368 0.3467 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -1.8018 1.2521 0.0000 C.ar 1 <1> -0.2330 9 C9_____ -3.1089 0.8016 0.0000 C.ar 1 <1> -0.1150 10 C10____ -3.3902 -0.5536 0.0000 C.ar 1 <1> -0.3270 11 C11____ -2.3924 -1.4965 0.0000 C.ar 1 <1> -0.0860 12 C12____ -1.1094 -1.0043 0.0000 C.ar 1 <1> 0.2730 13 O13____ -0.0112 -1.8241 0.0000 O.3 1 <1> -0.7340 14 Cl14____ 1.5719 2.9796 0.0000 Cl 1 <1> 0.2630 15 Cl15____ 4.4853 1.8497 0.0000 Cl 1 <1> 0.1800 16 Cl16____ 2.7028 -3.2203 0.0000 Cl 1 <1> 0.2200 17 Cl17____ -5.0622 -1.0702 0.0000 Cl 1 <1> 0.1480 18 H18____ -3.9190 1.5219 0.0000 H 1 <1> 0.2700 19 Cl19____ -1.6499 2.9955 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.5844 -2.5634 0.0000 H 1 <1> 0.2890 21 H21____ 4.4343 -0.9177 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF27_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF27_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0894 -0.3616 0.0000 C.ar 1 <1> -0.3190 2 C2_____ 1.7911 0.1160 0.0000 C.ar 1 <1> -0.2000 3 C3_____ 0.7305 -0.7970 0.0000 C.ar 1 <1> 0.0030 4 C4_____ 1.0722 -2.1546 0.0000 C.ar 1 <1> 0.3560 5 C5_____ 2.3585 -2.6306 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.3818 -1.7176 0.0000 C.ar 1 <1> -0.0960 7 C7_____ -0.7568 -0.7833 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -1.8218 0.1221 0.0000 C.ar 1 <1> -0.2330 9 C9_____ -3.1289 -0.3284 0.0000 C.ar 1 <1> -0.1150 10 C10____ -3.4101 -1.6836 0.0000 C.ar 1 <1> -0.3270 11 C11____ -2.4124 -2.6265 0.0000 C.ar 1 <1> -0.0860 12 C12____ -1.1294 -2.1343 0.0000 C.ar 1 <1> 0.2730 13 O13____ -0.0312 -2.9541 0.0000 O.3 1 <1> -0.7340 14 Cl14____ 1.5519 1.8496 0.0000 Cl 1 <1> 0.2630 15 Cl15____ 4.4653 0.7197 0.0000 Cl 1 <1> 0.1800 16 Cl16____ 2.6828 -4.3503 0.0000 Cl 1 <1> 0.2200 17 Cl17____ -5.0822 -2.2002 0.0000 Cl 1 <1> 0.1480 18 H18____ -3.9390 0.3919 0.0000 H 1 <1> 0.2700 19 Cl19____ -1.6699 1.8655 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.6044 -3.6934 0.0000 H 1 <1> 0.2890 21 H21____ 4.4143 -2.0477 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF27_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:22 2003 @MOLECULE PCDF27_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0894 0.7684 0.0000 C.ar 1 <1> -0.3190 2 C2_____ 1.7911 1.2460 0.0000 C.ar 1 <1> -0.2000 3 C3_____ 0.7305 0.3330 0.0000 C.ar 1 <1> 0.0030 4 C4_____ 1.0722 -1.0246 0.0000 C.ar 1 <1> 0.3560 5 C5_____ 2.3585 -1.5006 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.3818 -0.5876 0.0000 C.ar 1 <1> -0.0960 7 C7_____ -0.7568 0.3467 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -1.8218 1.2521 0.0000 C.ar 1 <1> -0.2330 9 C9_____ -3.1289 0.8016 0.0000 C.ar 1 <1> -0.1150 10 C10____ -3.4101 -0.5536 0.0000 C.ar 1 <1> -0.3270 11 C11____ -2.4124 -1.4965 0.0000 C.ar 1 <1> -0.0860 12 C12____ -1.1294 -1.0043 0.0000 C.ar 1 <1> 0.2730 13 O13____ -0.0312 -1.8241 0.0000 O.3 1 <1> -0.7340 14 Cl14____ 1.5519 2.9796 0.0000 Cl 1 <1> 0.2630 15 Cl15____ 4.4653 1.8497 0.0000 Cl 1 <1> 0.1800 16 Cl16____ 2.6828 -3.2203 0.0000 Cl 1 <1> 0.2200 17 Cl17____ -5.0822 -1.0702 0.0000 Cl 1 <1> 0.1480 18 H18____ -3.9390 1.5219 0.0000 H 1 <1> 0.2700 19 Cl19____ -1.6699 2.9955 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.6044 -2.5634 0.0000 H 1 <1> 0.2890 21 H21____ 4.4143 -0.9177 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF27_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:22 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF27_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.1094 -0.3616 0.0000 C.ar 1 <1> -0.3190 2 C2_____ 1.8111 0.1160 0.0000 C.ar 1 <1> -0.2000 3 C3_____ 0.7505 -0.7970 0.0000 C.ar 1 <1> 0.0030 4 C4_____ 1.0922 -2.1546 0.0000 C.ar 1 <1> 0.3560 5 C5_____ 2.3785 -2.6306 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.4018 -1.7176 0.0000 C.ar 1 <1> -0.0960 7 C7_____ -0.7368 -0.7833 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -1.8018 0.1221 0.0000 C.ar 1 <1> -0.2330 9 C9_____ -3.1089 -0.3284 0.0000 C.ar 1 <1> -0.1150 10 C10____ -3.3902 -1.6836 0.0000 C.ar 1 <1> -0.3270 11 C11____ -2.3924 -2.6265 0.0000 C.ar 1 <1> -0.0860 12 C12____ -1.1094 -2.1343 0.0000 C.ar 1 <1> 0.2730 13 O13____ -0.0112 -2.9541 0.0000 O.3 1 <1> -0.7340 14 Cl14____ 1.5719 1.8496 0.0000 Cl 1 <1> 0.2630 15 Cl15____ 4.4853 0.7197 0.0000 Cl 1 <1> 0.1800 16 Cl16____ 2.7028 -4.3503 0.0000 Cl 1 <1> 0.2200 17 Cl17____ -5.0622 -2.2002 0.0000 Cl 1 <1> 0.1480 18 H18____ -3.9190 0.3919 0.0000 H 1 <1> 0.2700 19 Cl19____ -1.6499 1.8655 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.5844 -3.6934 0.0000 H 1 <1> 0.2890 21 H21____ 4.4343 -2.0477 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF27_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF27_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.1076 0.7825 0.0000 C.ar 1 <1> -0.3190 2 C2_____ -1.8071 1.2542 0.0000 C.ar 1 <1> -0.2000 3 C3_____ -0.7508 0.3364 0.0000 C.ar 1 <1> 0.0030 4 C4_____ -1.0986 -1.0197 0.0000 C.ar 1 <1> 0.3560 5 C5_____ -2.3871 -1.4898 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -3.4062 -0.5721 0.0000 C.ar 1 <1> -0.0960 7 C7_____ 0.7366 0.3434 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.8058 1.2439 0.0000 C.ar 1 <1> -0.2330 9 C9_____ 3.1108 0.7874 0.0000 C.ar 1 <1> -0.1150 10 C10____ 3.3859 -0.5690 0.0000 C.ar 1 <1> -0.3270 11 C11____ 2.3838 -1.5074 0.0000 C.ar 1 <1> -0.0860 12 C12____ 1.1031 -1.0093 0.0000 C.ar 1 <1> 0.2730 13 O13____ 0.0011 -1.8241 0.0000 O.3 1 <1> -0.7340 14 Cl14____ -1.5600 2.9867 0.0000 Cl 1 <1> 0.2630 15 Cl15____ -4.4786 1.8701 0.0000 Cl 1 <1> 0.1800 16 Cl16____ -2.7192 -3.2080 0.0000 Cl 1 <1> 0.2200 17 Cl17____ 5.0555 -1.0932 0.0000 Cl 1 <1> 0.1480 18 H18____ 3.9242 1.5041 0.0000 H 1 <1> 0.2700 19 Cl19____ 1.6618 2.9880 0.0000 Cl 1 <1> 0.2080 20 H20____ 2.5710 -2.5751 0.0000 H 1 <1> 0.2890 21 H21____ -4.4402 -0.8975 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF27_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF27_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.7576 -0.3475 0.0000 C.ar 1 <1> -0.3190 2 C2_____ -2.4571 0.1242 0.0000 C.ar 1 <1> -0.2000 3 C3_____ -1.4008 -0.7936 0.0000 C.ar 1 <1> 0.0030 4 C4_____ -1.7486 -2.1497 0.0000 C.ar 1 <1> 0.3560 5 C5_____ -3.0371 -2.6198 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -4.0562 -1.7021 0.0000 C.ar 1 <1> -0.0960 7 C7_____ 0.0866 -0.7866 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.1558 0.1139 0.0000 C.ar 1 <1> -0.2330 9 C9_____ 2.4608 -0.3426 0.0000 C.ar 1 <1> -0.1150 10 C10____ 2.7359 -1.6990 0.0000 C.ar 1 <1> -0.3270 11 C11____ 1.7338 -2.6374 0.0000 C.ar 1 <1> -0.0860 12 C12____ 0.4531 -2.1393 0.0000 C.ar 1 <1> 0.2730 13 O13____ -0.6489 -2.9541 0.0000 O.3 1 <1> -0.7340 14 Cl14____ -2.2100 1.8567 0.0000 Cl 1 <1> 0.2630 15 Cl15____ -5.1286 0.7401 0.0000 Cl 1 <1> 0.1800 16 Cl16____ -3.3692 -4.3380 0.0000 Cl 1 <1> 0.2200 17 Cl17____ 4.4055 -2.2232 0.0000 Cl 1 <1> 0.1480 18 H18____ 3.2742 0.3741 0.0000 H 1 <1> 0.2700 19 Cl19____ 1.0118 1.8580 0.0000 Cl 1 <1> 0.2080 20 H20____ 1.9210 -3.7051 0.0000 H 1 <1> 0.2890 21 H21____ -5.0902 -2.0275 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF27_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF27_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.7576 0.7825 0.0000 C.ar 1 <1> -0.3190 2 C2_____ -2.4571 1.2542 0.0000 C.ar 1 <1> -0.2000 3 C3_____ -1.4008 0.3364 0.0000 C.ar 1 <1> 0.0030 4 C4_____ -1.7486 -1.0197 0.0000 C.ar 1 <1> 0.3560 5 C5_____ -3.0371 -1.4898 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -4.0562 -0.5721 0.0000 C.ar 1 <1> -0.0960 7 C7_____ 0.0866 0.3434 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.1558 1.2439 0.0000 C.ar 1 <1> -0.2330 9 C9_____ 2.4608 0.7874 0.0000 C.ar 1 <1> -0.1150 10 C10____ 2.7359 -0.5690 0.0000 C.ar 1 <1> -0.3270 11 C11____ 1.7338 -1.5074 0.0000 C.ar 1 <1> -0.0860 12 C12____ 0.4531 -1.0093 0.0000 C.ar 1 <1> 0.2730 13 O13____ -0.6489 -1.8241 0.0000 O.3 1 <1> -0.7340 14 Cl14____ -2.2100 2.9867 0.0000 Cl 1 <1> 0.2630 15 Cl15____ -5.1286 1.8701 0.0000 Cl 1 <1> 0.1800 16 Cl16____ -3.3692 -3.2080 0.0000 Cl 1 <1> 0.2200 17 Cl17____ 4.4055 -1.0932 0.0000 Cl 1 <1> 0.1480 18 H18____ 3.2742 1.5041 0.0000 H 1 <1> 0.2700 19 Cl19____ 1.0118 2.9880 0.0000 Cl 1 <1> 0.2080 20 H20____ 1.9210 -2.5751 0.0000 H 1 <1> 0.2890 21 H21____ -5.0902 -0.8975 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF27_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF27_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.1076 -0.3475 0.0000 C.ar 1 <1> -0.3190 2 C2_____ -1.8071 0.1242 0.0000 C.ar 1 <1> -0.2000 3 C3_____ -0.7508 -0.7936 0.0000 C.ar 1 <1> 0.0030 4 C4_____ -1.0986 -2.1497 0.0000 C.ar 1 <1> 0.3560 5 C5_____ -2.3871 -2.6198 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -3.4062 -1.7021 0.0000 C.ar 1 <1> -0.0960 7 C7_____ 0.7366 -0.7866 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.8058 0.1139 0.0000 C.ar 1 <1> -0.2330 9 C9_____ 3.1108 -0.3426 0.0000 C.ar 1 <1> -0.1150 10 C10____ 3.3859 -1.6990 0.0000 C.ar 1 <1> -0.3270 11 C11____ 2.3838 -2.6374 0.0000 C.ar 1 <1> -0.0860 12 C12____ 1.1031 -2.1393 0.0000 C.ar 1 <1> 0.2730 13 O13____ 0.0011 -2.9541 0.0000 O.3 1 <1> -0.7340 14 Cl14____ -1.5600 1.8567 0.0000 Cl 1 <1> 0.2630 15 Cl15____ -4.4786 0.7401 0.0000 Cl 1 <1> 0.1800 16 Cl16____ -2.7192 -4.3380 0.0000 Cl 1 <1> 0.2200 17 Cl17____ 5.0555 -2.2232 0.0000 Cl 1 <1> 0.1480 18 H18____ 3.9242 0.3741 0.0000 H 1 <1> 0.2700 19 Cl19____ 1.6618 1.8580 0.0000 Cl 1 <1> 0.2080 20 H20____ 2.5710 -3.7051 0.0000 H 1 <1> 0.2890 21 H21____ -4.4402 -2.0275 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF27_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF27_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.1119 -1.0172 0.0000 C.ar 1 <1> -0.3190 2 C2_____ -1.8137 -1.4951 0.0000 C.ar 1 <1> -0.2000 3 C3_____ -0.7529 -0.5823 0.0000 C.ar 1 <1> 0.0030 4 C4_____ -1.0944 0.7754 0.0000 C.ar 1 <1> 0.3560 5 C5_____ -2.3806 1.2516 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -3.4040 0.3388 0.0000 C.ar 1 <1> -0.0960 7 C7_____ 0.7344 -0.5964 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.7993 -1.5020 0.0000 C.ar 1 <1> -0.2330 9 C9_____ 3.1064 -1.0517 0.0000 C.ar 1 <1> -0.1150 10 C10____ 3.3879 0.3034 0.0000 C.ar 1 <1> -0.3270 11 C11____ 2.3904 1.2465 0.0000 C.ar 1 <1> -0.0860 12 C12____ 1.1073 0.7545 0.0000 C.ar 1 <1> 0.2730 13 O13____ 0.0092 1.5746 0.0000 O.3 1 <1> -0.7340 14 Cl14____ -1.5749 -3.2287 0.0000 Cl 1 <1> 0.2630 15 Cl15____ -4.4881 -2.0983 0.0000 Cl 1 <1> 0.1800 16 Cl16____ -2.7044 2.9714 0.0000 Cl 1 <1> 0.2200 17 Cl17____ 5.0601 0.8196 0.0000 Cl 1 <1> 0.1480 18 H18____ 3.9163 -1.7722 0.0000 H 1 <1> 0.2700 19 Cl19____ 1.6469 -3.2454 0.0000 Cl 1 <1> 0.2080 20 H20____ 2.5826 2.3133 0.0000 H 1 <1> 0.2890 21 H21____ -4.4365 0.6691 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF27_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF27_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.7619 -2.1172 0.0000 C.ar 1 <1> -0.3190 2 C2_____ -2.4637 -2.5951 0.0000 C.ar 1 <1> -0.2000 3 C3_____ -1.4029 -1.6823 0.0000 C.ar 1 <1> 0.0030 4 C4_____ -1.7444 -0.3246 0.0000 C.ar 1 <1> 0.3560 5 C5_____ -3.0306 0.1516 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -4.0540 -0.7612 0.0000 C.ar 1 <1> -0.0960 7 C7_____ 0.0844 -1.6964 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.1493 -2.6020 0.0000 C.ar 1 <1> -0.2330 9 C9_____ 2.4564 -2.1517 0.0000 C.ar 1 <1> -0.1150 10 C10____ 2.7379 -0.7966 0.0000 C.ar 1 <1> -0.3270 11 C11____ 1.7404 0.1465 0.0000 C.ar 1 <1> -0.0860 12 C12____ 0.4573 -0.3455 0.0000 C.ar 1 <1> 0.2730 13 O13____ -0.6408 0.4746 0.0000 O.3 1 <1> -0.7340 14 Cl14____ -2.2249 -4.3287 0.0000 Cl 1 <1> 0.2630 15 Cl15____ -5.1380 -3.1983 0.0000 Cl 1 <1> 0.1800 16 Cl16____ -3.3544 1.8714 0.0000 Cl 1 <1> 0.2200 17 Cl17____ 4.4101 -0.2804 0.0000 Cl 1 <1> 0.1480 18 H18____ 3.2663 -2.8722 0.0000 H 1 <1> 0.2700 19 Cl19____ 0.9969 -4.3454 0.0000 Cl 1 <1> 0.2080 20 H20____ 1.9326 1.2133 0.0000 H 1 <1> 0.2890 21 H21____ -5.0865 -0.4309 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF27_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF27_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.7619 -1.0172 0.0000 C.ar 1 <1> -0.3190 2 C2_____ -2.4637 -1.4951 0.0000 C.ar 1 <1> -0.2000 3 C3_____ -1.4029 -0.5823 0.0000 C.ar 1 <1> 0.0030 4 C4_____ -1.7444 0.7754 0.0000 C.ar 1 <1> 0.3560 5 C5_____ -3.0306 1.2516 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -4.0540 0.3388 0.0000 C.ar 1 <1> -0.0960 7 C7_____ 0.0844 -0.5964 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.1493 -1.5020 0.0000 C.ar 1 <1> -0.2330 9 C9_____ 2.4564 -1.0517 0.0000 C.ar 1 <1> -0.1150 10 C10____ 2.7379 0.3034 0.0000 C.ar 1 <1> -0.3270 11 C11____ 1.7404 1.2465 0.0000 C.ar 1 <1> -0.0860 12 C12____ 0.4573 0.7545 0.0000 C.ar 1 <1> 0.2730 13 O13____ -0.6408 1.5746 0.0000 O.3 1 <1> -0.7340 14 Cl14____ -2.2249 -3.2287 0.0000 Cl 1 <1> 0.2630 15 Cl15____ -5.1380 -2.0983 0.0000 Cl 1 <1> 0.1800 16 Cl16____ -3.3544 2.9714 0.0000 Cl 1 <1> 0.2200 17 Cl17____ 4.4101 0.8196 0.0000 Cl 1 <1> 0.1480 18 H18____ 3.2663 -1.7722 0.0000 H 1 <1> 0.2700 19 Cl19____ 0.9969 -3.2454 0.0000 Cl 1 <1> 0.2080 20 H20____ 1.9326 2.3133 0.0000 H 1 <1> 0.2890 21 H21____ -5.0865 0.6691 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF27_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF27_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.1119 -2.1172 0.0000 C.ar 1 <1> -0.3190 2 C2_____ -1.8137 -2.5951 0.0000 C.ar 1 <1> -0.2000 3 C3_____ -0.7529 -1.6823 0.0000 C.ar 1 <1> 0.0030 4 C4_____ -1.0944 -0.3246 0.0000 C.ar 1 <1> 0.3560 5 C5_____ -2.3806 0.1516 0.0000 C.ar 1 <1> -0.3300 6 C6_____ -3.4040 -0.7612 0.0000 C.ar 1 <1> -0.0960 7 C7_____ 0.7344 -1.6964 0.0000 C.ar 1 <1> -0.0500 8 C8_____ 1.7993 -2.6020 0.0000 C.ar 1 <1> -0.2330 9 C9_____ 3.1064 -2.1517 0.0000 C.ar 1 <1> -0.1150 10 C10____ 3.3879 -0.7966 0.0000 C.ar 1 <1> -0.3270 11 C11____ 2.3904 0.1465 0.0000 C.ar 1 <1> -0.0860 12 C12____ 1.1073 -0.3455 0.0000 C.ar 1 <1> 0.2730 13 O13____ 0.0092 0.4746 0.0000 O.3 1 <1> -0.7340 14 Cl14____ -1.5749 -4.3287 0.0000 Cl 1 <1> 0.2630 15 Cl15____ -4.4881 -3.1983 0.0000 Cl 1 <1> 0.1800 16 Cl16____ -2.7044 1.8714 0.0000 Cl 1 <1> 0.2200 17 Cl17____ 5.0601 -0.2804 0.0000 Cl 1 <1> 0.1480 18 H18____ 3.9163 -2.8722 0.0000 H 1 <1> 0.2700 19 Cl19____ 1.6469 -4.3454 0.0000 Cl 1 <1> 0.2080 20 H20____ 2.5826 1.2133 0.0000 H 1 <1> 0.2890 21 H21____ -4.4365 -0.4309 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF27_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF27_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.1055 -1.0314 0.0000 C.ar 1 <1> -0.3190 2 C2_____ 1.8051 -1.5034 0.0000 C.ar 1 <1> -0.2000 3 C3_____ 0.7485 -0.5858 0.0000 C.ar 1 <1> 0.0030 4 C4_____ 1.0961 0.7704 0.0000 C.ar 1 <1> 0.3560 5 C5_____ 2.3845 1.2408 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.4038 0.3233 0.0000 C.ar 1 <1> -0.0960 7 C7_____ -0.7388 -0.5930 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -1.8078 -1.4938 0.0000 C.ar 1 <1> -0.2330 9 C9_____ -3.1129 -1.0376 0.0000 C.ar 1 <1> -0.1150 10 C10____ -3.3883 0.3188 0.0000 C.ar 1 <1> -0.3270 11 C11____ -2.3864 1.2574 0.0000 C.ar 1 <1> -0.0860 12 C12____ -1.1056 0.7596 0.0000 C.ar 1 <1> 0.2730 13 O13____ -0.0038 1.5746 0.0000 O.3 1 <1> -0.7340 14 Cl14____ 1.5584 -3.2359 0.0000 Cl 1 <1> 0.2630 15 Cl15____ 4.4767 -2.1187 0.0000 Cl 1 <1> 0.1800 16 Cl16____ 2.7162 2.9590 0.0000 Cl 1 <1> 0.2200 17 Cl17____ -5.0580 0.8427 0.0000 Cl 1 <1> 0.1480 18 H18____ -3.9261 -1.7544 0.0000 H 1 <1> 0.2700 19 Cl19____ -1.6634 -3.2378 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.5738 2.3251 0.0000 H 1 <1> 0.2890 21 H21____ 4.4377 0.6489 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF27_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF27_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0855 -2.1314 0.0000 C.ar 1 <1> -0.3190 2 C2_____ 1.7851 -2.6034 0.0000 C.ar 1 <1> -0.2000 3 C3_____ 0.7285 -1.6858 0.0000 C.ar 1 <1> 0.0030 4 C4_____ 1.0761 -0.3296 0.0000 C.ar 1 <1> 0.3560 5 C5_____ 2.3645 0.1408 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.3838 -0.7767 0.0000 C.ar 1 <1> -0.0960 7 C7_____ -0.7588 -1.6930 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -1.8278 -2.5938 0.0000 C.ar 1 <1> -0.2330 9 C9_____ -3.1329 -2.1376 0.0000 C.ar 1 <1> -0.1150 10 C10____ -3.4083 -0.7812 0.0000 C.ar 1 <1> -0.3270 11 C11____ -2.4064 0.1574 0.0000 C.ar 1 <1> -0.0860 12 C12____ -1.1256 -0.3404 0.0000 C.ar 1 <1> 0.2730 13 O13____ -0.0238 0.4746 0.0000 O.3 1 <1> -0.7340 14 Cl14____ 1.5384 -4.3359 0.0000 Cl 1 <1> 0.2630 15 Cl15____ 4.4567 -3.2187 0.0000 Cl 1 <1> 0.1800 16 Cl16____ 2.6962 1.8590 0.0000 Cl 1 <1> 0.2200 17 Cl17____ -5.0780 -0.2573 0.0000 Cl 1 <1> 0.1480 18 H18____ -3.9461 -2.8544 0.0000 H 1 <1> 0.2700 19 Cl19____ -1.6834 -4.3378 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.5938 1.2251 0.0000 H 1 <1> 0.2890 21 H21____ 4.4177 -0.4511 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF27_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF27_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0855 -1.0314 0.0000 C.ar 1 <1> -0.3190 2 C2_____ 1.7851 -1.5034 0.0000 C.ar 1 <1> -0.2000 3 C3_____ 0.7285 -0.5858 0.0000 C.ar 1 <1> 0.0030 4 C4_____ 1.0761 0.7704 0.0000 C.ar 1 <1> 0.3560 5 C5_____ 2.3645 1.2408 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.3838 0.3233 0.0000 C.ar 1 <1> -0.0960 7 C7_____ -0.7588 -0.5930 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -1.8278 -1.4938 0.0000 C.ar 1 <1> -0.2330 9 C9_____ -3.1329 -1.0376 0.0000 C.ar 1 <1> -0.1150 10 C10____ -3.4083 0.3188 0.0000 C.ar 1 <1> -0.3270 11 C11____ -2.4064 1.2574 0.0000 C.ar 1 <1> -0.0860 12 C12____ -1.1256 0.7596 0.0000 C.ar 1 <1> 0.2730 13 O13____ -0.0238 1.5746 0.0000 O.3 1 <1> -0.7340 14 Cl14____ 1.5384 -3.2359 0.0000 Cl 1 <1> 0.2630 15 Cl15____ 4.4567 -2.1187 0.0000 Cl 1 <1> 0.1800 16 Cl16____ 2.6962 2.9590 0.0000 Cl 1 <1> 0.2200 17 Cl17____ -5.0780 0.8427 0.0000 Cl 1 <1> 0.1480 18 H18____ -3.9461 -1.7544 0.0000 H 1 <1> 0.2700 19 Cl19____ -1.6834 -3.2378 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.5938 2.3251 0.0000 H 1 <1> 0.2890 21 H21____ 4.4177 0.6489 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF27_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF27_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.1055 -2.1314 0.0000 C.ar 1 <1> -0.3190 2 C2_____ 1.8051 -2.6034 0.0000 C.ar 1 <1> -0.2000 3 C3_____ 0.7485 -1.6858 0.0000 C.ar 1 <1> 0.0030 4 C4_____ 1.0961 -0.3296 0.0000 C.ar 1 <1> 0.3560 5 C5_____ 2.3845 0.1408 0.0000 C.ar 1 <1> -0.3300 6 C6_____ 3.4038 -0.7767 0.0000 C.ar 1 <1> -0.0960 7 C7_____ -0.7388 -1.6930 0.0000 C.ar 1 <1> -0.0500 8 C8_____ -1.8078 -2.5938 0.0000 C.ar 1 <1> -0.2330 9 C9_____ -3.1129 -2.1376 0.0000 C.ar 1 <1> -0.1150 10 C10____ -3.3883 -0.7812 0.0000 C.ar 1 <1> -0.3270 11 C11____ -2.3864 0.1574 0.0000 C.ar 1 <1> -0.0860 12 C12____ -1.1056 -0.3404 0.0000 C.ar 1 <1> 0.2730 13 O13____ -0.0038 0.4746 0.0000 O.3 1 <1> -0.7340 14 Cl14____ 1.5584 -4.3359 0.0000 Cl 1 <1> 0.2630 15 Cl15____ 4.4767 -3.2187 0.0000 Cl 1 <1> 0.1800 16 Cl16____ 2.7162 1.8590 0.0000 Cl 1 <1> 0.2200 17 Cl17____ -5.0580 -0.2573 0.0000 Cl 1 <1> 0.1480 18 H18____ -3.9261 -2.8544 0.0000 H 1 <1> 0.2700 19 Cl19____ -1.6634 -4.3378 0.0000 Cl 1 <1> 0.2080 20 H20____ -2.5738 1.2251 0.0000 H 1 <1> 0.2890 21 H21____ 4.4377 -0.4511 0.0000 H 1 <1> 0.2790 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 20 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF28_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF28_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0456 0.8459 0.0000 C.ar 1 <1> -0.1250 2 C2_____ 1.7228 1.2296 0.0000 C.ar 1 <1> -0.2370 3 C3_____ 0.7231 0.2760 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.1042 -1.0653 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.4133 -1.4870 0.0000 C.ar 1 <1> -0.2940 6 C6_____ 3.3814 -0.5030 0.0000 C.ar 1 <1> -0.3120 7 C7_____ -0.7359 0.2723 0.0000 C.ar 1 <1> -0.0760 8 C8_____ -1.7274 1.2424 0.0000 C.ar 1 <1> -0.0010 9 C9_____ -3.0477 0.8342 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3861 -0.5134 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4128 -1.4953 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1084 -1.0671 0.0000 C.ar 1 <1> 0.2980 13 O13____ 0.0040 -1.8859 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 1.3386 2.9369 0.0000 Cl 1 <1> 0.1910 15 Cl15____ -5.0570 -1.0337 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0826 -0.9133 0.0000 Cl 1 <1> 0.1920 17 Cl17____ 2.7798 -3.1982 0.0000 Cl 1 <1> 0.2590 18 Cl18____ -4.2791 2.0777 0.0000 Cl 1 <1> 0.1740 19 H19____ 3.8321 1.5919 0.0000 H 1 <1> 0.2740 20 H20____ -1.4918 2.3005 0.0000 H 1 <1> 0.2930 21 H21____ -2.6680 -2.5488 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF28_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:23 2003 @MOLECULE PCDF28_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0256 -0.2141 0.0000 C.ar 1 <1> -0.1250 2 C2_____ 1.7028 0.1696 0.0000 C.ar 1 <1> -0.2370 3 C3_____ 0.7031 -0.7840 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.0842 -2.1253 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.3933 -2.5470 0.0000 C.ar 1 <1> -0.2940 6 C6_____ 3.3614 -1.5630 0.0000 C.ar 1 <1> -0.3120 7 C7_____ -0.7559 -0.7877 0.0000 C.ar 1 <1> -0.0760 8 C8_____ -1.7474 0.1824 0.0000 C.ar 1 <1> -0.0010 9 C9_____ -3.0677 -0.2258 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4061 -1.5734 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4328 -2.5553 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1284 -2.1271 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0160 -2.9459 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 1.3186 1.8769 0.0000 Cl 1 <1> 0.1910 15 Cl15____ -5.0770 -2.0937 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0626 -1.9733 0.0000 Cl 1 <1> 0.1920 17 Cl17____ 2.7598 -4.2582 0.0000 Cl 1 <1> 0.2590 18 Cl18____ -4.2991 1.0177 0.0000 Cl 1 <1> 0.1740 19 H19____ 3.8121 0.5319 0.0000 H 1 <1> 0.2740 20 H20____ -1.5118 1.2405 0.0000 H 1 <1> 0.2930 21 H21____ -2.6880 -3.6088 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF28_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:23 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF28_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0256 0.8459 0.0000 C.ar 1 <1> -0.1250 2 C2_____ 1.7028 1.2296 0.0000 C.ar 1 <1> -0.2370 3 C3_____ 0.7031 0.2760 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.0842 -1.0653 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.3933 -1.4870 0.0000 C.ar 1 <1> -0.2940 6 C6_____ 3.3614 -0.5030 0.0000 C.ar 1 <1> -0.3120 7 C7_____ -0.7559 0.2723 0.0000 C.ar 1 <1> -0.0760 8 C8_____ -1.7474 1.2424 0.0000 C.ar 1 <1> -0.0010 9 C9_____ -3.0677 0.8342 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4061 -0.5134 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4328 -1.4953 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1284 -1.0671 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0160 -1.8859 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 1.3186 2.9369 0.0000 Cl 1 <1> 0.1910 15 Cl15____ -5.0770 -1.0337 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0626 -0.9133 0.0000 Cl 1 <1> 0.1920 17 Cl17____ 2.7598 -3.1982 0.0000 Cl 1 <1> 0.2590 18 Cl18____ -4.2991 2.0777 0.0000 Cl 1 <1> 0.1740 19 H19____ 3.8121 1.5919 0.0000 H 1 <1> 0.2740 20 H20____ -1.5118 2.3005 0.0000 H 1 <1> 0.2930 21 H21____ -2.6880 -2.5488 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF28_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF28_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0456 -0.2041 0.0000 C.ar 1 <1> -0.1250 2 C2_____ 1.7228 0.1796 0.0000 C.ar 1 <1> -0.2370 3 C3_____ 0.7231 -0.7740 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.1042 -2.1153 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.4133 -2.5370 0.0000 C.ar 1 <1> -0.2940 6 C6_____ 3.3814 -1.5530 0.0000 C.ar 1 <1> -0.3120 7 C7_____ -0.7359 -0.7777 0.0000 C.ar 1 <1> -0.0760 8 C8_____ -1.7274 0.1924 0.0000 C.ar 1 <1> -0.0010 9 C9_____ -3.0477 -0.2158 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3861 -1.5634 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4128 -2.5453 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1084 -2.1171 0.0000 C.ar 1 <1> 0.2980 13 O13____ 0.0040 -2.9359 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 1.3386 1.8869 0.0000 Cl 1 <1> 0.1910 15 Cl15____ -5.0570 -2.0837 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0826 -1.9633 0.0000 Cl 1 <1> 0.1920 17 Cl17____ 2.7798 -4.2482 0.0000 Cl 1 <1> 0.2590 18 Cl18____ -4.2791 1.0277 0.0000 Cl 1 <1> 0.1740 19 H19____ 3.8321 0.5419 0.0000 H 1 <1> 0.2740 20 H20____ -1.4918 1.2505 0.0000 H 1 <1> 0.2930 21 H21____ -2.6680 -3.5988 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF28_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF28_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0457 0.8520 0.0000 C.ar 1 <1> -0.1250 2 C2_____ -1.7221 1.2330 0.0000 C.ar 1 <1> -0.2370 3 C3_____ -0.7242 0.2774 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1081 -1.0631 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4181 -1.4821 0.0000 C.ar 1 <1> -0.2940 6 C6_____ -3.3841 -0.4962 0.0000 C.ar 1 <1> -0.3120 7 C7_____ 0.7347 0.2709 0.0000 C.ar 1 <1> -0.0760 8 C8_____ 1.7281 1.2390 0.0000 C.ar 1 <1> -0.0010 9 C9_____ 3.0476 0.8281 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3833 -0.5202 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.4080 -1.5001 0.0000 C.ar 1 <1> -0.0940 12 C12____ 1.1046 -1.0694 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0095 -1.8859 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -1.3345 2.9396 0.0000 Cl 1 <1> 0.1910 15 Cl15____ 5.0532 -1.0438 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.0861 -0.9031 0.0000 Cl 1 <1> 0.1920 17 Cl17____ -2.7879 -3.1926 0.0000 Cl 1 <1> 0.2590 18 Cl18____ 4.2815 2.0691 0.0000 Cl 1 <1> 0.1740 19 H19____ -3.8307 1.5995 0.0000 H 1 <1> 0.2740 20 H20____ 1.4946 2.2975 0.0000 H 1 <1> 0.2930 21 H21____ 2.6611 -2.5541 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF28_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF28_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0657 -0.1980 0.0000 C.ar 1 <1> -0.1250 2 C2_____ -1.7421 0.1830 0.0000 C.ar 1 <1> -0.2370 3 C3_____ -0.7442 -0.7726 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1281 -2.1131 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4381 -2.5321 0.0000 C.ar 1 <1> -0.2940 6 C6_____ -3.4041 -1.5462 0.0000 C.ar 1 <1> -0.3120 7 C7_____ 0.7147 -0.7791 0.0000 C.ar 1 <1> -0.0760 8 C8_____ 1.7081 0.1890 0.0000 C.ar 1 <1> -0.0010 9 C9_____ 3.0276 -0.2219 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3633 -1.5702 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.3880 -2.5501 0.0000 C.ar 1 <1> -0.0940 12 C12____ 1.0846 -2.1194 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0295 -2.9359 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -1.3545 1.8896 0.0000 Cl 1 <1> 0.1910 15 Cl15____ 5.0332 -2.0938 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.1061 -1.9531 0.0000 Cl 1 <1> 0.1920 17 Cl17____ -2.8079 -4.2426 0.0000 Cl 1 <1> 0.2590 18 Cl18____ 4.2615 1.0191 0.0000 Cl 1 <1> 0.1740 19 H19____ -3.8507 0.5495 0.0000 H 1 <1> 0.2740 20 H20____ 1.4746 1.2475 0.0000 H 1 <1> 0.2930 21 H21____ 2.6411 -3.6041 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF28_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF28_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0657 0.8520 0.0000 C.ar 1 <1> -0.1250 2 C2_____ -1.7421 1.2330 0.0000 C.ar 1 <1> -0.2370 3 C3_____ -0.7442 0.2774 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1281 -1.0631 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4381 -1.4821 0.0000 C.ar 1 <1> -0.2940 6 C6_____ -3.4041 -0.4962 0.0000 C.ar 1 <1> -0.3120 7 C7_____ 0.7147 0.2709 0.0000 C.ar 1 <1> -0.0760 8 C8_____ 1.7081 1.2390 0.0000 C.ar 1 <1> -0.0010 9 C9_____ 3.0276 0.8281 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3633 -0.5202 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.3880 -1.5001 0.0000 C.ar 1 <1> -0.0940 12 C12____ 1.0846 -1.0694 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0295 -1.8859 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -1.3545 2.9396 0.0000 Cl 1 <1> 0.1910 15 Cl15____ 5.0332 -1.0438 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.1061 -0.9031 0.0000 Cl 1 <1> 0.1920 17 Cl17____ -2.8079 -3.1926 0.0000 Cl 1 <1> 0.2590 18 Cl18____ 4.2615 2.0691 0.0000 Cl 1 <1> 0.1740 19 H19____ -3.8507 1.5995 0.0000 H 1 <1> 0.2740 20 H20____ 1.4746 2.2975 0.0000 H 1 <1> 0.2930 21 H21____ 2.6411 -2.5541 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF28_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF28_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0457 -0.1980 0.0000 C.ar 1 <1> -0.1250 2 C2_____ -1.7221 0.1830 0.0000 C.ar 1 <1> -0.2370 3 C3_____ -0.7242 -0.7726 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1081 -2.1131 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4181 -2.5321 0.0000 C.ar 1 <1> -0.2940 6 C6_____ -3.3841 -1.5462 0.0000 C.ar 1 <1> -0.3120 7 C7_____ 0.7347 -0.7791 0.0000 C.ar 1 <1> -0.0760 8 C8_____ 1.7281 0.1890 0.0000 C.ar 1 <1> -0.0010 9 C9_____ 3.0476 -0.2219 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3833 -1.5702 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.4080 -2.5501 0.0000 C.ar 1 <1> -0.0940 12 C12____ 1.1046 -2.1194 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0095 -2.9359 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -1.3345 1.8896 0.0000 Cl 1 <1> 0.1910 15 Cl15____ 5.0532 -2.0938 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.0861 -1.9531 0.0000 Cl 1 <1> 0.1920 17 Cl17____ -2.7879 -4.2426 0.0000 Cl 1 <1> 0.2590 18 Cl18____ 4.2815 1.0191 0.0000 Cl 1 <1> 0.1740 19 H19____ -3.8307 0.5495 0.0000 H 1 <1> 0.2740 20 H20____ 1.4946 1.2475 0.0000 H 1 <1> 0.2930 21 H21____ 2.6611 -3.6041 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF28_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF28_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0488 -1.0974 0.0000 C.ar 1 <1> -0.1250 2 C2_____ -1.7265 -1.4826 0.0000 C.ar 1 <1> -0.2370 3 C3_____ -0.7255 -0.5302 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1051 0.8115 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4137 1.2347 0.0000 C.ar 1 <1> -0.2940 6 C6_____ -3.3829 0.2519 0.0000 C.ar 1 <1> -0.3120 7 C7_____ 0.7335 -0.5283 0.0000 C.ar 1 <1> -0.0760 8 C8_____ 1.7238 -1.4996 0.0000 C.ar 1 <1> -0.0010 9 C9_____ 3.0446 -1.0930 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3846 0.2543 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.4124 1.2373 0.0000 C.ar 1 <1> -0.0940 12 C12____ 1.1076 0.8107 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0039 1.6308 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -1.3443 -3.1904 0.0000 Cl 1 <1> 0.1910 15 Cl15____ 5.0561 0.7725 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.0836 0.6642 0.0000 Cl 1 <1> 0.1920 17 Cl17____ -2.7781 2.9464 0.0000 Cl 1 <1> 0.2590 18 Cl18____ 4.2744 -2.3379 0.0000 Cl 1 <1> 0.1740 19 H19____ -3.8362 -1.8424 0.0000 H 1 <1> 0.2740 20 H20____ 1.4869 -2.5574 0.0000 H 1 <1> 0.2930 21 H21____ 2.6689 2.2905 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF28_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF28_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0688 -2.1674 0.0000 C.ar 1 <1> -0.1250 2 C2_____ -1.7465 -2.5526 0.0000 C.ar 1 <1> -0.2370 3 C3_____ -0.7455 -1.6002 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1251 -0.2585 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4337 0.1647 0.0000 C.ar 1 <1> -0.2940 6 C6_____ -3.4029 -0.8181 0.0000 C.ar 1 <1> -0.3120 7 C7_____ 0.7135 -1.5983 0.0000 C.ar 1 <1> -0.0760 8 C8_____ 1.7038 -2.5696 0.0000 C.ar 1 <1> -0.0010 9 C9_____ 3.0246 -2.1630 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3646 -0.8157 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.3924 0.1673 0.0000 C.ar 1 <1> -0.0940 12 C12____ 1.0876 -0.2593 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0239 0.5608 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -1.3643 -4.2604 0.0000 Cl 1 <1> 0.1910 15 Cl15____ 5.0361 -0.2975 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.1036 -0.4058 0.0000 Cl 1 <1> 0.1920 17 Cl17____ -2.7981 1.8764 0.0000 Cl 1 <1> 0.2590 18 Cl18____ 4.2544 -3.4079 0.0000 Cl 1 <1> 0.1740 19 H19____ -3.8562 -2.9124 0.0000 H 1 <1> 0.2740 20 H20____ 1.4669 -3.6274 0.0000 H 1 <1> 0.2930 21 H21____ 2.6489 1.2205 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF28_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF28_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0688 -1.0974 0.0000 C.ar 1 <1> -0.1250 2 C2_____ -1.7465 -1.4826 0.0000 C.ar 1 <1> -0.2370 3 C3_____ -0.7455 -0.5302 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1251 0.8115 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4337 1.2347 0.0000 C.ar 1 <1> -0.2940 6 C6_____ -3.4029 0.2519 0.0000 C.ar 1 <1> -0.3120 7 C7_____ 0.7135 -0.5283 0.0000 C.ar 1 <1> -0.0760 8 C8_____ 1.7038 -1.4996 0.0000 C.ar 1 <1> -0.0010 9 C9_____ 3.0246 -1.0930 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3646 0.2543 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.3924 1.2373 0.0000 C.ar 1 <1> -0.0940 12 C12____ 1.0876 0.8107 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0239 1.6308 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -1.3643 -3.1904 0.0000 Cl 1 <1> 0.1910 15 Cl15____ 5.0361 0.7725 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.1036 0.6642 0.0000 Cl 1 <1> 0.1920 17 Cl17____ -2.7981 2.9464 0.0000 Cl 1 <1> 0.2590 18 Cl18____ 4.2544 -2.3379 0.0000 Cl 1 <1> 0.1740 19 H19____ -3.8562 -1.8424 0.0000 H 1 <1> 0.2740 20 H20____ 1.4669 -2.5574 0.0000 H 1 <1> 0.2930 21 H21____ 2.6489 2.2905 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF28_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF28_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0488 -2.1674 0.0000 C.ar 1 <1> -0.1250 2 C2_____ -1.7265 -2.5526 0.0000 C.ar 1 <1> -0.2370 3 C3_____ -0.7255 -1.6002 0.0000 C.ar 1 <1> -0.0280 4 C4_____ -1.1051 -0.2585 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4137 0.1647 0.0000 C.ar 1 <1> -0.2940 6 C6_____ -3.3829 -0.8181 0.0000 C.ar 1 <1> -0.3120 7 C7_____ 0.7335 -1.5983 0.0000 C.ar 1 <1> -0.0760 8 C8_____ 1.7238 -2.5696 0.0000 C.ar 1 <1> -0.0010 9 C9_____ 3.0446 -2.1630 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3846 -0.8157 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.4124 0.1673 0.0000 C.ar 1 <1> -0.0940 12 C12____ 1.1076 -0.2593 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0039 0.5608 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -1.3443 -4.2604 0.0000 Cl 1 <1> 0.1910 15 Cl15____ 5.0561 -0.2975 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.0836 -0.4058 0.0000 Cl 1 <1> 0.1920 17 Cl17____ -2.7781 1.8764 0.0000 Cl 1 <1> 0.2590 18 Cl18____ 4.2744 -3.4079 0.0000 Cl 1 <1> 0.1740 19 H19____ -3.8362 -2.9124 0.0000 H 1 <1> 0.2740 20 H20____ 1.4869 -3.6274 0.0000 H 1 <1> 0.2930 21 H21____ 2.6689 1.2205 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF28_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF28_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0448 -1.1035 0.0000 C.ar 1 <1> -0.1250 2 C2_____ 1.7217 -1.4861 0.0000 C.ar 1 <1> -0.2370 3 C3_____ 0.7227 -0.5317 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.1049 0.8093 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.4144 1.2299 0.0000 C.ar 1 <1> -0.2940 6 C6_____ 3.3817 0.2451 0.0000 C.ar 1 <1> -0.3120 7 C7_____ -0.7363 -0.5269 0.0000 C.ar 1 <1> -0.0760 8 C8_____ -1.7285 -1.4962 0.0000 C.ar 1 <1> -0.0010 9 C9_____ -3.0485 -1.0869 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3858 0.2610 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4117 1.2421 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1077 0.8129 0.0000 C.ar 1 <1> 0.2980 13 O13____ 0.0054 1.6308 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 1.3361 -3.1931 0.0000 Cl 1 <1> 0.1910 15 Cl15____ -5.0563 0.7826 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0832 0.6540 0.0000 Cl 1 <1> 0.1920 17 Cl17____ 2.7823 2.9408 0.0000 Cl 1 <1> 0.2590 18 Cl18____ -4.2809 -2.3293 0.0000 Cl 1 <1> 0.1740 19 H19____ 3.8307 -1.8501 0.0000 H 1 <1> 0.2740 20 H20____ -1.4937 -2.5544 0.0000 H 1 <1> 0.2930 21 H21____ -2.6660 2.2958 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF28_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF28_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0248 -2.1735 0.0000 C.ar 1 <1> -0.1250 2 C2_____ 1.7017 -2.5561 0.0000 C.ar 1 <1> -0.2370 3 C3_____ 0.7027 -1.6017 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.0849 -0.2607 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.3944 0.1599 0.0000 C.ar 1 <1> -0.2940 6 C6_____ 3.3617 -0.8249 0.0000 C.ar 1 <1> -0.3120 7 C7_____ -0.7563 -1.5969 0.0000 C.ar 1 <1> -0.0760 8 C8_____ -1.7485 -2.5662 0.0000 C.ar 1 <1> -0.0010 9 C9_____ -3.0685 -2.1569 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4058 -0.8090 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4317 0.1721 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1277 -0.2571 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0146 0.5608 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 1.3161 -4.2631 0.0000 Cl 1 <1> 0.1910 15 Cl15____ -5.0763 -0.2874 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0632 -0.4160 0.0000 Cl 1 <1> 0.1920 17 Cl17____ 2.7623 1.8708 0.0000 Cl 1 <1> 0.2590 18 Cl18____ -4.3009 -3.3993 0.0000 Cl 1 <1> 0.1740 19 H19____ 3.8107 -2.9201 0.0000 H 1 <1> 0.2740 20 H20____ -1.5137 -3.6244 0.0000 H 1 <1> 0.2930 21 H21____ -2.6860 1.2258 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF28_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF28_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0248 -1.1035 0.0000 C.ar 1 <1> -0.1250 2 C2_____ 1.7017 -1.4861 0.0000 C.ar 1 <1> -0.2370 3 C3_____ 0.7027 -0.5317 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.0849 0.8093 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.3944 1.2299 0.0000 C.ar 1 <1> -0.2940 6 C6_____ 3.3617 0.2451 0.0000 C.ar 1 <1> -0.3120 7 C7_____ -0.7563 -0.5269 0.0000 C.ar 1 <1> -0.0760 8 C8_____ -1.7485 -1.4962 0.0000 C.ar 1 <1> -0.0010 9 C9_____ -3.0685 -1.0869 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4058 0.2610 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4317 1.2421 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1277 0.8129 0.0000 C.ar 1 <1> 0.2980 13 O13____ -0.0146 1.6308 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 1.3161 -3.1931 0.0000 Cl 1 <1> 0.1910 15 Cl15____ -5.0763 0.7826 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0632 0.6540 0.0000 Cl 1 <1> 0.1920 17 Cl17____ 2.7623 2.9408 0.0000 Cl 1 <1> 0.2590 18 Cl18____ -4.3009 -2.3293 0.0000 Cl 1 <1> 0.1740 19 H19____ 3.8107 -1.8501 0.0000 H 1 <1> 0.2740 20 H20____ -1.5137 -2.5544 0.0000 H 1 <1> 0.2930 21 H21____ -2.6860 2.2958 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF28_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF28_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0448 -2.1735 0.0000 C.ar 1 <1> -0.1250 2 C2_____ 1.7217 -2.5561 0.0000 C.ar 1 <1> -0.2370 3 C3_____ 0.7227 -1.6017 0.0000 C.ar 1 <1> -0.0280 4 C4_____ 1.1049 -0.2607 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.4144 0.1599 0.0000 C.ar 1 <1> -0.2940 6 C6_____ 3.3817 -0.8249 0.0000 C.ar 1 <1> -0.3120 7 C7_____ -0.7363 -1.5969 0.0000 C.ar 1 <1> -0.0760 8 C8_____ -1.7285 -2.5662 0.0000 C.ar 1 <1> -0.0010 9 C9_____ -3.0485 -2.1569 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3858 -0.8090 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4117 0.1721 0.0000 C.ar 1 <1> -0.0940 12 C12____ -1.1077 -0.2571 0.0000 C.ar 1 <1> 0.2980 13 O13____ 0.0054 0.5608 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 1.3361 -4.2631 0.0000 Cl 1 <1> 0.1910 15 Cl15____ -5.0563 -0.2874 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0832 -0.4160 0.0000 Cl 1 <1> 0.1920 17 Cl17____ 2.7823 1.8708 0.0000 Cl 1 <1> 0.2590 18 Cl18____ -4.2809 -3.3993 0.0000 Cl 1 <1> 0.1740 19 H19____ 3.8307 -2.9201 0.0000 H 1 <1> 0.2740 20 H20____ -1.4937 -3.6244 0.0000 H 1 <1> 0.2930 21 H21____ -2.6660 1.2258 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF29_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:24 2003 @MOLECULE PCDF29_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0308 0.8307 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.7092 1.2291 0.0000 C.ar 1 <1> -0.0070 3 C3_____ 0.7291 0.2528 0.0000 C.ar 1 <1> -0.0650 4 C4_____ 1.1032 -1.0862 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.4143 -1.4948 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3926 -0.5139 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7292 0.2532 0.0000 C.ar 1 <1> -0.0910 8 C8_____ -1.7087 1.2327 0.0000 C.ar 1 <1> -0.0140 9 C9_____ -3.0333 0.8387 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.3824 -0.5067 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4182 -1.4984 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1091 -1.0836 0.0000 C.ar 1 <1> 0.3070 13 O13____ 0.0006 -1.9077 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2465 2.0894 0.0000 Cl 1 <1> 0.1790 15 Cl15____ -5.0581 -1.0113 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0806 -0.9753 0.0000 Cl 1 <1> 0.2320 17 Cl17____ 2.7815 -3.2058 0.0000 Cl 1 <1> 0.2550 18 Cl18____ -4.2531 2.0935 0.0000 Cl 1 <1> 0.1730 19 H19____ 1.4655 2.2854 0.0000 H 1 <1> 0.2740 20 H20____ -1.4625 2.2883 0.0000 H 1 <1> 0.2710 21 H21____ -2.6853 -2.5490 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF29_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:24 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:25 2003 @MOLECULE PCDF29_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0108 0.6007 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.6892 0.9991 0.0000 C.ar 1 <1> -0.0070 3 C3_____ 0.7091 0.0228 0.0000 C.ar 1 <1> -0.0650 4 C4_____ 1.0832 -1.3162 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.3943 -1.7248 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3726 -0.7439 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7492 0.0232 0.0000 C.ar 1 <1> -0.0910 8 C8_____ -1.7287 1.0027 0.0000 C.ar 1 <1> -0.0140 9 C9_____ -3.0533 0.6087 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.4024 -0.7367 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4382 -1.7284 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1291 -1.3136 0.0000 C.ar 1 <1> 0.3070 13 O13____ -0.0194 -2.1377 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2265 1.8594 0.0000 Cl 1 <1> 0.1790 15 Cl15____ -5.0781 -1.2413 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0606 -1.2053 0.0000 Cl 1 <1> 0.2320 17 Cl17____ 2.7615 -3.4358 0.0000 Cl 1 <1> 0.2550 18 Cl18____ -4.2731 1.8635 0.0000 Cl 1 <1> 0.1730 19 H19____ 1.4455 2.0554 0.0000 H 1 <1> 0.2740 20 H20____ -1.4825 2.0583 0.0000 H 1 <1> 0.2710 21 H21____ -2.7053 -2.7790 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF29_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:25 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:25 2003 @MOLECULE PCDF29_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0108 0.8307 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.6892 1.2291 0.0000 C.ar 1 <1> -0.0070 3 C3_____ 0.7091 0.2528 0.0000 C.ar 1 <1> -0.0650 4 C4_____ 1.0832 -1.0862 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.3943 -1.4948 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3726 -0.5139 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7492 0.2532 0.0000 C.ar 1 <1> -0.0910 8 C8_____ -1.7287 1.2327 0.0000 C.ar 1 <1> -0.0140 9 C9_____ -3.0533 0.8387 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.4024 -0.5067 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4382 -1.4984 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1291 -1.0836 0.0000 C.ar 1 <1> 0.3070 13 O13____ -0.0194 -1.9077 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2265 2.0894 0.0000 Cl 1 <1> 0.1790 15 Cl15____ -5.0781 -1.0113 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0606 -0.9753 0.0000 Cl 1 <1> 0.2320 17 Cl17____ 2.7615 -3.2058 0.0000 Cl 1 <1> 0.2550 18 Cl18____ -4.2731 2.0935 0.0000 Cl 1 <1> 0.1730 19 H19____ 1.4455 2.2854 0.0000 H 1 <1> 0.2740 20 H20____ -1.4825 2.2883 0.0000 H 1 <1> 0.2710 21 H21____ -2.7053 -2.5490 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF29_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:25 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:25 2003 @MOLECULE PCDF29_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0308 0.6007 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.7092 0.9991 0.0000 C.ar 1 <1> -0.0070 3 C3_____ 0.7291 0.0228 0.0000 C.ar 1 <1> -0.0650 4 C4_____ 1.1032 -1.3162 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.4143 -1.7248 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3926 -0.7439 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7292 0.0232 0.0000 C.ar 1 <1> -0.0910 8 C8_____ -1.7087 1.0027 0.0000 C.ar 1 <1> -0.0140 9 C9_____ -3.0333 0.6087 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.3824 -0.7367 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4182 -1.7284 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1091 -1.3136 0.0000 C.ar 1 <1> 0.3070 13 O13____ 0.0006 -2.1377 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2465 1.8594 0.0000 Cl 1 <1> 0.1790 15 Cl15____ -5.0581 -1.2413 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0806 -1.2053 0.0000 Cl 1 <1> 0.2320 17 Cl17____ 2.7815 -3.4358 0.0000 Cl 1 <1> 0.2550 18 Cl18____ -4.2531 1.8635 0.0000 Cl 1 <1> 0.1730 19 H19____ 1.4655 2.0554 0.0000 H 1 <1> 0.2740 20 H20____ -1.4625 2.0583 0.0000 H 1 <1> 0.2710 21 H21____ -2.6853 -2.7790 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF29_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:25 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:25 2003 @MOLECULE PCDF29_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0314 0.8341 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7093 1.2311 0.0000 C.ar 1 <1> -0.0070 3 C3_____ -0.7304 0.2536 0.0000 C.ar 1 <1> -0.0650 4 C4_____ -1.1059 -1.0849 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4175 -1.4921 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.3947 -0.5100 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7279 0.2524 0.0000 C.ar 1 <1> -0.0910 8 C8_____ 1.7085 1.2308 0.0000 C.ar 1 <1> -0.0140 9 C9_____ 3.0327 0.8353 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3803 -0.5105 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.4149 -1.5012 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.1063 -1.0848 0.0000 C.ar 1 <1> 0.3070 13 O13____ -0.0043 -1.9077 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2457 2.0942 0.0000 Cl 1 <1> 0.1790 15 Cl15____ 5.0554 -1.0170 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.0833 -0.9696 0.0000 Cl 1 <1> 0.2320 17 Cl17____ -2.7867 -3.2027 0.0000 Cl 1 <1> 0.2550 18 Cl18____ 4.2539 2.0887 0.0000 Cl 1 <1> 0.1730 19 H19____ -1.4645 2.2870 0.0000 H 1 <1> 0.2740 20 H20____ 1.4635 2.2867 0.0000 H 1 <1> 0.2710 21 H21____ 2.6809 -2.5520 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF29_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:25 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:25 2003 @MOLECULE PCDF29_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0514 0.6041 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7293 1.0011 0.0000 C.ar 1 <1> -0.0070 3 C3_____ -0.7504 0.0236 0.0000 C.ar 1 <1> -0.0650 4 C4_____ -1.1259 -1.3149 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4375 -1.7221 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.4147 -0.7400 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7079 0.0224 0.0000 C.ar 1 <1> -0.0910 8 C8_____ 1.6885 1.0008 0.0000 C.ar 1 <1> -0.0140 9 C9_____ 3.0127 0.6053 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3603 -0.7405 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.3949 -1.7312 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.0863 -1.3148 0.0000 C.ar 1 <1> 0.3070 13 O13____ -0.0243 -2.1377 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2657 1.8642 0.0000 Cl 1 <1> 0.1790 15 Cl15____ 5.0354 -1.2470 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.1033 -1.1996 0.0000 Cl 1 <1> 0.2320 17 Cl17____ -2.8067 -3.4327 0.0000 Cl 1 <1> 0.2550 18 Cl18____ 4.2339 1.8587 0.0000 Cl 1 <1> 0.1730 19 H19____ -1.4845 2.0570 0.0000 H 1 <1> 0.2740 20 H20____ 1.4435 2.0567 0.0000 H 1 <1> 0.2710 21 H21____ 2.6609 -2.7820 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF29_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:25 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:25 2003 @MOLECULE PCDF29_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0514 0.8341 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7293 1.2311 0.0000 C.ar 1 <1> -0.0070 3 C3_____ -0.7504 0.2536 0.0000 C.ar 1 <1> -0.0650 4 C4_____ -1.1259 -1.0849 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4375 -1.4921 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.4147 -0.5100 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7079 0.2524 0.0000 C.ar 1 <1> -0.0910 8 C8_____ 1.6885 1.2308 0.0000 C.ar 1 <1> -0.0140 9 C9_____ 3.0127 0.8353 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3603 -0.5105 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.3949 -1.5012 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.0863 -1.0848 0.0000 C.ar 1 <1> 0.3070 13 O13____ -0.0243 -1.9077 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2657 2.0942 0.0000 Cl 1 <1> 0.1790 15 Cl15____ 5.0354 -1.0170 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.1033 -0.9696 0.0000 Cl 1 <1> 0.2320 17 Cl17____ -2.8067 -3.2027 0.0000 Cl 1 <1> 0.2550 18 Cl18____ 4.2339 2.0887 0.0000 Cl 1 <1> 0.1730 19 H19____ -1.4845 2.2870 0.0000 H 1 <1> 0.2740 20 H20____ 1.4435 2.2867 0.0000 H 1 <1> 0.2710 21 H21____ 2.6609 -2.5520 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF29_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:25 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:25 2003 @MOLECULE PCDF29_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0314 0.6041 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7093 1.0011 0.0000 C.ar 1 <1> -0.0070 3 C3_____ -0.7304 0.0236 0.0000 C.ar 1 <1> -0.0650 4 C4_____ -1.1059 -1.3149 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4175 -1.7221 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.3947 -0.7400 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7279 0.0224 0.0000 C.ar 1 <1> -0.0910 8 C8_____ 1.7085 1.0008 0.0000 C.ar 1 <1> -0.0140 9 C9_____ 3.0327 0.6053 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3803 -0.7405 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.4149 -1.7312 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.1063 -1.3148 0.0000 C.ar 1 <1> 0.3070 13 O13____ -0.0043 -2.1377 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2457 1.8642 0.0000 Cl 1 <1> 0.1790 15 Cl15____ 5.0554 -1.2470 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.0833 -1.1996 0.0000 Cl 1 <1> 0.2320 17 Cl17____ -2.7867 -3.4327 0.0000 Cl 1 <1> 0.2550 18 Cl18____ 4.2539 1.8587 0.0000 Cl 1 <1> 0.1730 19 H19____ -1.4645 2.0570 0.0000 H 1 <1> 0.2740 20 H20____ 1.4635 2.0567 0.0000 H 1 <1> 0.2710 21 H21____ 2.6809 -2.7820 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF29_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:25 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:25 2003 @MOLECULE PCDF29_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0329 -1.0950 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7115 -1.4941 0.0000 C.ar 1 <1> -0.0070 3 C3_____ -0.7310 -0.5182 0.0000 C.ar 1 <1> -0.0650 4 C4_____ -1.1044 0.8210 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4154 1.2301 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.3941 0.2496 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7273 -0.5192 0.0000 C.ar 1 <1> -0.0910 8 C8_____ 1.7064 -1.4991 0.0000 C.ar 1 <1> -0.0140 9 C9_____ 3.0312 -1.1057 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3809 0.2395 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.4171 1.2317 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.1078 0.8174 0.0000 C.ar 1 <1> 0.3070 13 O13____ -0.0016 1.6420 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2492 -2.3533 0.0000 Cl 1 <1> 0.1790 15 Cl15____ 5.0568 0.7434 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.0819 0.7119 0.0000 Cl 1 <1> 0.2320 17 Cl17____ -2.7819 2.9413 0.0000 Cl 1 <1> 0.2550 18 Cl18____ 4.2504 -2.3610 0.0000 Cl 1 <1> 0.1730 19 H19____ -1.4683 -2.5505 0.0000 H 1 <1> 0.2740 20 H20____ 1.4597 -2.5547 0.0000 H 1 <1> 0.2710 21 H21____ 2.6846 2.2822 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF29_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:25 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:25 2003 @MOLECULE PCDF29_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0529 -2.1650 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7315 -2.5641 0.0000 C.ar 1 <1> -0.0070 3 C3_____ -0.7510 -1.5882 0.0000 C.ar 1 <1> -0.0650 4 C4_____ -1.1244 -0.2490 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4354 0.1601 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.4141 -0.8204 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7073 -1.5892 0.0000 C.ar 1 <1> -0.0910 8 C8_____ 1.6864 -2.5691 0.0000 C.ar 1 <1> -0.0140 9 C9_____ 3.0112 -2.1757 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3609 -0.8305 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.3971 0.1617 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.0878 -0.2526 0.0000 C.ar 1 <1> 0.3070 13 O13____ -0.0216 0.5720 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2692 -3.4233 0.0000 Cl 1 <1> 0.1790 15 Cl15____ 5.0368 -0.3266 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.1019 -0.3581 0.0000 Cl 1 <1> 0.2320 17 Cl17____ -2.8019 1.8713 0.0000 Cl 1 <1> 0.2550 18 Cl18____ 4.2304 -3.4310 0.0000 Cl 1 <1> 0.1730 19 H19____ -1.4883 -3.6205 0.0000 H 1 <1> 0.2740 20 H20____ 1.4397 -3.6247 0.0000 H 1 <1> 0.2710 21 H21____ 2.6646 1.2122 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF29_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:25 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:25 2003 @MOLECULE PCDF29_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0529 -1.0950 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7315 -1.4941 0.0000 C.ar 1 <1> -0.0070 3 C3_____ -0.7510 -0.5182 0.0000 C.ar 1 <1> -0.0650 4 C4_____ -1.1244 0.8210 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4354 1.2301 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.4141 0.2496 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7073 -0.5192 0.0000 C.ar 1 <1> -0.0910 8 C8_____ 1.6864 -1.4991 0.0000 C.ar 1 <1> -0.0140 9 C9_____ 3.0112 -1.1057 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3609 0.2395 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.3971 1.2317 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.0878 0.8174 0.0000 C.ar 1 <1> 0.3070 13 O13____ -0.0216 1.6420 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2692 -2.3533 0.0000 Cl 1 <1> 0.1790 15 Cl15____ 5.0368 0.7434 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.1019 0.7119 0.0000 Cl 1 <1> 0.2320 17 Cl17____ -2.8019 2.9413 0.0000 Cl 1 <1> 0.2550 18 Cl18____ 4.2304 -2.3610 0.0000 Cl 1 <1> 0.1730 19 H19____ -1.4883 -2.5505 0.0000 H 1 <1> 0.2740 20 H20____ 1.4397 -2.5547 0.0000 H 1 <1> 0.2710 21 H21____ 2.6646 2.2822 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF29_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:25 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:25 2003 @MOLECULE PCDF29_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0329 -2.1650 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7115 -2.5641 0.0000 C.ar 1 <1> -0.0070 3 C3_____ -0.7310 -1.5882 0.0000 C.ar 1 <1> -0.0650 4 C4_____ -1.1044 -0.2490 0.0000 C.ar 1 <1> 0.3850 5 C5_____ -2.4154 0.1601 0.0000 C.ar 1 <1> -0.2990 6 C6_____ -3.3941 -0.8204 0.0000 C.ar 1 <1> -0.2790 7 C7_____ 0.7273 -1.5892 0.0000 C.ar 1 <1> -0.0910 8 C8_____ 1.7064 -2.5691 0.0000 C.ar 1 <1> -0.0140 9 C9_____ 3.0312 -2.1757 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3809 -0.8305 0.0000 C.ar 1 <1> -0.3000 11 C11____ 2.4171 0.1617 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.1078 -0.2526 0.0000 C.ar 1 <1> 0.3070 13 O13____ -0.0016 0.5720 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2492 -3.4233 0.0000 Cl 1 <1> 0.1790 15 Cl15____ 5.0568 -0.3266 0.0000 Cl 1 <1> 0.1830 16 Cl16____ -5.0819 -0.3581 0.0000 Cl 1 <1> 0.2320 17 Cl17____ -2.7819 1.8713 0.0000 Cl 1 <1> 0.2550 18 Cl18____ 4.2504 -3.4310 0.0000 Cl 1 <1> 0.1730 19 H19____ -1.4683 -3.6205 0.0000 H 1 <1> 0.2740 20 H20____ 1.4597 -3.6247 0.0000 H 1 <1> 0.2710 21 H21____ 2.6846 1.2122 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF29_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:25 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:25 2003 @MOLECULE PCDF29_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0301 -1.0984 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.7082 -1.4960 0.0000 C.ar 1 <1> -0.0070 3 C3_____ 0.7288 -0.5190 0.0000 C.ar 1 <1> -0.0650 4 C4_____ 1.1038 0.8197 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.4152 1.2274 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3928 0.2458 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7295 -0.5184 0.0000 C.ar 1 <1> -0.0910 8 C8_____ -1.7096 -1.4972 0.0000 C.ar 1 <1> -0.0140 9 C9_____ -3.0340 -1.1023 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.3822 0.2433 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4172 1.2344 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1084 0.8186 0.0000 C.ar 1 <1> 0.3070 13 O13____ 0.0018 1.6420 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2450 -2.3580 0.0000 Cl 1 <1> 0.1790 15 Cl15____ -5.0575 0.7491 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0812 0.7061 0.0000 Cl 1 <1> 0.2320 17 Cl17____ 2.7836 2.9382 0.0000 Cl 1 <1> 0.2550 18 Cl18____ -4.2546 -2.3563 0.0000 Cl 1 <1> 0.1730 19 H19____ 1.4639 -2.5521 0.0000 H 1 <1> 0.2740 20 H20____ -1.4641 -2.5530 0.0000 H 1 <1> 0.2710 21 H21____ -2.6836 2.2852 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF29_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:25 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:25 2003 @MOLECULE PCDF29_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0101 -2.1684 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.6882 -2.5660 0.0000 C.ar 1 <1> -0.0070 3 C3_____ 0.7088 -1.5890 0.0000 C.ar 1 <1> -0.0650 4 C4_____ 1.0838 -0.2503 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.3952 0.1574 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3728 -0.8242 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7495 -1.5884 0.0000 C.ar 1 <1> -0.0910 8 C8_____ -1.7296 -2.5672 0.0000 C.ar 1 <1> -0.0140 9 C9_____ -3.0540 -2.1723 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.4022 -0.8267 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4372 0.1644 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1284 -0.2514 0.0000 C.ar 1 <1> 0.3070 13 O13____ -0.0182 0.5720 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2250 -3.4280 0.0000 Cl 1 <1> 0.1790 15 Cl15____ -5.0775 -0.3209 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0612 -0.3639 0.0000 Cl 1 <1> 0.2320 17 Cl17____ 2.7636 1.8682 0.0000 Cl 1 <1> 0.2550 18 Cl18____ -4.2746 -3.4263 0.0000 Cl 1 <1> 0.1730 19 H19____ 1.4439 -3.6221 0.0000 H 1 <1> 0.2740 20 H20____ -1.4841 -3.6230 0.0000 H 1 <1> 0.2710 21 H21____ -2.7036 1.2152 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF29_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:25 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:25 2003 @MOLECULE PCDF29_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0101 -1.0984 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.6882 -1.4960 0.0000 C.ar 1 <1> -0.0070 3 C3_____ 0.7088 -0.5190 0.0000 C.ar 1 <1> -0.0650 4 C4_____ 1.0838 0.8197 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.3952 1.2274 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3728 0.2458 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7495 -0.5184 0.0000 C.ar 1 <1> -0.0910 8 C8_____ -1.7296 -1.4972 0.0000 C.ar 1 <1> -0.0140 9 C9_____ -3.0540 -1.1023 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.4022 0.2433 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4372 1.2344 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1284 0.8186 0.0000 C.ar 1 <1> 0.3070 13 O13____ -0.0182 1.6420 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2250 -2.3580 0.0000 Cl 1 <1> 0.1790 15 Cl15____ -5.0775 0.7491 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0612 0.7061 0.0000 Cl 1 <1> 0.2320 17 Cl17____ 2.7636 2.9382 0.0000 Cl 1 <1> 0.2550 18 Cl18____ -4.2746 -2.3563 0.0000 Cl 1 <1> 0.1730 19 H19____ 1.4439 -2.5521 0.0000 H 1 <1> 0.2740 20 H20____ -1.4841 -2.5530 0.0000 H 1 <1> 0.2710 21 H21____ -2.7036 2.2852 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF29_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:25 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:26 2003 @MOLECULE PCDF29_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0301 -2.1684 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.7082 -2.5660 0.0000 C.ar 1 <1> -0.0070 3 C3_____ 0.7288 -1.5890 0.0000 C.ar 1 <1> -0.0650 4 C4_____ 1.1038 -0.2503 0.0000 C.ar 1 <1> 0.3850 5 C5_____ 2.4152 0.1574 0.0000 C.ar 1 <1> -0.2990 6 C6_____ 3.3928 -0.8242 0.0000 C.ar 1 <1> -0.2790 7 C7_____ -0.7295 -1.5884 0.0000 C.ar 1 <1> -0.0910 8 C8_____ -1.7096 -2.5672 0.0000 C.ar 1 <1> -0.0140 9 C9_____ -3.0340 -2.1723 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.3822 -0.8267 0.0000 C.ar 1 <1> -0.3000 11 C11____ -2.4172 0.1644 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1084 -0.2514 0.0000 C.ar 1 <1> 0.3070 13 O13____ 0.0018 0.5720 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2450 -3.4280 0.0000 Cl 1 <1> 0.1790 15 Cl15____ -5.0575 -0.3209 0.0000 Cl 1 <1> 0.1830 16 Cl16____ 5.0812 -0.3639 0.0000 Cl 1 <1> 0.2320 17 Cl17____ 2.7836 1.8682 0.0000 Cl 1 <1> 0.2550 18 Cl18____ -4.2546 -3.4263 0.0000 Cl 1 <1> 0.1730 19 H19____ 1.4639 -3.6221 0.0000 H 1 <1> 0.2740 20 H20____ -1.4641 -3.6230 0.0000 H 1 <1> 0.2710 21 H21____ -2.6836 1.2152 0.0000 H 1 <1> 0.2870 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 18 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF30_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:26 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:26 2003 @MOLECULE PCDF30_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0457 0.8339 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7277 1.2434 0.0000 C.ar 1 <1> 0.0060 3 C3_____ 0.7381 0.2741 0.0000 C.ar 1 <1> -0.0500 4 C4_____ 1.1077 -1.0667 0.0000 C.ar 1 <1> 0.3770 5 C5_____ 2.4153 -1.4854 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 3.4002 -0.5121 0.0000 C.ar 1 <1> -0.2780 7 C7_____ -0.7209 0.2753 0.0000 C.ar 1 <1> -0.0540 8 C8_____ -1.7220 1.2293 0.0000 C.ar 1 <1> -0.2390 9 C9_____ -3.0477 0.8495 0.0000 C.ar 1 <1> -0.1290 10 C10____ -3.3671 -0.5022 0.0000 C.ar 1 <1> -0.3290 11 C11____ -2.4108 -1.4960 0.0000 C.ar 1 <1> -0.0870 12 C12____ -1.1050 -1.0643 0.0000 C.ar 1 <1> 0.3080 13 O13____ 0.0040 -1.8851 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2700 2.0843 0.0000 Cl 1 <1> 0.1800 15 Cl15____ -5.0569 -0.9573 0.0000 Cl 1 <1> 0.1420 16 Cl16____ 5.0850 -0.9854 0.0000 Cl 1 <1> 0.2330 17 Cl17____ 2.7686 -3.1994 0.0000 Cl 1 <1> 0.2540 18 Cl18____ -1.3345 2.9358 0.0000 Cl 1 <1> 0.1820 19 H19____ 1.4917 2.3014 0.0000 H 1 <1> 0.2970 20 H20____ -3.8329 1.5967 0.0000 H 1 <1> 0.2720 21 H21____ -2.6646 -2.5498 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF30_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:26 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:26 2003 @MOLECULE PCDF30_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0257 -0.2261 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7077 0.1834 0.0000 C.ar 1 <1> 0.0060 3 C3_____ 0.7181 -0.7859 0.0000 C.ar 1 <1> -0.0500 4 C4_____ 1.0877 -2.1267 0.0000 C.ar 1 <1> 0.3770 5 C5_____ 2.3953 -2.5454 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 3.3802 -1.5721 0.0000 C.ar 1 <1> -0.2780 7 C7_____ -0.7409 -0.7847 0.0000 C.ar 1 <1> -0.0540 8 C8_____ -1.7420 0.1693 0.0000 C.ar 1 <1> -0.2390 9 C9_____ -3.0677 -0.2105 0.0000 C.ar 1 <1> -0.1290 10 C10____ -3.3871 -1.5622 0.0000 C.ar 1 <1> -0.3290 11 C11____ -2.4308 -2.5560 0.0000 C.ar 1 <1> -0.0870 12 C12____ -1.1250 -2.1243 0.0000 C.ar 1 <1> 0.3080 13 O13____ -0.0160 -2.9451 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2500 1.0243 0.0000 Cl 1 <1> 0.1800 15 Cl15____ -5.0769 -2.0173 0.0000 Cl 1 <1> 0.1420 16 Cl16____ 5.0650 -2.0454 0.0000 Cl 1 <1> 0.2330 17 Cl17____ 2.7486 -4.2594 0.0000 Cl 1 <1> 0.2540 18 Cl18____ -1.3545 1.8758 0.0000 Cl 1 <1> 0.1820 19 H19____ 1.4717 1.2414 0.0000 H 1 <1> 0.2970 20 H20____ -3.8529 0.5367 0.0000 H 1 <1> 0.2720 21 H21____ -2.6846 -3.6098 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF30_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:26 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:26 2003 @MOLECULE PCDF30_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0257 0.8339 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7077 1.2434 0.0000 C.ar 1 <1> 0.0060 3 C3_____ 0.7181 0.2741 0.0000 C.ar 1 <1> -0.0500 4 C4_____ 1.0877 -1.0667 0.0000 C.ar 1 <1> 0.3770 5 C5_____ 2.3953 -1.4854 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 3.3802 -0.5121 0.0000 C.ar 1 <1> -0.2780 7 C7_____ -0.7409 0.2753 0.0000 C.ar 1 <1> -0.0540 8 C8_____ -1.7420 1.2293 0.0000 C.ar 1 <1> -0.2390 9 C9_____ -3.0677 0.8495 0.0000 C.ar 1 <1> -0.1290 10 C10____ -3.3871 -0.5022 0.0000 C.ar 1 <1> -0.3290 11 C11____ -2.4308 -1.4960 0.0000 C.ar 1 <1> -0.0870 12 C12____ -1.1250 -1.0643 0.0000 C.ar 1 <1> 0.3080 13 O13____ -0.0160 -1.8851 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2500 2.0843 0.0000 Cl 1 <1> 0.1800 15 Cl15____ -5.0769 -0.9573 0.0000 Cl 1 <1> 0.1420 16 Cl16____ 5.0650 -0.9854 0.0000 Cl 1 <1> 0.2330 17 Cl17____ 2.7486 -3.1994 0.0000 Cl 1 <1> 0.2540 18 Cl18____ -1.3545 2.9358 0.0000 Cl 1 <1> 0.1820 19 H19____ 1.4717 2.3014 0.0000 H 1 <1> 0.2970 20 H20____ -3.8529 1.5967 0.0000 H 1 <1> 0.2720 21 H21____ -2.6846 -2.5498 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF30_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:26 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:26 2003 @MOLECULE PCDF30_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0457 -0.2261 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7277 0.1834 0.0000 C.ar 1 <1> 0.0060 3 C3_____ 0.7381 -0.7859 0.0000 C.ar 1 <1> -0.0500 4 C4_____ 1.1077 -2.1267 0.0000 C.ar 1 <1> 0.3770 5 C5_____ 2.4153 -2.5454 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 3.4002 -1.5721 0.0000 C.ar 1 <1> -0.2780 7 C7_____ -0.7209 -0.7847 0.0000 C.ar 1 <1> -0.0540 8 C8_____ -1.7220 0.1693 0.0000 C.ar 1 <1> -0.2390 9 C9_____ -3.0477 -0.2105 0.0000 C.ar 1 <1> -0.1290 10 C10____ -3.3671 -1.5622 0.0000 C.ar 1 <1> -0.3290 11 C11____ -2.4108 -2.5560 0.0000 C.ar 1 <1> -0.0870 12 C12____ -1.1050 -2.1243 0.0000 C.ar 1 <1> 0.3080 13 O13____ 0.0040 -2.9451 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2700 1.0243 0.0000 Cl 1 <1> 0.1800 15 Cl15____ -5.0569 -2.0173 0.0000 Cl 1 <1> 0.1420 16 Cl16____ 5.0850 -2.0454 0.0000 Cl 1 <1> 0.2330 17 Cl17____ 2.7686 -4.2594 0.0000 Cl 1 <1> 0.2540 18 Cl18____ -1.3345 1.8758 0.0000 Cl 1 <1> 0.1820 19 H19____ 1.4917 1.2414 0.0000 H 1 <1> 0.2970 20 H20____ -3.8329 0.5367 0.0000 H 1 <1> 0.2720 21 H21____ -2.6646 -3.6098 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF30_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:26 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:26 2003 @MOLECULE PCDF30_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0450 0.8199 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7289 1.2355 0.0000 C.ar 1 <1> 0.0060 3 C3_____ -0.7349 0.2707 0.0000 C.ar 1 <1> -0.0500 4 C4_____ -1.0983 -1.0718 0.0000 C.ar 1 <1> 0.3770 5 C5_____ -2.4040 -1.4965 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.3933 -0.5277 0.0000 C.ar 1 <1> -0.2780 7 C7_____ 0.7241 0.2786 0.0000 C.ar 1 <1> -0.0540 8 C8_____ 1.7209 1.2372 0.0000 C.ar 1 <1> -0.2390 9 C9_____ 3.0482 0.8634 0.0000 C.ar 1 <1> -0.1290 10 C10____ 3.3738 -0.4868 0.0000 C.ar 1 <1> -0.3290 11 C11____ 2.4221 -1.4849 0.0000 C.ar 1 <1> -0.0870 12 C12____ 1.1144 -1.0592 0.0000 C.ar 1 <1> 0.3080 13 O13____ 0.0091 -1.8851 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2751 2.0647 0.0000 Cl 1 <1> 0.1800 15 Cl15____ 5.0657 -0.9342 0.0000 Cl 1 <1> 0.1420 16 Cl16____ -5.0759 -1.0087 0.0000 Cl 1 <1> 0.2330 17 Cl17____ -2.7494 -3.2120 0.0000 Cl 1 <1> 0.2540 18 Cl18____ 1.3255 2.9419 0.0000 Cl 1 <1> 0.1820 19 H19____ -1.4978 2.2946 0.0000 H 1 <1> 0.2970 20 H20____ 3.8301 1.6143 0.0000 H 1 <1> 0.2720 21 H21____ 2.6808 -2.5376 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF30_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:26 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:26 2003 @MOLECULE PCDF30_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0650 -0.2401 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7489 0.1755 0.0000 C.ar 1 <1> 0.0060 3 C3_____ -0.7549 -0.7893 0.0000 C.ar 1 <1> -0.0500 4 C4_____ -1.1183 -2.1318 0.0000 C.ar 1 <1> 0.3770 5 C5_____ -2.4240 -2.5565 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.4133 -1.5877 0.0000 C.ar 1 <1> -0.2780 7 C7_____ 0.7041 -0.7814 0.0000 C.ar 1 <1> -0.0540 8 C8_____ 1.7009 0.1772 0.0000 C.ar 1 <1> -0.2390 9 C9_____ 3.0282 -0.1966 0.0000 C.ar 1 <1> -0.1290 10 C10____ 3.3538 -1.5468 0.0000 C.ar 1 <1> -0.3290 11 C11____ 2.4021 -2.5449 0.0000 C.ar 1 <1> -0.0870 12 C12____ 1.0944 -2.1192 0.0000 C.ar 1 <1> 0.3080 13 O13____ -0.0109 -2.9451 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2951 1.0047 0.0000 Cl 1 <1> 0.1800 15 Cl15____ 5.0457 -1.9942 0.0000 Cl 1 <1> 0.1420 16 Cl16____ -5.0959 -2.0687 0.0000 Cl 1 <1> 0.2330 17 Cl17____ -2.7694 -4.2720 0.0000 Cl 1 <1> 0.2540 18 Cl18____ 1.3055 1.8819 0.0000 Cl 1 <1> 0.1820 19 H19____ -1.5178 1.2346 0.0000 H 1 <1> 0.2970 20 H20____ 3.8101 0.5543 0.0000 H 1 <1> 0.2720 21 H21____ 2.6608 -3.5976 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF30_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:26 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:26 2003 @MOLECULE PCDF30_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0650 0.8199 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7489 1.2355 0.0000 C.ar 1 <1> 0.0060 3 C3_____ -0.7549 0.2707 0.0000 C.ar 1 <1> -0.0500 4 C4_____ -1.1183 -1.0718 0.0000 C.ar 1 <1> 0.3770 5 C5_____ -2.4240 -1.4965 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.4133 -0.5277 0.0000 C.ar 1 <1> -0.2780 7 C7_____ 0.7041 0.2786 0.0000 C.ar 1 <1> -0.0540 8 C8_____ 1.7009 1.2372 0.0000 C.ar 1 <1> -0.2390 9 C9_____ 3.0282 0.8634 0.0000 C.ar 1 <1> -0.1290 10 C10____ 3.3538 -0.4868 0.0000 C.ar 1 <1> -0.3290 11 C11____ 2.4021 -1.4849 0.0000 C.ar 1 <1> -0.0870 12 C12____ 1.0944 -1.0592 0.0000 C.ar 1 <1> 0.3080 13 O13____ -0.0109 -1.8851 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2951 2.0647 0.0000 Cl 1 <1> 0.1800 15 Cl15____ 5.0457 -0.9342 0.0000 Cl 1 <1> 0.1420 16 Cl16____ -5.0959 -1.0087 0.0000 Cl 1 <1> 0.2330 17 Cl17____ -2.7694 -3.2120 0.0000 Cl 1 <1> 0.2540 18 Cl18____ 1.3055 2.9419 0.0000 Cl 1 <1> 0.1820 19 H19____ -1.5178 2.2946 0.0000 H 1 <1> 0.2970 20 H20____ 3.8101 1.6143 0.0000 H 1 <1> 0.2720 21 H21____ 2.6608 -2.5376 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF30_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:26 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:26 2003 @MOLECULE PCDF30_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0450 -0.2401 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7289 0.1755 0.0000 C.ar 1 <1> 0.0060 3 C3_____ -0.7349 -0.7893 0.0000 C.ar 1 <1> -0.0500 4 C4_____ -1.0983 -2.1318 0.0000 C.ar 1 <1> 0.3770 5 C5_____ -2.4040 -2.5565 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.3933 -1.5877 0.0000 C.ar 1 <1> -0.2780 7 C7_____ 0.7241 -0.7814 0.0000 C.ar 1 <1> -0.0540 8 C8_____ 1.7209 0.1772 0.0000 C.ar 1 <1> -0.2390 9 C9_____ 3.0482 -0.1966 0.0000 C.ar 1 <1> -0.1290 10 C10____ 3.3738 -1.5468 0.0000 C.ar 1 <1> -0.3290 11 C11____ 2.4221 -2.5449 0.0000 C.ar 1 <1> -0.0870 12 C12____ 1.1144 -2.1192 0.0000 C.ar 1 <1> 0.3080 13 O13____ 0.0091 -2.9451 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2751 1.0047 0.0000 Cl 1 <1> 0.1800 15 Cl15____ 5.0657 -1.9942 0.0000 Cl 1 <1> 0.1420 16 Cl16____ -5.0759 -2.0687 0.0000 Cl 1 <1> 0.2330 17 Cl17____ -2.7494 -4.2720 0.0000 Cl 1 <1> 0.2540 18 Cl18____ 1.3255 1.8819 0.0000 Cl 1 <1> 0.1820 19 H19____ -1.4978 1.2346 0.0000 H 1 <1> 0.2970 20 H20____ 3.8301 0.5543 0.0000 H 1 <1> 0.2720 21 H21____ 2.6808 -3.5976 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF30_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:26 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:26 2003 @MOLECULE PCDF30_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0403 -1.0893 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7221 -1.4984 0.0000 C.ar 1 <1> 0.0060 3 C3_____ -0.7329 -0.5287 0.0000 C.ar 1 <1> -0.0500 4 C4_____ -1.1030 0.8120 0.0000 C.ar 1 <1> 0.3770 5 C5_____ -2.4108 1.2302 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.3953 0.2566 0.0000 C.ar 1 <1> -0.2780 7 C7_____ 0.7261 -0.5294 0.0000 C.ar 1 <1> -0.0540 8 C8_____ 1.7276 -1.4830 0.0000 C.ar 1 <1> -0.2390 9 C9_____ 3.0531 -1.1027 0.0000 C.ar 1 <1> -0.1290 10 C10____ 3.3720 0.2491 0.0000 C.ar 1 <1> -0.3290 11 C11____ 2.4154 1.2425 0.0000 C.ar 1 <1> -0.0870 12 C12____ 1.1098 0.8103 0.0000 C.ar 1 <1> 0.3080 13 O13____ 0.0004 1.6308 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2642 -2.3402 0.0000 Cl 1 <1> 0.1800 15 Cl15____ 5.0616 0.7048 0.0000 Cl 1 <1> 0.1420 16 Cl16____ -5.0802 0.7293 0.0000 Cl 1 <1> 0.2330 17 Cl17____ -2.7646 2.9441 0.0000 Cl 1 <1> 0.2540 18 Cl18____ 1.3407 -3.1897 0.0000 Cl 1 <1> 0.1820 19 H19____ -1.4858 -2.5563 0.0000 H 1 <1> 0.2970 20 H20____ 3.8386 -1.8497 0.0000 H 1 <1> 0.2720 21 H21____ 2.6688 2.2964 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF30_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:26 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:26 2003 @MOLECULE PCDF30_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0603 -2.1593 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7421 -2.5684 0.0000 C.ar 1 <1> 0.0060 3 C3_____ -0.7529 -1.5987 0.0000 C.ar 1 <1> -0.0500 4 C4_____ -1.1230 -0.2580 0.0000 C.ar 1 <1> 0.3770 5 C5_____ -2.4308 0.1602 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.4153 -0.8134 0.0000 C.ar 1 <1> -0.2780 7 C7_____ 0.7061 -1.5994 0.0000 C.ar 1 <1> -0.0540 8 C8_____ 1.7076 -2.5530 0.0000 C.ar 1 <1> -0.2390 9 C9_____ 3.0331 -2.1727 0.0000 C.ar 1 <1> -0.1290 10 C10____ 3.3520 -0.8209 0.0000 C.ar 1 <1> -0.3290 11 C11____ 2.3954 0.1725 0.0000 C.ar 1 <1> -0.0870 12 C12____ 1.0898 -0.2597 0.0000 C.ar 1 <1> 0.3080 13 O13____ -0.0196 0.5608 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2842 -3.4102 0.0000 Cl 1 <1> 0.1800 15 Cl15____ 5.0416 -0.3652 0.0000 Cl 1 <1> 0.1420 16 Cl16____ -5.1002 -0.3407 0.0000 Cl 1 <1> 0.2330 17 Cl17____ -2.7846 1.8741 0.0000 Cl 1 <1> 0.2540 18 Cl18____ 1.3207 -4.2597 0.0000 Cl 1 <1> 0.1820 19 H19____ -1.5058 -3.6263 0.0000 H 1 <1> 0.2970 20 H20____ 3.8186 -2.9197 0.0000 H 1 <1> 0.2720 21 H21____ 2.6488 1.2264 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF30_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:26 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:26 2003 @MOLECULE PCDF30_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0603 -1.0893 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7421 -1.4984 0.0000 C.ar 1 <1> 0.0060 3 C3_____ -0.7529 -0.5287 0.0000 C.ar 1 <1> -0.0500 4 C4_____ -1.1230 0.8120 0.0000 C.ar 1 <1> 0.3770 5 C5_____ -2.4308 1.2302 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.4153 0.2566 0.0000 C.ar 1 <1> -0.2780 7 C7_____ 0.7061 -0.5294 0.0000 C.ar 1 <1> -0.0540 8 C8_____ 1.7076 -1.4830 0.0000 C.ar 1 <1> -0.2390 9 C9_____ 3.0331 -1.1027 0.0000 C.ar 1 <1> -0.1290 10 C10____ 3.3520 0.2491 0.0000 C.ar 1 <1> -0.3290 11 C11____ 2.3954 1.2425 0.0000 C.ar 1 <1> -0.0870 12 C12____ 1.0898 0.8103 0.0000 C.ar 1 <1> 0.3080 13 O13____ -0.0196 1.6308 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2842 -2.3402 0.0000 Cl 1 <1> 0.1800 15 Cl15____ 5.0416 0.7048 0.0000 Cl 1 <1> 0.1420 16 Cl16____ -5.1002 0.7293 0.0000 Cl 1 <1> 0.2330 17 Cl17____ -2.7846 2.9441 0.0000 Cl 1 <1> 0.2540 18 Cl18____ 1.3207 -3.1897 0.0000 Cl 1 <1> 0.1820 19 H19____ -1.5058 -2.5563 0.0000 H 1 <1> 0.2970 20 H20____ 3.8186 -1.8497 0.0000 H 1 <1> 0.2720 21 H21____ 2.6488 2.2964 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF30_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:26 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:26 2003 @MOLECULE PCDF30_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0403 -2.1593 0.0000 C.ar 1 <1> -0.3320 2 C2_____ -1.7221 -2.5684 0.0000 C.ar 1 <1> 0.0060 3 C3_____ -0.7329 -1.5987 0.0000 C.ar 1 <1> -0.0500 4 C4_____ -1.1030 -0.2580 0.0000 C.ar 1 <1> 0.3770 5 C5_____ -2.4108 0.1602 0.0000 C.ar 1 <1> -0.3000 6 C6_____ -3.3953 -0.8134 0.0000 C.ar 1 <1> -0.2780 7 C7_____ 0.7261 -1.5994 0.0000 C.ar 1 <1> -0.0540 8 C8_____ 1.7276 -2.5530 0.0000 C.ar 1 <1> -0.2390 9 C9_____ 3.0531 -2.1727 0.0000 C.ar 1 <1> -0.1290 10 C10____ 3.3720 -0.8209 0.0000 C.ar 1 <1> -0.3290 11 C11____ 2.4154 0.1725 0.0000 C.ar 1 <1> -0.0870 12 C12____ 1.1098 -0.2597 0.0000 C.ar 1 <1> 0.3080 13 O13____ 0.0004 0.5608 0.0000 O.3 1 <1> -0.7410 14 Cl14____ -4.2642 -3.4102 0.0000 Cl 1 <1> 0.1800 15 Cl15____ 5.0616 -0.3652 0.0000 Cl 1 <1> 0.1420 16 Cl16____ -5.0802 -0.3407 0.0000 Cl 1 <1> 0.2330 17 Cl17____ -2.7646 1.8741 0.0000 Cl 1 <1> 0.2540 18 Cl18____ 1.3407 -4.2597 0.0000 Cl 1 <1> 0.1820 19 H19____ -1.4858 -3.6263 0.0000 H 1 <1> 0.2970 20 H20____ 3.8386 -2.9197 0.0000 H 1 <1> 0.2720 21 H21____ 2.6688 1.2264 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF30_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:26 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:26 2003 @MOLECULE PCDF30_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0498 -1.0754 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7334 -1.4905 0.0000 C.ar 1 <1> 0.0060 3 C3_____ 0.7398 -0.5253 0.0000 C.ar 1 <1> -0.0500 4 C4_____ 1.1037 0.8170 0.0000 C.ar 1 <1> 0.3770 5 C5_____ 2.4096 1.2413 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 3.3985 0.2721 0.0000 C.ar 1 <1> -0.2780 7 C7_____ -0.7192 -0.5327 0.0000 C.ar 1 <1> -0.0540 8 C8_____ -1.7163 -1.4909 0.0000 C.ar 1 <1> -0.2390 9 C9_____ -3.0435 -1.1167 0.0000 C.ar 1 <1> -0.1290 10 C10____ -3.3687 0.2336 0.0000 C.ar 1 <1> -0.3290 11 C11____ -2.4166 1.2314 0.0000 C.ar 1 <1> -0.0870 12 C12____ -1.1090 0.8053 0.0000 C.ar 1 <1> 0.3080 13 O13____ -0.0034 1.6307 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2793 -2.3206 0.0000 Cl 1 <1> 0.1800 15 Cl15____ -5.0603 0.6816 0.0000 Cl 1 <1> 0.1420 16 Cl16____ 5.0813 0.7525 0.0000 Cl 1 <1> 0.2330 17 Cl17____ 2.7556 2.9567 0.0000 Cl 1 <1> 0.2540 18 Cl18____ -1.3216 -3.1958 0.0000 Cl 1 <1> 0.1820 19 H19____ 1.5019 -2.5495 0.0000 H 1 <1> 0.2970 20 H20____ -3.8256 -1.8673 0.0000 H 1 <1> 0.2720 21 H21____ -2.6748 2.2842 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF30_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:26 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:27 2003 @MOLECULE PCDF30_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0298 -2.1454 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7134 -2.5605 0.0000 C.ar 1 <1> 0.0060 3 C3_____ 0.7198 -1.5953 0.0000 C.ar 1 <1> -0.0500 4 C4_____ 1.0837 -0.2530 0.0000 C.ar 1 <1> 0.3770 5 C5_____ 2.3896 0.1713 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 3.3785 -0.7979 0.0000 C.ar 1 <1> -0.2780 7 C7_____ -0.7392 -1.6027 0.0000 C.ar 1 <1> -0.0540 8 C8_____ -1.7363 -2.5609 0.0000 C.ar 1 <1> -0.2390 9 C9_____ -3.0635 -2.1867 0.0000 C.ar 1 <1> -0.1290 10 C10____ -3.3887 -0.8364 0.0000 C.ar 1 <1> -0.3290 11 C11____ -2.4366 0.1614 0.0000 C.ar 1 <1> -0.0870 12 C12____ -1.1290 -0.2647 0.0000 C.ar 1 <1> 0.3080 13 O13____ -0.0234 0.5607 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2593 -3.3906 0.0000 Cl 1 <1> 0.1800 15 Cl15____ -5.0803 -0.3884 0.0000 Cl 1 <1> 0.1420 16 Cl16____ 5.0613 -0.3175 0.0000 Cl 1 <1> 0.2330 17 Cl17____ 2.7356 1.8867 0.0000 Cl 1 <1> 0.2540 18 Cl18____ -1.3416 -4.2658 0.0000 Cl 1 <1> 0.1820 19 H19____ 1.4819 -3.6195 0.0000 H 1 <1> 0.2970 20 H20____ -3.8456 -2.9373 0.0000 H 1 <1> 0.2720 21 H21____ -2.6948 1.2142 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF30_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:27 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:27 2003 @MOLECULE PCDF30_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0298 -1.0754 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7134 -1.4905 0.0000 C.ar 1 <1> 0.0060 3 C3_____ 0.7198 -0.5253 0.0000 C.ar 1 <1> -0.0500 4 C4_____ 1.0837 0.8170 0.0000 C.ar 1 <1> 0.3770 5 C5_____ 2.3896 1.2413 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 3.3785 0.2721 0.0000 C.ar 1 <1> -0.2780 7 C7_____ -0.7392 -0.5327 0.0000 C.ar 1 <1> -0.0540 8 C8_____ -1.7363 -1.4909 0.0000 C.ar 1 <1> -0.2390 9 C9_____ -3.0635 -1.1167 0.0000 C.ar 1 <1> -0.1290 10 C10____ -3.3887 0.2336 0.0000 C.ar 1 <1> -0.3290 11 C11____ -2.4366 1.2314 0.0000 C.ar 1 <1> -0.0870 12 C12____ -1.1290 0.8053 0.0000 C.ar 1 <1> 0.3080 13 O13____ -0.0234 1.6307 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2593 -2.3206 0.0000 Cl 1 <1> 0.1800 15 Cl15____ -5.0803 0.6816 0.0000 Cl 1 <1> 0.1420 16 Cl16____ 5.0613 0.7525 0.0000 Cl 1 <1> 0.2330 17 Cl17____ 2.7356 2.9567 0.0000 Cl 1 <1> 0.2540 18 Cl18____ -1.3416 -3.1958 0.0000 Cl 1 <1> 0.1820 19 H19____ 1.4819 -2.5495 0.0000 H 1 <1> 0.2970 20 H20____ -3.8456 -1.8673 0.0000 H 1 <1> 0.2720 21 H21____ -2.6948 2.2842 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF30_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:27 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:27 2003 @MOLECULE PCDF30_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0498 -2.1454 0.0000 C.ar 1 <1> -0.3320 2 C2_____ 1.7334 -2.5605 0.0000 C.ar 1 <1> 0.0060 3 C3_____ 0.7398 -1.5953 0.0000 C.ar 1 <1> -0.0500 4 C4_____ 1.1037 -0.2530 0.0000 C.ar 1 <1> 0.3770 5 C5_____ 2.4096 0.1713 0.0000 C.ar 1 <1> -0.3000 6 C6_____ 3.3985 -0.7979 0.0000 C.ar 1 <1> -0.2780 7 C7_____ -0.7192 -1.6027 0.0000 C.ar 1 <1> -0.0540 8 C8_____ -1.7163 -2.5609 0.0000 C.ar 1 <1> -0.2390 9 C9_____ -3.0435 -2.1867 0.0000 C.ar 1 <1> -0.1290 10 C10____ -3.3687 -0.8364 0.0000 C.ar 1 <1> -0.3290 11 C11____ -2.4166 0.1614 0.0000 C.ar 1 <1> -0.0870 12 C12____ -1.1090 -0.2647 0.0000 C.ar 1 <1> 0.3080 13 O13____ -0.0034 0.5607 0.0000 O.3 1 <1> -0.7410 14 Cl14____ 4.2793 -3.3906 0.0000 Cl 1 <1> 0.1800 15 Cl15____ -5.0603 -0.3884 0.0000 Cl 1 <1> 0.1420 16 Cl16____ 5.0813 -0.3175 0.0000 Cl 1 <1> 0.2330 17 Cl17____ 2.7556 1.8867 0.0000 Cl 1 <1> 0.2540 18 Cl18____ -1.3216 -4.2658 0.0000 Cl 1 <1> 0.1820 19 H19____ 1.5019 -3.6195 0.0000 H 1 <1> 0.2970 20 H20____ -3.8256 -2.9373 0.0000 H 1 <1> 0.2720 21 H21____ -2.6748 1.2142 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 17 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF31_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:27 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:27 2003 @MOLECULE PCDF31_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0505 0.8406 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7237 1.2300 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7304 0.2686 0.0000 C.ar 1 <1> -0.0050 4 C4_____ 1.1053 -1.0709 0.0000 C.ar 1 <1> 0.3940 5 C5_____ 2.4125 -1.4876 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 3.3923 -0.5123 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -0.7307 0.2688 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -1.7237 1.2380 0.0000 C.ar 1 <1> 0.0003 9 C9_____ -3.0437 0.8292 0.0000 C.ar 1 <1> -0.3317 10 C10____ -3.3823 -0.5185 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4084 -1.4996 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1046 -1.0705 0.0000 C.ar 1 <1> 0.2970 13 O13____ 0.0071 -1.8906 0.0000 O.3 1 <1> -0.7390 14 Cl14____ 4.3109 2.0546 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 1.2759 2.9217 0.0000 Cl 1 <1> 0.2410 16 Cl16____ 5.0752 -0.9921 0.0000 Cl 1 <1> 0.2430 17 Cl17____ -4.2752 2.0725 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.7673 -3.2013 0.0000 Cl 1 <1> 0.2690 19 Cl19____ -5.0530 -1.0391 0.0000 Cl 1 <1> 0.1870 20 H20____ -1.4908 2.2967 0.0000 H 1 <1> 0.2940 21 H21____ -2.6624 -2.5534 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF31_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:27 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:27 2003 @MOLECULE PCDF31_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0305 -0.2194 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7037 0.1700 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7104 -0.7914 0.0000 C.ar 1 <1> -0.0050 4 C4_____ 1.0853 -2.1309 0.0000 C.ar 1 <1> 0.3940 5 C5_____ 2.3925 -2.5476 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 3.3723 -1.5723 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -0.7507 -0.7912 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -1.7437 0.1780 0.0000 C.ar 1 <1> 0.0003 9 C9_____ -3.0637 -0.2308 0.0000 C.ar 1 <1> -0.3317 10 C10____ -3.4023 -1.5785 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4284 -2.5596 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1246 -2.1305 0.0000 C.ar 1 <1> 0.2970 13 O13____ -0.0129 -2.9506 0.0000 O.3 1 <1> -0.7390 14 Cl14____ 4.2909 0.9946 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 1.2559 1.8617 0.0000 Cl 1 <1> 0.2410 16 Cl16____ 5.0552 -2.0521 0.0000 Cl 1 <1> 0.2430 17 Cl17____ -4.2952 1.0125 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.7473 -4.2613 0.0000 Cl 1 <1> 0.2690 19 Cl19____ -5.0730 -2.0991 0.0000 Cl 1 <1> 0.1870 20 H20____ -1.5108 1.2367 0.0000 H 1 <1> 0.2940 21 H21____ -2.6824 -3.6134 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF31_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:27 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:27 2003 @MOLECULE PCDF31_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0305 0.8406 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7037 1.2300 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7104 0.2686 0.0000 C.ar 1 <1> -0.0050 4 C4_____ 1.0853 -1.0709 0.0000 C.ar 1 <1> 0.3940 5 C5_____ 2.3925 -1.4876 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 3.3723 -0.5123 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -0.7507 0.2688 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -1.7437 1.2380 0.0000 C.ar 1 <1> 0.0003 9 C9_____ -3.0637 0.8292 0.0000 C.ar 1 <1> -0.3317 10 C10____ -3.4023 -0.5185 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4284 -1.4996 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1246 -1.0705 0.0000 C.ar 1 <1> 0.2970 13 O13____ -0.0129 -1.8906 0.0000 O.3 1 <1> -0.7390 14 Cl14____ 4.2909 2.0546 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 1.2559 2.9217 0.0000 Cl 1 <1> 0.2410 16 Cl16____ 5.0552 -0.9921 0.0000 Cl 1 <1> 0.2430 17 Cl17____ -4.2952 2.0725 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.7473 -3.2013 0.0000 Cl 1 <1> 0.2690 19 Cl19____ -5.0730 -1.0391 0.0000 Cl 1 <1> 0.1870 20 H20____ -1.5108 2.2967 0.0000 H 1 <1> 0.2940 21 H21____ -2.6824 -2.5534 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF31_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:27 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:27 2003 @MOLECULE PCDF31_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0505 -0.2194 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7237 0.1700 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7304 -0.7914 0.0000 C.ar 1 <1> -0.0050 4 C4_____ 1.1053 -2.1309 0.0000 C.ar 1 <1> 0.3940 5 C5_____ 2.4125 -2.5476 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 3.3923 -1.5723 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -0.7307 -0.7912 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -1.7237 0.1780 0.0000 C.ar 1 <1> 0.0003 9 C9_____ -3.0437 -0.2308 0.0000 C.ar 1 <1> -0.3317 10 C10____ -3.3823 -1.5785 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4084 -2.5596 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1046 -2.1305 0.0000 C.ar 1 <1> 0.2970 13 O13____ 0.0071 -2.9506 0.0000 O.3 1 <1> -0.7390 14 Cl14____ 4.3109 0.9946 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 1.2759 1.8617 0.0000 Cl 1 <1> 0.2410 16 Cl16____ 5.0752 -2.0521 0.0000 Cl 1 <1> 0.2430 17 Cl17____ -4.2752 1.0125 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.7673 -4.2613 0.0000 Cl 1 <1> 0.2690 19 Cl19____ -5.0530 -2.0991 0.0000 Cl 1 <1> 0.1870 20 H20____ -1.4908 1.2367 0.0000 H 1 <1> 0.2940 21 H21____ -2.6624 -3.6134 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF31_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:27 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:27 2003 @MOLECULE PCDF31_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0480 0.8421 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7210 1.2309 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -0.7282 0.2690 0.0000 C.ar 1 <1> -0.0050 4 C4_____ -1.1037 -1.0703 0.0000 C.ar 1 <1> 0.3940 5 C5_____ -2.4112 -1.4864 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.3904 -0.5106 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7330 0.2684 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.7265 1.2371 0.0000 C.ar 1 <1> 0.0003 9 C9_____ 3.0462 0.8276 0.0000 C.ar 1 <1> -0.3317 10 C10____ 3.3841 -0.5202 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.4098 -1.5008 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.1061 -1.0711 0.0000 C.ar 1 <1> 0.2970 13 O13____ -0.0060 -1.8906 0.0000 O.3 1 <1> -0.7390 14 Cl14____ -4.3078 2.0568 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -1.2724 2.9224 0.0000 Cl 1 <1> 0.2410 16 Cl16____ -5.0736 -0.9896 0.0000 Cl 1 <1> 0.2430 17 Cl17____ 4.2784 2.0703 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -2.7668 -3.1999 0.0000 Cl 1 <1> 0.2690 19 Cl19____ 5.0546 -1.0417 0.0000 Cl 1 <1> 0.1870 20 H20____ 1.4941 2.2959 0.0000 H 1 <1> 0.2940 21 H21____ 2.6632 -2.5547 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF31_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:27 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:27 2003 @MOLECULE PCDF31_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0680 -0.2179 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7410 0.1709 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -0.7482 -0.7910 0.0000 C.ar 1 <1> -0.0050 4 C4_____ -1.1237 -2.1303 0.0000 C.ar 1 <1> 0.3940 5 C5_____ -2.4312 -2.5464 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.4104 -1.5706 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7130 -0.7916 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.7065 0.1771 0.0000 C.ar 1 <1> 0.0003 9 C9_____ 3.0262 -0.2324 0.0000 C.ar 1 <1> -0.3317 10 C10____ 3.3641 -1.5802 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.3898 -2.5608 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.0861 -2.1311 0.0000 C.ar 1 <1> 0.2970 13 O13____ -0.0260 -2.9506 0.0000 O.3 1 <1> -0.7390 14 Cl14____ -4.3278 0.9968 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -1.2924 1.8624 0.0000 Cl 1 <1> 0.2410 16 Cl16____ -5.0936 -2.0496 0.0000 Cl 1 <1> 0.2430 17 Cl17____ 4.2584 1.0103 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -2.7868 -4.2599 0.0000 Cl 1 <1> 0.2690 19 Cl19____ 5.0346 -2.1017 0.0000 Cl 1 <1> 0.1870 20 H20____ 1.4741 1.2359 0.0000 H 1 <1> 0.2940 21 H21____ 2.6432 -3.6147 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF31_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:27 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:27 2003 @MOLECULE PCDF31_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0680 0.8421 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7410 1.2309 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -0.7482 0.2690 0.0000 C.ar 1 <1> -0.0050 4 C4_____ -1.1237 -1.0703 0.0000 C.ar 1 <1> 0.3940 5 C5_____ -2.4312 -1.4864 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.4104 -0.5106 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7130 0.2684 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.7065 1.2371 0.0000 C.ar 1 <1> 0.0003 9 C9_____ 3.0262 0.8276 0.0000 C.ar 1 <1> -0.3317 10 C10____ 3.3641 -0.5202 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.3898 -1.5008 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.0861 -1.0711 0.0000 C.ar 1 <1> 0.2970 13 O13____ -0.0260 -1.8906 0.0000 O.3 1 <1> -0.7390 14 Cl14____ -4.3278 2.0568 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -1.2924 2.9224 0.0000 Cl 1 <1> 0.2410 16 Cl16____ -5.0936 -0.9896 0.0000 Cl 1 <1> 0.2430 17 Cl17____ 4.2584 2.0703 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -2.7868 -3.1999 0.0000 Cl 1 <1> 0.2690 19 Cl19____ 5.0346 -1.0417 0.0000 Cl 1 <1> 0.1870 20 H20____ 1.4741 2.2959 0.0000 H 1 <1> 0.2940 21 H21____ 2.6432 -2.5547 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF31_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:27 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:27 2003 @MOLECULE PCDF31_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0480 -0.2179 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7210 0.1709 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -0.7282 -0.7910 0.0000 C.ar 1 <1> -0.0050 4 C4_____ -1.1037 -2.1303 0.0000 C.ar 1 <1> 0.3940 5 C5_____ -2.4112 -2.5464 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.3904 -1.5706 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7330 -0.7916 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.7265 0.1771 0.0000 C.ar 1 <1> 0.0003 9 C9_____ 3.0462 -0.2324 0.0000 C.ar 1 <1> -0.3317 10 C10____ 3.3841 -1.5802 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.4098 -2.5608 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.1061 -2.1311 0.0000 C.ar 1 <1> 0.2970 13 O13____ -0.0060 -2.9506 0.0000 O.3 1 <1> -0.7390 14 Cl14____ -4.3078 0.9968 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -1.2724 1.8624 0.0000 Cl 1 <1> 0.2410 16 Cl16____ -5.0736 -2.0496 0.0000 Cl 1 <1> 0.2430 17 Cl17____ 4.2784 1.0103 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -2.7668 -4.2599 0.0000 Cl 1 <1> 0.2690 19 Cl19____ 5.0546 -2.1017 0.0000 Cl 1 <1> 0.1870 20 H20____ 1.4941 1.2359 0.0000 H 1 <1> 0.2940 21 H21____ 2.6632 -3.6147 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF31_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:27 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:27 2003 @MOLECULE PCDF31_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0495 -1.0969 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7232 -1.4878 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -0.7288 -0.5274 0.0000 C.ar 1 <1> -0.0050 4 C4_____ -1.1023 0.8124 0.0000 C.ar 1 <1> 0.3940 5 C5_____ -2.4090 1.2306 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.3898 0.2564 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7323 -0.5292 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.7243 -1.4995 0.0000 C.ar 1 <1> 0.0003 9 C9_____ 3.0447 -1.0920 0.0000 C.ar 1 <1> -0.3317 10 C10____ 3.3847 0.2553 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.4120 1.2374 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.1076 0.8097 0.0000 C.ar 1 <1> 0.2970 13 O13____ -0.0032 1.6310 0.0000 O.3 1 <1> -0.7390 14 Cl14____ -4.3112 -2.3096 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -1.2772 -3.1800 0.0000 Cl 1 <1> 0.2410 16 Cl16____ -5.0722 0.7380 0.0000 Cl 1 <1> 0.2430 17 Cl17____ 4.2749 -2.3367 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -2.7619 2.9447 0.0000 Cl 1 <1> 0.2690 19 Cl19____ 5.0561 0.7741 0.0000 Cl 1 <1> 0.1870 20 H20____ 1.4902 -2.5579 0.0000 H 1 <1> 0.2940 21 H21____ 2.6670 2.2909 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF31_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:27 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:27 2003 @MOLECULE PCDF31_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0695 -2.1669 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7432 -2.5578 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -0.7488 -1.5974 0.0000 C.ar 1 <1> -0.0050 4 C4_____ -1.1223 -0.2576 0.0000 C.ar 1 <1> 0.3940 5 C5_____ -2.4290 0.1606 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.4098 -0.8136 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7123 -1.5992 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.7043 -2.5695 0.0000 C.ar 1 <1> 0.0003 9 C9_____ 3.0247 -2.1620 0.0000 C.ar 1 <1> -0.3317 10 C10____ 3.3647 -0.8147 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.3920 0.1674 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.0876 -0.2603 0.0000 C.ar 1 <1> 0.2970 13 O13____ -0.0232 0.5610 0.0000 O.3 1 <1> -0.7390 14 Cl14____ -4.3312 -3.3796 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -1.2972 -4.2500 0.0000 Cl 1 <1> 0.2410 16 Cl16____ -5.0922 -0.3320 0.0000 Cl 1 <1> 0.2430 17 Cl17____ 4.2549 -3.4067 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -2.7819 1.8747 0.0000 Cl 1 <1> 0.2690 19 Cl19____ 5.0361 -0.2959 0.0000 Cl 1 <1> 0.1870 20 H20____ 1.4702 -3.6279 0.0000 H 1 <1> 0.2940 21 H21____ 2.6470 1.2209 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF31_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:27 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:28 2003 @MOLECULE PCDF31_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0695 -1.0969 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7432 -1.4878 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -0.7488 -0.5274 0.0000 C.ar 1 <1> -0.0050 4 C4_____ -1.1223 0.8124 0.0000 C.ar 1 <1> 0.3940 5 C5_____ -2.4290 1.2306 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.4098 0.2564 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7123 -0.5292 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.7043 -1.4995 0.0000 C.ar 1 <1> 0.0003 9 C9_____ 3.0247 -1.0920 0.0000 C.ar 1 <1> -0.3317 10 C10____ 3.3647 0.2553 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.3920 1.2374 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.0876 0.8097 0.0000 C.ar 1 <1> 0.2970 13 O13____ -0.0232 1.6310 0.0000 O.3 1 <1> -0.7390 14 Cl14____ -4.3312 -2.3096 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -1.2972 -3.1800 0.0000 Cl 1 <1> 0.2410 16 Cl16____ -5.0922 0.7380 0.0000 Cl 1 <1> 0.2430 17 Cl17____ 4.2549 -2.3367 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -2.7819 2.9447 0.0000 Cl 1 <1> 0.2690 19 Cl19____ 5.0361 0.7741 0.0000 Cl 1 <1> 0.1870 20 H20____ 1.4702 -2.5579 0.0000 H 1 <1> 0.2940 21 H21____ 2.6470 2.2909 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF31_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:28 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:28 2003 @MOLECULE PCDF31_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0495 -2.1669 0.0000 C.ar 1 <1> -0.3010 2 C2_____ -1.7232 -2.5578 0.0000 C.ar 1 <1> -0.2020 3 C3_____ -0.7288 -1.5974 0.0000 C.ar 1 <1> -0.0050 4 C4_____ -1.1023 -0.2576 0.0000 C.ar 1 <1> 0.3940 5 C5_____ -2.4090 0.1606 0.0000 C.ar 1 <1> -0.2950 6 C6_____ -3.3898 -0.8136 0.0000 C.ar 1 <1> -0.2810 7 C7_____ 0.7323 -1.5992 0.0000 C.ar 1 <1> -0.0810 8 C8_____ 1.7243 -2.5695 0.0000 C.ar 1 <1> 0.0003 9 C9_____ 3.0447 -2.1620 0.0000 C.ar 1 <1> -0.3317 10 C10____ 3.3847 -0.8147 0.0000 C.ar 1 <1> -0.2990 11 C11____ 2.4120 0.1674 0.0000 C.ar 1 <1> -0.0920 12 C12____ 1.1076 -0.2603 0.0000 C.ar 1 <1> 0.2970 13 O13____ -0.0032 0.5610 0.0000 O.3 1 <1> -0.7390 14 Cl14____ -4.3112 -3.3796 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -1.2772 -4.2500 0.0000 Cl 1 <1> 0.2410 16 Cl16____ -5.0722 -0.3320 0.0000 Cl 1 <1> 0.2430 17 Cl17____ 4.2749 -3.4067 0.0000 Cl 1 <1> 0.1780 18 Cl18____ -2.7619 1.8747 0.0000 Cl 1 <1> 0.2690 19 Cl19____ 5.0561 -0.2959 0.0000 Cl 1 <1> 0.1870 20 H20____ 1.4902 -3.6279 0.0000 H 1 <1> 0.2940 21 H21____ 2.6670 1.2209 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF31_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:28 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:28 2003 @MOLECULE PCDF31_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0511 -1.0985 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7245 -1.4886 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7306 -0.5278 0.0000 C.ar 1 <1> -0.0050 4 C4_____ 1.1048 0.8119 0.0000 C.ar 1 <1> 0.3940 5 C5_____ 2.4117 1.2294 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 3.3920 0.2546 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -0.7305 -0.5288 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -1.7229 -1.4986 0.0000 C.ar 1 <1> 0.0003 9 C9_____ -3.0432 -1.0905 0.0000 C.ar 1 <1> -0.3317 10 C10____ -3.3825 0.2570 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4092 1.2386 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1051 0.8103 0.0000 C.ar 1 <1> 0.2970 13 O13____ 0.0061 1.6310 0.0000 O.3 1 <1> -0.7390 14 Cl14____ 4.3122 -2.3118 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 1.2777 -3.1806 0.0000 Cl 1 <1> 0.2410 16 Cl16____ 5.0747 0.7354 0.0000 Cl 1 <1> 0.2430 17 Cl17____ -4.2740 -2.3345 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.7655 2.9433 0.0000 Cl 1 <1> 0.2690 19 Cl19____ -5.0536 0.7767 0.0000 Cl 1 <1> 0.1870 20 H20____ -1.4894 -2.5571 0.0000 H 1 <1> 0.2940 21 H21____ -2.6638 2.2923 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF31_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:28 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:28 2003 @MOLECULE PCDF31_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0311 -2.1685 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7045 -2.5586 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7106 -1.5978 0.0000 C.ar 1 <1> -0.0050 4 C4_____ 1.0848 -0.2581 0.0000 C.ar 1 <1> 0.3940 5 C5_____ 2.3917 0.1594 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 3.3720 -0.8154 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -0.7505 -1.5988 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -1.7429 -2.5686 0.0000 C.ar 1 <1> 0.0003 9 C9_____ -3.0632 -2.1605 0.0000 C.ar 1 <1> -0.3317 10 C10____ -3.4025 -0.8130 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4292 0.1686 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1251 -0.2597 0.0000 C.ar 1 <1> 0.2970 13 O13____ -0.0139 0.5610 0.0000 O.3 1 <1> -0.7390 14 Cl14____ 4.2922 -3.3818 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 1.2577 -4.2506 0.0000 Cl 1 <1> 0.2410 16 Cl16____ 5.0547 -0.3346 0.0000 Cl 1 <1> 0.2430 17 Cl17____ -4.2940 -3.4045 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.7455 1.8733 0.0000 Cl 1 <1> 0.2690 19 Cl19____ -5.0736 -0.2933 0.0000 Cl 1 <1> 0.1870 20 H20____ -1.5094 -3.6271 0.0000 H 1 <1> 0.2940 21 H21____ -2.6838 1.2223 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF31_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:28 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:28 2003 @MOLECULE PCDF31_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0311 -1.0985 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7045 -1.4886 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7106 -0.5278 0.0000 C.ar 1 <1> -0.0050 4 C4_____ 1.0848 0.8119 0.0000 C.ar 1 <1> 0.3940 5 C5_____ 2.3917 1.2294 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 3.3720 0.2546 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -0.7505 -0.5288 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -1.7429 -1.4986 0.0000 C.ar 1 <1> 0.0003 9 C9_____ -3.0632 -1.0905 0.0000 C.ar 1 <1> -0.3317 10 C10____ -3.4025 0.2570 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4292 1.2386 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1251 0.8103 0.0000 C.ar 1 <1> 0.2970 13 O13____ -0.0139 1.6310 0.0000 O.3 1 <1> -0.7390 14 Cl14____ 4.2922 -2.3118 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 1.2577 -3.1806 0.0000 Cl 1 <1> 0.2410 16 Cl16____ 5.0547 0.7354 0.0000 Cl 1 <1> 0.2430 17 Cl17____ -4.2940 -2.3345 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.7455 2.9433 0.0000 Cl 1 <1> 0.2690 19 Cl19____ -5.0736 0.7767 0.0000 Cl 1 <1> 0.1870 20 H20____ -1.5094 -2.5571 0.0000 H 1 <1> 0.2940 21 H21____ -2.6838 2.2923 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF31_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:28 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:28 2003 @MOLECULE PCDF31_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0511 -2.1685 0.0000 C.ar 1 <1> -0.3010 2 C2_____ 1.7245 -2.5586 0.0000 C.ar 1 <1> -0.2020 3 C3_____ 0.7306 -1.5978 0.0000 C.ar 1 <1> -0.0050 4 C4_____ 1.1048 -0.2581 0.0000 C.ar 1 <1> 0.3940 5 C5_____ 2.4117 0.1594 0.0000 C.ar 1 <1> -0.2950 6 C6_____ 3.3920 -0.8154 0.0000 C.ar 1 <1> -0.2810 7 C7_____ -0.7305 -1.5988 0.0000 C.ar 1 <1> -0.0810 8 C8_____ -1.7229 -2.5686 0.0000 C.ar 1 <1> 0.0003 9 C9_____ -3.0432 -2.1605 0.0000 C.ar 1 <1> -0.3317 10 C10____ -3.3825 -0.8130 0.0000 C.ar 1 <1> -0.2990 11 C11____ -2.4092 0.1686 0.0000 C.ar 1 <1> -0.0920 12 C12____ -1.1051 -0.2597 0.0000 C.ar 1 <1> 0.2970 13 O13____ 0.0061 0.5610 0.0000 O.3 1 <1> -0.7390 14 Cl14____ 4.3122 -3.3818 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 1.2777 -4.2506 0.0000 Cl 1 <1> 0.2410 16 Cl16____ 5.0747 -0.3346 0.0000 Cl 1 <1> 0.2430 17 Cl17____ -4.2740 -3.4045 0.0000 Cl 1 <1> 0.1780 18 Cl18____ 2.7655 1.8733 0.0000 Cl 1 <1> 0.2690 19 Cl19____ -5.0536 -0.2933 0.0000 Cl 1 <1> 0.1870 20 H20____ -1.4894 -3.6271 0.0000 H 1 <1> 0.2940 21 H21____ -2.6638 1.2223 0.0000 H 1 <1> 0.2880 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF32_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:28 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:28 2003 @MOLECULE PCDF32_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0520 0.8421 0.0000 C.ar 1 <1> -0.3020 2 C2_____ 1.7230 1.2291 0.0000 C.ar 1 <1> -0.2040 3 C3_____ 0.7280 0.2672 0.0000 C.ar 1 <1> -0.0330 4 C4_____ 1.1057 -1.0709 0.0000 C.ar 1 <1> 0.3150 5 C5_____ 2.4100 -1.4955 0.0000 C.ar 1 <1> -0.0810 6 C6_____ 3.3783 -0.5120 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7330 0.2695 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -1.7242 1.2380 0.0000 C.ar 1 <1> 0.0070 9 C9_____ -3.0420 0.8277 0.0000 C.ar 1 <1> -0.3320 10 C10____ -3.3962 -0.5184 0.0000 C.ar 1 <1> -0.2780 11 C11____ -2.4111 -1.4910 0.0000 C.ar 1 <1> -0.3000 12 C12____ -1.1038 -1.0710 0.0000 C.ar 1 <1> 0.3750 13 O13____ -0.0007 -1.8909 0.0000 O.3 1 <1> -0.7380 14 Cl14____ 4.3188 2.0494 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 1.2760 2.9210 0.0000 Cl 1 <1> 0.2330 16 Cl16____ 5.0475 -1.0378 0.0000 Cl 1 <1> 0.1950 17 Cl17____ -4.2666 2.0778 0.0000 Cl 1 <1> 0.1840 18 Cl18____ -2.7626 -3.2054 0.0000 Cl 1 <1> 0.2580 19 Cl19____ -5.0808 -0.9924 0.0000 Cl 1 <1> 0.2370 20 H20____ -1.4909 2.2966 0.0000 H 1 <1> 0.2980 21 H21____ 2.6679 -2.5484 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF32_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:28 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:28 2003 @MOLECULE PCDF32_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0320 -0.2179 0.0000 C.ar 1 <1> -0.3020 2 C2_____ 1.7030 0.1691 0.0000 C.ar 1 <1> -0.2040 3 C3_____ 0.7080 -0.7927 0.0000 C.ar 1 <1> -0.0330 4 C4_____ 1.0857 -2.1309 0.0000 C.ar 1 <1> 0.3150 5 C5_____ 2.3900 -2.5555 0.0000 C.ar 1 <1> -0.0810 6 C6_____ 3.3583 -1.5720 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7530 -0.7905 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -1.7442 0.1780 0.0000 C.ar 1 <1> 0.0070 9 C9_____ -3.0620 -0.2323 0.0000 C.ar 1 <1> -0.3320 10 C10____ -3.4162 -1.5784 0.0000 C.ar 1 <1> -0.2780 11 C11____ -2.4311 -2.5510 0.0000 C.ar 1 <1> -0.3000 12 C12____ -1.1238 -2.1310 0.0000 C.ar 1 <1> 0.3750 13 O13____ -0.0207 -2.9509 0.0000 O.3 1 <1> -0.7380 14 Cl14____ 4.2988 0.9894 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 1.2560 1.8610 0.0000 Cl 1 <1> 0.2330 16 Cl16____ 5.0275 -2.0978 0.0000 Cl 1 <1> 0.1950 17 Cl17____ -4.2866 1.0178 0.0000 Cl 1 <1> 0.1840 18 Cl18____ -2.7826 -4.2654 0.0000 Cl 1 <1> 0.2580 19 Cl19____ -5.1008 -2.0524 0.0000 Cl 1 <1> 0.2370 20 H20____ -1.5109 1.2366 0.0000 H 1 <1> 0.2980 21 H21____ 2.6479 -3.6084 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF32_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:28 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:28 2003 @MOLECULE PCDF32_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0320 0.8421 0.0000 C.ar 1 <1> -0.3020 2 C2_____ 1.7030 1.2291 0.0000 C.ar 1 <1> -0.2040 3 C3_____ 0.7080 0.2672 0.0000 C.ar 1 <1> -0.0330 4 C4_____ 1.0857 -1.0709 0.0000 C.ar 1 <1> 0.3150 5 C5_____ 2.3900 -1.4955 0.0000 C.ar 1 <1> -0.0810 6 C6_____ 3.3583 -0.5120 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7530 0.2695 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -1.7442 1.2380 0.0000 C.ar 1 <1> 0.0070 9 C9_____ -3.0620 0.8277 0.0000 C.ar 1 <1> -0.3320 10 C10____ -3.4162 -0.5184 0.0000 C.ar 1 <1> -0.2780 11 C11____ -2.4311 -1.4910 0.0000 C.ar 1 <1> -0.3000 12 C12____ -1.1238 -1.0710 0.0000 C.ar 1 <1> 0.3750 13 O13____ -0.0207 -1.8909 0.0000 O.3 1 <1> -0.7380 14 Cl14____ 4.2988 2.0494 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 1.2560 2.9210 0.0000 Cl 1 <1> 0.2330 16 Cl16____ 5.0275 -1.0378 0.0000 Cl 1 <1> 0.1950 17 Cl17____ -4.2866 2.0778 0.0000 Cl 1 <1> 0.1840 18 Cl18____ -2.7826 -3.2054 0.0000 Cl 1 <1> 0.2580 19 Cl19____ -5.1008 -0.9924 0.0000 Cl 1 <1> 0.2370 20 H20____ -1.5109 2.2966 0.0000 H 1 <1> 0.2980 21 H21____ 2.6479 -2.5484 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF32_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:28 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:28 2003 @MOLECULE PCDF32_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0520 -0.2179 0.0000 C.ar 1 <1> -0.3020 2 C2_____ 1.7230 0.1691 0.0000 C.ar 1 <1> -0.2040 3 C3_____ 0.7280 -0.7927 0.0000 C.ar 1 <1> -0.0330 4 C4_____ 1.1057 -2.1309 0.0000 C.ar 1 <1> 0.3150 5 C5_____ 2.4100 -2.5555 0.0000 C.ar 1 <1> -0.0810 6 C6_____ 3.3783 -1.5720 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7330 -0.7905 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -1.7242 0.1780 0.0000 C.ar 1 <1> 0.0070 9 C9_____ -3.0420 -0.2323 0.0000 C.ar 1 <1> -0.3320 10 C10____ -3.3962 -1.5784 0.0000 C.ar 1 <1> -0.2780 11 C11____ -2.4111 -2.5510 0.0000 C.ar 1 <1> -0.3000 12 C12____ -1.1038 -2.1310 0.0000 C.ar 1 <1> 0.3750 13 O13____ -0.0007 -2.9509 0.0000 O.3 1 <1> -0.7380 14 Cl14____ 4.3188 0.9894 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 1.2760 1.8610 0.0000 Cl 1 <1> 0.2330 16 Cl16____ 5.0475 -2.0978 0.0000 Cl 1 <1> 0.1950 17 Cl17____ -4.2666 1.0178 0.0000 Cl 1 <1> 0.1840 18 Cl18____ -2.7626 -4.2654 0.0000 Cl 1 <1> 0.2580 19 Cl19____ -5.0808 -2.0524 0.0000 Cl 1 <1> 0.2370 20 H20____ -1.4909 1.2366 0.0000 H 1 <1> 0.2980 21 H21____ 2.6679 -3.6084 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF32_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:28 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:28 2003 @MOLECULE PCDF32_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0504 0.8505 0.0000 C.ar 1 <1> -0.3020 2 C2_____ -1.7204 1.2338 0.0000 C.ar 1 <1> -0.2040 3 C3_____ -0.7280 0.2693 0.0000 C.ar 1 <1> -0.0330 4 C4_____ -1.1094 -1.0679 0.0000 C.ar 1 <1> 0.3150 5 C5_____ -2.4149 -1.4889 0.0000 C.ar 1 <1> -0.0810 6 C6_____ -3.3805 -0.5027 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7330 0.2675 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7268 1.2333 0.0000 C.ar 1 <1> 0.0070 9 C9_____ 3.0435 0.8193 0.0000 C.ar 1 <1> -0.3320 10 C10____ 3.3940 -0.5278 0.0000 C.ar 1 <1> -0.2780 11 C11____ 2.4062 -1.4977 0.0000 C.ar 1 <1> -0.3000 12 C12____ 1.1001 -1.0741 0.0000 C.ar 1 <1> 0.3750 13 O13____ -0.0052 -1.8909 0.0000 O.3 1 <1> -0.7380 14 Cl14____ -4.3140 2.0613 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2687 2.9245 0.0000 Cl 1 <1> 0.2330 16 Cl16____ -5.0511 -1.0240 0.0000 Cl 1 <1> 0.1950 17 Cl17____ 4.2716 2.0661 0.0000 Cl 1 <1> 0.1840 18 Cl18____ 2.7530 -3.2130 0.0000 Cl 1 <1> 0.2580 19 Cl19____ 5.0773 -1.0064 0.0000 Cl 1 <1> 0.2370 20 H20____ 1.4965 2.2925 0.0000 H 1 <1> 0.2980 21 H21____ -2.6757 -2.5410 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF32_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:28 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:28 2003 @MOLECULE PCDF32_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0704 -0.2095 0.0000 C.ar 1 <1> -0.3020 2 C2_____ -1.7404 0.1738 0.0000 C.ar 1 <1> -0.2040 3 C3_____ -0.7480 -0.7907 0.0000 C.ar 1 <1> -0.0330 4 C4_____ -1.1294 -2.1279 0.0000 C.ar 1 <1> 0.3150 5 C5_____ -2.4349 -2.5489 0.0000 C.ar 1 <1> -0.0810 6 C6_____ -3.4005 -1.5627 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7130 -0.7925 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7068 0.1733 0.0000 C.ar 1 <1> 0.0070 9 C9_____ 3.0235 -0.2407 0.0000 C.ar 1 <1> -0.3320 10 C10____ 3.3740 -1.5878 0.0000 C.ar 1 <1> -0.2780 11 C11____ 2.3862 -2.5577 0.0000 C.ar 1 <1> -0.3000 12 C12____ 1.0801 -2.1341 0.0000 C.ar 1 <1> 0.3750 13 O13____ -0.0252 -2.9509 0.0000 O.3 1 <1> -0.7380 14 Cl14____ -4.3340 1.0013 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2887 1.8645 0.0000 Cl 1 <1> 0.2330 16 Cl16____ -5.0711 -2.0840 0.0000 Cl 1 <1> 0.1950 17 Cl17____ 4.2516 1.0061 0.0000 Cl 1 <1> 0.1840 18 Cl18____ 2.7330 -4.2730 0.0000 Cl 1 <1> 0.2580 19 Cl19____ 5.0573 -2.0664 0.0000 Cl 1 <1> 0.2370 20 H20____ 1.4765 1.2325 0.0000 H 1 <1> 0.2980 21 H21____ -2.6957 -3.6010 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF32_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:28 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:28 2003 @MOLECULE PCDF32_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0704 0.8505 0.0000 C.ar 1 <1> -0.3020 2 C2_____ -1.7404 1.2338 0.0000 C.ar 1 <1> -0.2040 3 C3_____ -0.7480 0.2693 0.0000 C.ar 1 <1> -0.0330 4 C4_____ -1.1294 -1.0679 0.0000 C.ar 1 <1> 0.3150 5 C5_____ -2.4349 -1.4889 0.0000 C.ar 1 <1> -0.0810 6 C6_____ -3.4005 -0.5027 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7130 0.2675 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7068 1.2333 0.0000 C.ar 1 <1> 0.0070 9 C9_____ 3.0235 0.8193 0.0000 C.ar 1 <1> -0.3320 10 C10____ 3.3740 -0.5278 0.0000 C.ar 1 <1> -0.2780 11 C11____ 2.3862 -1.4977 0.0000 C.ar 1 <1> -0.3000 12 C12____ 1.0801 -1.0741 0.0000 C.ar 1 <1> 0.3750 13 O13____ -0.0252 -1.8909 0.0000 O.3 1 <1> -0.7380 14 Cl14____ -4.3340 2.0613 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2887 2.9245 0.0000 Cl 1 <1> 0.2330 16 Cl16____ -5.0711 -1.0240 0.0000 Cl 1 <1> 0.1950 17 Cl17____ 4.2516 2.0661 0.0000 Cl 1 <1> 0.1840 18 Cl18____ 2.7330 -3.2130 0.0000 Cl 1 <1> 0.2580 19 Cl19____ 5.0573 -1.0064 0.0000 Cl 1 <1> 0.2370 20 H20____ 1.4765 2.2925 0.0000 H 1 <1> 0.2980 21 H21____ -2.6957 -2.5410 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF32_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:28 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:28 2003 @MOLECULE PCDF32_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0504 -0.2095 0.0000 C.ar 1 <1> -0.3020 2 C2_____ -1.7204 0.1738 0.0000 C.ar 1 <1> -0.2040 3 C3_____ -0.7280 -0.7907 0.0000 C.ar 1 <1> -0.0330 4 C4_____ -1.1094 -2.1279 0.0000 C.ar 1 <1> 0.3150 5 C5_____ -2.4149 -2.5489 0.0000 C.ar 1 <1> -0.0810 6 C6_____ -3.3805 -1.5627 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7330 -0.7925 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7268 0.1733 0.0000 C.ar 1 <1> 0.0070 9 C9_____ 3.0435 -0.2407 0.0000 C.ar 1 <1> -0.3320 10 C10____ 3.3940 -1.5878 0.0000 C.ar 1 <1> -0.2780 11 C11____ 2.4062 -2.5577 0.0000 C.ar 1 <1> -0.3000 12 C12____ 1.1001 -2.1341 0.0000 C.ar 1 <1> 0.3750 13 O13____ -0.0052 -2.9509 0.0000 O.3 1 <1> -0.7380 14 Cl14____ -4.3140 1.0013 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2687 1.8645 0.0000 Cl 1 <1> 0.2330 16 Cl16____ -5.0511 -2.0840 0.0000 Cl 1 <1> 0.1950 17 Cl17____ 4.2716 1.0061 0.0000 Cl 1 <1> 0.1840 18 Cl18____ 2.7530 -4.2730 0.0000 Cl 1 <1> 0.2580 19 Cl19____ 5.0773 -2.0664 0.0000 Cl 1 <1> 0.2370 20 H20____ 1.4965 1.2325 0.0000 H 1 <1> 0.2980 21 H21____ -2.6757 -3.6010 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF32_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:29 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:29 2003 @MOLECULE PCDF32_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0534 -1.1008 0.0000 C.ar 1 <1> -0.3020 2 C2_____ -1.7246 -1.4882 0.0000 C.ar 1 <1> -0.2040 3 C3_____ -0.7292 -0.5267 0.0000 C.ar 1 <1> -0.0330 4 C4_____ -1.1065 0.8116 0.0000 C.ar 1 <1> 0.3150 5 C5_____ -2.4107 1.2366 0.0000 C.ar 1 <1> -0.0810 6 C6_____ -3.3793 0.2535 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7318 -0.5295 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7226 -1.4983 0.0000 C.ar 1 <1> 0.0070 9 C9_____ 3.0406 -1.0884 0.0000 C.ar 1 <1> -0.3320 10 C10____ 3.3952 0.2576 0.0000 C.ar 1 <1> -0.2780 11 C11____ 2.4104 1.2305 0.0000 C.ar 1 <1> -0.3000 12 C12____ 1.1030 0.8110 0.0000 C.ar 1 <1> 0.3750 13 O13____ 0.0002 1.6312 0.0000 O.3 1 <1> -0.7380 14 Cl14____ -4.3207 -2.3077 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2781 -3.1803 0.0000 Cl 1 <1> 0.2330 16 Cl16____ -5.0483 0.7798 0.0000 Cl 1 <1> 0.1950 17 Cl17____ 4.2648 -2.3389 0.0000 Cl 1 <1> 0.1840 18 Cl18____ 2.7625 2.9448 0.0000 Cl 1 <1> 0.2580 19 Cl19____ 5.0799 0.7310 0.0000 Cl 1 <1> 0.2370 20 H20____ 1.4890 -2.5568 0.0000 H 1 <1> 0.2980 21 H21____ -2.6682 2.2896 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF32_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:29 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:29 2003 @MOLECULE PCDF32_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0734 -2.1708 0.0000 C.ar 1 <1> -0.3020 2 C2_____ -1.7446 -2.5582 0.0000 C.ar 1 <1> -0.2040 3 C3_____ -0.7492 -1.5967 0.0000 C.ar 1 <1> -0.0330 4 C4_____ -1.1265 -0.2584 0.0000 C.ar 1 <1> 0.3150 5 C5_____ -2.4307 0.1666 0.0000 C.ar 1 <1> -0.0810 6 C6_____ -3.3993 -0.8165 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7118 -1.5995 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7026 -2.5683 0.0000 C.ar 1 <1> 0.0070 9 C9_____ 3.0206 -2.1584 0.0000 C.ar 1 <1> -0.3320 10 C10____ 3.3752 -0.8124 0.0000 C.ar 1 <1> -0.2780 11 C11____ 2.3904 0.1605 0.0000 C.ar 1 <1> -0.3000 12 C12____ 1.0830 -0.2590 0.0000 C.ar 1 <1> 0.3750 13 O13____ -0.0198 0.5612 0.0000 O.3 1 <1> -0.7380 14 Cl14____ -4.3407 -3.3777 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2981 -4.2503 0.0000 Cl 1 <1> 0.2330 16 Cl16____ -5.0683 -0.2902 0.0000 Cl 1 <1> 0.1950 17 Cl17____ 4.2448 -3.4089 0.0000 Cl 1 <1> 0.1840 18 Cl18____ 2.7425 1.8748 0.0000 Cl 1 <1> 0.2580 19 Cl19____ 5.0599 -0.3390 0.0000 Cl 1 <1> 0.2370 20 H20____ 1.4690 -3.6268 0.0000 H 1 <1> 0.2980 21 H21____ -2.6882 1.2196 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF32_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:29 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:29 2003 @MOLECULE PCDF32_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0734 -1.1008 0.0000 C.ar 1 <1> -0.3020 2 C2_____ -1.7446 -1.4882 0.0000 C.ar 1 <1> -0.2040 3 C3_____ -0.7492 -0.5267 0.0000 C.ar 1 <1> -0.0330 4 C4_____ -1.1265 0.8116 0.0000 C.ar 1 <1> 0.3150 5 C5_____ -2.4307 1.2366 0.0000 C.ar 1 <1> -0.0810 6 C6_____ -3.3993 0.2535 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7118 -0.5295 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7026 -1.4983 0.0000 C.ar 1 <1> 0.0070 9 C9_____ 3.0206 -1.0884 0.0000 C.ar 1 <1> -0.3320 10 C10____ 3.3752 0.2576 0.0000 C.ar 1 <1> -0.2780 11 C11____ 2.3904 1.2305 0.0000 C.ar 1 <1> -0.3000 12 C12____ 1.0830 0.8110 0.0000 C.ar 1 <1> 0.3750 13 O13____ -0.0198 1.6312 0.0000 O.3 1 <1> -0.7380 14 Cl14____ -4.3407 -2.3077 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2981 -3.1803 0.0000 Cl 1 <1> 0.2330 16 Cl16____ -5.0683 0.7798 0.0000 Cl 1 <1> 0.1950 17 Cl17____ 4.2448 -2.3389 0.0000 Cl 1 <1> 0.1840 18 Cl18____ 2.7425 2.9448 0.0000 Cl 1 <1> 0.2580 19 Cl19____ 5.0599 0.7310 0.0000 Cl 1 <1> 0.2370 20 H20____ 1.4690 -2.5568 0.0000 H 1 <1> 0.2980 21 H21____ -2.6882 2.2896 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF32_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:29 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:29 2003 @MOLECULE PCDF32_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0534 -2.1708 0.0000 C.ar 1 <1> -0.3020 2 C2_____ -1.7246 -2.5582 0.0000 C.ar 1 <1> -0.2040 3 C3_____ -0.7292 -1.5967 0.0000 C.ar 1 <1> -0.0330 4 C4_____ -1.1065 -0.2584 0.0000 C.ar 1 <1> 0.3150 5 C5_____ -2.4107 0.1666 0.0000 C.ar 1 <1> -0.0810 6 C6_____ -3.3793 -0.8165 0.0000 C.ar 1 <1> -0.3030 7 C7_____ 0.7318 -1.5995 0.0000 C.ar 1 <1> -0.0560 8 C8_____ 1.7226 -2.5683 0.0000 C.ar 1 <1> 0.0070 9 C9_____ 3.0406 -2.1584 0.0000 C.ar 1 <1> -0.3320 10 C10____ 3.3952 -0.8124 0.0000 C.ar 1 <1> -0.2780 11 C11____ 2.4104 0.1605 0.0000 C.ar 1 <1> -0.3000 12 C12____ 1.1030 -0.2590 0.0000 C.ar 1 <1> 0.3750 13 O13____ 0.0002 0.5612 0.0000 O.3 1 <1> -0.7380 14 Cl14____ -4.3207 -3.3777 0.0000 Cl 1 <1> 0.2320 15 Cl15____ -1.2781 -4.2503 0.0000 Cl 1 <1> 0.2330 16 Cl16____ -5.0483 -0.2902 0.0000 Cl 1 <1> 0.1950 17 Cl17____ 4.2648 -3.4089 0.0000 Cl 1 <1> 0.1840 18 Cl18____ 2.7625 1.8748 0.0000 Cl 1 <1> 0.2580 19 Cl19____ 5.0799 -0.3390 0.0000 Cl 1 <1> 0.2370 20 H20____ 1.4890 -3.6268 0.0000 H 1 <1> 0.2980 21 H21____ -2.6682 1.2196 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF32_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:29 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:29 2003 @MOLECULE PCDF32_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0496 -1.1092 0.0000 C.ar 1 <1> -0.3020 2 C2_____ 1.7198 -1.4930 0.0000 C.ar 1 <1> -0.2040 3 C3_____ 0.7270 -0.5287 0.0000 C.ar 1 <1> -0.0330 4 C4_____ 1.1079 0.8085 0.0000 C.ar 1 <1> 0.3150 5 C5_____ 2.4133 1.2300 0.0000 C.ar 1 <1> -0.0810 6 C6_____ 3.3792 0.2442 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7340 -0.5274 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -1.7275 -1.4936 0.0000 C.ar 1 <1> 0.0070 9 C9_____ -3.0443 -1.0801 0.0000 C.ar 1 <1> -0.3320 10 C10____ -3.3952 0.2669 0.0000 C.ar 1 <1> -0.2780 11 C11____ -2.4078 1.2372 0.0000 C.ar 1 <1> -0.3000 12 C12____ -1.1015 0.8140 0.0000 C.ar 1 <1> 0.3750 13 O13____ 0.0035 1.6312 0.0000 O.3 1 <1> -0.7380 14 Cl14____ 4.3136 -2.3195 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 1.2686 -3.1838 0.0000 Cl 1 <1> 0.2330 16 Cl16____ 5.0496 0.7660 0.0000 Cl 1 <1> 0.1950 17 Cl17____ -4.2720 -2.3272 0.0000 Cl 1 <1> 0.1840 18 Cl18____ -2.7551 2.9523 0.0000 Cl 1 <1> 0.2580 19 Cl19____ -5.0787 0.7450 0.0000 Cl 1 <1> 0.2370 20 H20____ -1.4968 -2.5527 0.0000 H 1 <1> 0.2980 21 H21____ 2.6737 2.2822 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF32_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:29 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:29 2003 @MOLECULE PCDF32_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0296 -2.1792 0.0000 C.ar 1 <1> -0.3020 2 C2_____ 1.6998 -2.5630 0.0000 C.ar 1 <1> -0.2040 3 C3_____ 0.7070 -1.5987 0.0000 C.ar 1 <1> -0.0330 4 C4_____ 1.0879 -0.2615 0.0000 C.ar 1 <1> 0.3150 5 C5_____ 2.3933 0.1600 0.0000 C.ar 1 <1> -0.0810 6 C6_____ 3.3592 -0.8258 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7540 -1.5974 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -1.7475 -2.5636 0.0000 C.ar 1 <1> 0.0070 9 C9_____ -3.0643 -2.1501 0.0000 C.ar 1 <1> -0.3320 10 C10____ -3.4152 -0.8031 0.0000 C.ar 1 <1> -0.2780 11 C11____ -2.4278 0.1672 0.0000 C.ar 1 <1> -0.3000 12 C12____ -1.1215 -0.2560 0.0000 C.ar 1 <1> 0.3750 13 O13____ -0.0165 0.5612 0.0000 O.3 1 <1> -0.7380 14 Cl14____ 4.2936 -3.3895 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 1.2486 -4.2538 0.0000 Cl 1 <1> 0.2330 16 Cl16____ 5.0296 -0.3040 0.0000 Cl 1 <1> 0.1950 17 Cl17____ -4.2920 -3.3972 0.0000 Cl 1 <1> 0.1840 18 Cl18____ -2.7751 1.8823 0.0000 Cl 1 <1> 0.2580 19 Cl19____ -5.0987 -0.3250 0.0000 Cl 1 <1> 0.2370 20 H20____ -1.5168 -3.6227 0.0000 H 1 <1> 0.2980 21 H21____ 2.6537 1.2122 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF32_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:29 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:29 2003 @MOLECULE PCDF32_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0296 -1.1092 0.0000 C.ar 1 <1> -0.3020 2 C2_____ 1.6998 -1.4930 0.0000 C.ar 1 <1> -0.2040 3 C3_____ 0.7070 -0.5287 0.0000 C.ar 1 <1> -0.0330 4 C4_____ 1.0879 0.8085 0.0000 C.ar 1 <1> 0.3150 5 C5_____ 2.3933 1.2300 0.0000 C.ar 1 <1> -0.0810 6 C6_____ 3.3592 0.2442 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7540 -0.5274 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -1.7475 -1.4936 0.0000 C.ar 1 <1> 0.0070 9 C9_____ -3.0643 -1.0801 0.0000 C.ar 1 <1> -0.3320 10 C10____ -3.4152 0.2669 0.0000 C.ar 1 <1> -0.2780 11 C11____ -2.4278 1.2372 0.0000 C.ar 1 <1> -0.3000 12 C12____ -1.1215 0.8140 0.0000 C.ar 1 <1> 0.3750 13 O13____ -0.0165 1.6312 0.0000 O.3 1 <1> -0.7380 14 Cl14____ 4.2936 -2.3195 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 1.2486 -3.1838 0.0000 Cl 1 <1> 0.2330 16 Cl16____ 5.0296 0.7660 0.0000 Cl 1 <1> 0.1950 17 Cl17____ -4.2920 -2.3272 0.0000 Cl 1 <1> 0.1840 18 Cl18____ -2.7751 2.9523 0.0000 Cl 1 <1> 0.2580 19 Cl19____ -5.0987 0.7450 0.0000 Cl 1 <1> 0.2370 20 H20____ -1.5168 -2.5527 0.0000 H 1 <1> 0.2980 21 H21____ 2.6537 2.2822 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF32_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:29 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:29 2003 @MOLECULE PCDF32_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0496 -2.1792 0.0000 C.ar 1 <1> -0.3020 2 C2_____ 1.7198 -2.5630 0.0000 C.ar 1 <1> -0.2040 3 C3_____ 0.7270 -1.5987 0.0000 C.ar 1 <1> -0.0330 4 C4_____ 1.1079 -0.2615 0.0000 C.ar 1 <1> 0.3150 5 C5_____ 2.4133 0.1600 0.0000 C.ar 1 <1> -0.0810 6 C6_____ 3.3792 -0.8258 0.0000 C.ar 1 <1> -0.3030 7 C7_____ -0.7340 -1.5974 0.0000 C.ar 1 <1> -0.0560 8 C8_____ -1.7275 -2.5636 0.0000 C.ar 1 <1> 0.0070 9 C9_____ -3.0443 -2.1501 0.0000 C.ar 1 <1> -0.3320 10 C10____ -3.3952 -0.8031 0.0000 C.ar 1 <1> -0.2780 11 C11____ -2.4078 0.1672 0.0000 C.ar 1 <1> -0.3000 12 C12____ -1.1015 -0.2560 0.0000 C.ar 1 <1> 0.3750 13 O13____ 0.0035 0.5612 0.0000 O.3 1 <1> -0.7380 14 Cl14____ 4.3136 -3.3895 0.0000 Cl 1 <1> 0.2320 15 Cl15____ 1.2686 -4.2538 0.0000 Cl 1 <1> 0.2330 16 Cl16____ 5.0496 -0.3040 0.0000 Cl 1 <1> 0.1950 17 Cl17____ -4.2720 -3.3972 0.0000 Cl 1 <1> 0.1840 18 Cl18____ -2.7551 1.8823 0.0000 Cl 1 <1> 0.2580 19 Cl19____ -5.0787 -0.3250 0.0000 Cl 1 <1> 0.2370 20 H20____ -1.4968 -3.6227 0.0000 H 1 <1> 0.2980 21 H21____ 2.6737 1.2122 0.0000 H 1 <1> 0.2930 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 21 1 12 6 16 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 17 1 19 10 11 ar 20 10 19 1 21 11 12 ar 22 11 18 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF33_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:29 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:29 2003 @MOLECULE PCDF33_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0410 0.8268 0.0000 C.ar 1 <1> -0.3340 2 C2_____ 1.7210 1.2270 0.0000 C.ar 1 <1> -0.1990 3 C3_____ 0.7314 0.2564 0.0000 C.ar 1 <1> -0.0230 4 C4_____ 1.1025 -1.0861 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.4129 -1.4934 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3874 -0.5199 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7300 0.2584 0.0000 C.ar 1 <1> -0.0700 8 C8_____ -1.7189 1.2294 0.0000 C.ar 1 <1> 0.0050 9 C9_____ -3.0371 0.8215 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3939 -0.5246 0.0000 C.ar 1 <1> -0.2790 11 C11____ -2.4112 -1.4993 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1032 -1.0805 0.0000 C.ar 1 <1> 0.3790 13 O13____ -0.0014 -1.9017 0.0000 O.3 1 <1> -0.7250 14 Cl14____ 1.2803 2.9206 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 4.3479 1.9906 0.0000 Cl 1 <1> 0.1900 16 Cl16____ 2.8375 -3.1911 0.0000 Cl 1 <1> 0.2300 17 Cl17____ -2.7658 -3.2130 0.0000 Cl 1 <1> 0.2640 18 Cl18____ -5.0795 -0.9948 0.0000 Cl 1 <1> 0.2370 19 Cl19____ -4.2597 2.0736 0.0000 Cl 1 <1> 0.1840 20 H20____ 4.4342 -0.8014 0.0000 H 1 <1> 0.2780 21 H21____ -1.4835 2.2876 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF33_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:29 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:29 2003 @MOLECULE PCDF33_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0210 -0.2332 0.0000 C.ar 1 <1> -0.3340 2 C2_____ 1.7010 0.1670 0.0000 C.ar 1 <1> -0.1990 3 C3_____ 0.7114 -0.8036 0.0000 C.ar 1 <1> -0.0230 4 C4_____ 1.0825 -2.1461 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.3929 -2.5534 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3674 -1.5799 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7500 -0.8016 0.0000 C.ar 1 <1> -0.0700 8 C8_____ -1.7389 0.1694 0.0000 C.ar 1 <1> 0.0050 9 C9_____ -3.0571 -0.2385 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4139 -1.5846 0.0000 C.ar 1 <1> -0.2790 11 C11____ -2.4312 -2.5593 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1232 -2.1405 0.0000 C.ar 1 <1> 0.3790 13 O13____ -0.0214 -2.9617 0.0000 O.3 1 <1> -0.7250 14 Cl14____ 1.2603 1.8606 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 4.3279 0.9306 0.0000 Cl 1 <1> 0.1900 16 Cl16____ 2.8175 -4.2511 0.0000 Cl 1 <1> 0.2300 17 Cl17____ -2.7858 -4.2730 0.0000 Cl 1 <1> 0.2640 18 Cl18____ -5.0995 -2.0548 0.0000 Cl 1 <1> 0.2370 19 Cl19____ -4.2797 1.0136 0.0000 Cl 1 <1> 0.1840 20 H20____ 4.4142 -1.8614 0.0000 H 1 <1> 0.2780 21 H21____ -1.5035 1.2276 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF33_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:29 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:29 2003 @MOLECULE PCDF33_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0210 0.8268 0.0000 C.ar 1 <1> -0.3340 2 C2_____ 1.7010 1.2270 0.0000 C.ar 1 <1> -0.1990 3 C3_____ 0.7114 0.2564 0.0000 C.ar 1 <1> -0.0230 4 C4_____ 1.0825 -1.0861 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.3929 -1.4934 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3674 -0.5199 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7500 0.2584 0.0000 C.ar 1 <1> -0.0700 8 C8_____ -1.7389 1.2294 0.0000 C.ar 1 <1> 0.0050 9 C9_____ -3.0571 0.8215 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4139 -0.5246 0.0000 C.ar 1 <1> -0.2790 11 C11____ -2.4312 -1.4993 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1232 -1.0805 0.0000 C.ar 1 <1> 0.3790 13 O13____ -0.0214 -1.9017 0.0000 O.3 1 <1> -0.7250 14 Cl14____ 1.2603 2.9206 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 4.3279 1.9906 0.0000 Cl 1 <1> 0.1900 16 Cl16____ 2.8175 -3.1911 0.0000 Cl 1 <1> 0.2300 17 Cl17____ -2.7858 -3.2130 0.0000 Cl 1 <1> 0.2640 18 Cl18____ -5.0995 -0.9948 0.0000 Cl 1 <1> 0.2370 19 Cl19____ -4.2797 2.0736 0.0000 Cl 1 <1> 0.1840 20 H20____ 4.4142 -0.8014 0.0000 H 1 <1> 0.2780 21 H21____ -1.5035 2.2876 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF33_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:29 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:29 2003 @MOLECULE PCDF33_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0410 -0.2332 0.0000 C.ar 1 <1> -0.3340 2 C2_____ 1.7210 0.1670 0.0000 C.ar 1 <1> -0.1990 3 C3_____ 0.7314 -0.8036 0.0000 C.ar 1 <1> -0.0230 4 C4_____ 1.1025 -2.1461 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.4129 -2.5534 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3874 -1.5799 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7300 -0.8016 0.0000 C.ar 1 <1> -0.0700 8 C8_____ -1.7189 0.1694 0.0000 C.ar 1 <1> 0.0050 9 C9_____ -3.0371 -0.2385 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3939 -1.5846 0.0000 C.ar 1 <1> -0.2790 11 C11____ -2.4112 -2.5593 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1032 -2.1405 0.0000 C.ar 1 <1> 0.3790 13 O13____ -0.0014 -2.9617 0.0000 O.3 1 <1> -0.7250 14 Cl14____ 1.2803 1.8606 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 4.3479 0.9306 0.0000 Cl 1 <1> 0.1900 16 Cl16____ 2.8375 -4.2511 0.0000 Cl 1 <1> 0.2300 17 Cl17____ -2.7658 -4.2730 0.0000 Cl 1 <1> 0.2640 18 Cl18____ -5.0795 -2.0548 0.0000 Cl 1 <1> 0.2370 19 Cl19____ -4.2597 1.0136 0.0000 Cl 1 <1> 0.1840 20 H20____ 4.4342 -1.8614 0.0000 H 1 <1> 0.2780 21 H21____ -1.4835 1.2276 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF33_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:29 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:30 2003 @MOLECULE PCDF33_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0389 0.8272 0.0000 C.ar 1 <1> -0.3340 2 C2_____ -1.7189 1.2272 0.0000 C.ar 1 <1> -0.1990 3 C3_____ -0.7295 0.2565 0.0000 C.ar 1 <1> -0.0230 4 C4_____ -1.1007 -1.0859 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4112 -1.4931 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -3.3856 -0.5194 0.0000 C.ar 1 <1> -0.1000 7 C7_____ 0.7320 0.2583 0.0000 C.ar 1 <1> -0.0700 8 C8_____ 1.7210 1.2292 0.0000 C.ar 1 <1> 0.0050 9 C9_____ 3.0391 0.8211 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3957 -0.5251 0.0000 C.ar 1 <1> -0.2790 11 C11____ 2.4129 -1.4996 0.0000 C.ar 1 <1> -0.2980 12 C12____ 1.1050 -1.0807 0.0000 C.ar 1 <1> 0.3790 13 O13____ 0.0030 -1.9017 0.0000 O.3 1 <1> -0.7250 14 Cl14____ -1.2780 2.9208 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -4.3457 1.9911 0.0000 Cl 1 <1> 0.1900 16 Cl16____ -2.8360 -3.1908 0.0000 Cl 1 <1> 0.2300 17 Cl17____ 2.7673 -3.2134 0.0000 Cl 1 <1> 0.2640 18 Cl18____ 5.0813 -0.9955 0.0000 Cl 1 <1> 0.2370 19 Cl19____ 4.2619 2.0730 0.0000 Cl 1 <1> 0.1840 20 H20____ -4.4324 -0.8008 0.0000 H 1 <1> 0.2780 21 H21____ 1.4857 2.2873 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF33_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:30 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:30 2003 @MOLECULE PCDF33_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8389 -0.2328 0.0000 C.ar 1 <1> -0.3340 2 C2_____ -2.5189 0.1672 0.0000 C.ar 1 <1> -0.1990 3 C3_____ -1.5295 -0.8035 0.0000 C.ar 1 <1> -0.0230 4 C4_____ -1.9007 -2.1459 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -3.2112 -2.5531 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -4.1856 -1.5794 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.0680 -0.8017 0.0000 C.ar 1 <1> -0.0700 8 C8_____ 0.9210 0.1692 0.0000 C.ar 1 <1> 0.0050 9 C9_____ 2.2391 -0.2389 0.0000 C.ar 1 <1> -0.3310 10 C10____ 2.5957 -1.5851 0.0000 C.ar 1 <1> -0.2790 11 C11____ 1.6129 -2.5596 0.0000 C.ar 1 <1> -0.2980 12 C12____ 0.3050 -2.1407 0.0000 C.ar 1 <1> 0.3790 13 O13____ -0.7970 -2.9617 0.0000 O.3 1 <1> -0.7250 14 Cl14____ -2.0780 1.8608 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -5.1457 0.9312 0.0000 Cl 1 <1> 0.1900 16 Cl16____ -3.6360 -4.2508 0.0000 Cl 1 <1> 0.2300 17 Cl17____ 1.9672 -4.2734 0.0000 Cl 1 <1> 0.2640 18 Cl18____ 4.2813 -2.0555 0.0000 Cl 1 <1> 0.2370 19 Cl19____ 3.4619 1.0130 0.0000 Cl 1 <1> 0.1840 20 H20____ -5.2324 -1.8608 0.0000 H 1 <1> 0.2780 21 H21____ 0.6857 1.2273 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF33_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:30 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:30 2003 @MOLECULE PCDF33_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8389 0.8272 0.0000 C.ar 1 <1> -0.3340 2 C2_____ -2.5189 1.2272 0.0000 C.ar 1 <1> -0.1990 3 C3_____ -1.5295 0.2565 0.0000 C.ar 1 <1> -0.0230 4 C4_____ -1.9007 -1.0859 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -3.2112 -1.4931 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -4.1856 -0.5194 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.0680 0.2583 0.0000 C.ar 1 <1> -0.0700 8 C8_____ 0.9210 1.2292 0.0000 C.ar 1 <1> 0.0050 9 C9_____ 2.2391 0.8211 0.0000 C.ar 1 <1> -0.3310 10 C10____ 2.5957 -0.5251 0.0000 C.ar 1 <1> -0.2790 11 C11____ 1.6129 -1.4996 0.0000 C.ar 1 <1> -0.2980 12 C12____ 0.3050 -1.0807 0.0000 C.ar 1 <1> 0.3790 13 O13____ -0.7970 -1.9017 0.0000 O.3 1 <1> -0.7250 14 Cl14____ -2.0780 2.9208 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -5.1457 1.9911 0.0000 Cl 1 <1> 0.1900 16 Cl16____ -3.6360 -3.1908 0.0000 Cl 1 <1> 0.2300 17 Cl17____ 1.9672 -3.2134 0.0000 Cl 1 <1> 0.2640 18 Cl18____ 4.2813 -0.9955 0.0000 Cl 1 <1> 0.2370 19 Cl19____ 3.4619 2.0730 0.0000 Cl 1 <1> 0.1840 20 H20____ -5.2324 -0.8008 0.0000 H 1 <1> 0.2780 21 H21____ 0.6857 2.2873 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF33_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:30 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:30 2003 @MOLECULE PCDF33_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0389 -0.2328 0.0000 C.ar 1 <1> -0.3340 2 C2_____ -1.7189 0.1672 0.0000 C.ar 1 <1> -0.1990 3 C3_____ -0.7295 -0.8035 0.0000 C.ar 1 <1> -0.0230 4 C4_____ -1.1007 -2.1459 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4112 -2.5531 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -3.3856 -1.5794 0.0000 C.ar 1 <1> -0.1000 7 C7_____ 0.7320 -0.8017 0.0000 C.ar 1 <1> -0.0700 8 C8_____ 1.7210 0.1692 0.0000 C.ar 1 <1> 0.0050 9 C9_____ 3.0391 -0.2389 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3957 -1.5851 0.0000 C.ar 1 <1> -0.2790 11 C11____ 2.4129 -2.5596 0.0000 C.ar 1 <1> -0.2980 12 C12____ 1.1050 -2.1407 0.0000 C.ar 1 <1> 0.3790 13 O13____ 0.0030 -2.9617 0.0000 O.3 1 <1> -0.7250 14 Cl14____ -1.2780 1.8608 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -4.3457 0.9312 0.0000 Cl 1 <1> 0.1900 16 Cl16____ -2.8360 -4.2508 0.0000 Cl 1 <1> 0.2300 17 Cl17____ 2.7673 -4.2734 0.0000 Cl 1 <1> 0.2640 18 Cl18____ 5.0813 -2.0555 0.0000 Cl 1 <1> 0.2370 19 Cl19____ 4.2619 1.0130 0.0000 Cl 1 <1> 0.1840 20 H20____ -4.4324 -1.8608 0.0000 H 1 <1> 0.2780 21 H21____ 1.4857 1.2273 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF33_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:30 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:30 2003 @MOLECULE PCDF33_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0395 -1.0936 0.0000 C.ar 1 <1> -0.3340 2 C2_____ -1.7197 -1.4944 0.0000 C.ar 1 <1> -0.1990 3 C3_____ -0.7297 -0.5242 0.0000 C.ar 1 <1> -0.0230 4 C4_____ -1.1002 0.8184 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4104 1.2264 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -3.3853 0.2532 0.0000 C.ar 1 <1> -0.1000 7 C7_____ 0.7317 -0.5269 0.0000 C.ar 1 <1> -0.0700 8 C8_____ 1.7202 -1.4984 0.0000 C.ar 1 <1> 0.0050 9 C9_____ 3.0386 -1.0910 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3959 0.2549 0.0000 C.ar 1 <1> -0.2790 11 C11____ 2.4137 1.2301 0.0000 C.ar 1 <1> -0.2980 12 C12____ 1.1056 0.8119 0.0000 C.ar 1 <1> 0.3790 13 O13____ 0.0041 1.6335 0.0000 O.3 1 <1> -0.7250 14 Cl14____ -1.2797 -3.1882 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -4.3470 -2.2568 0.0000 Cl 1 <1> 0.1900 16 Cl16____ -2.8342 2.9243 0.0000 Cl 1 <1> 0.2300 17 Cl17____ 2.7691 2.9436 0.0000 Cl 1 <1> 0.2640 18 Cl18____ 5.0818 0.7244 0.0000 Cl 1 <1> 0.2370 19 Cl19____ 4.2606 -2.3437 0.0000 Cl 1 <1> 0.1840 20 H20____ -4.4320 0.5352 0.0000 H 1 <1> 0.2780 21 H21____ 1.4843 -2.5564 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF33_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:30 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:30 2003 @MOLECULE PCDF33_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8395 -2.1636 0.0000 C.ar 1 <1> -0.3340 2 C2_____ -2.5197 -2.5644 0.0000 C.ar 1 <1> -0.1990 3 C3_____ -1.5297 -1.5942 0.0000 C.ar 1 <1> -0.0230 4 C4_____ -1.9002 -0.2516 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -3.2104 0.1563 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -4.1853 -0.8168 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.0683 -1.5969 0.0000 C.ar 1 <1> -0.0700 8 C8_____ 0.9202 -2.5684 0.0000 C.ar 1 <1> 0.0050 9 C9_____ 2.2386 -2.1610 0.0000 C.ar 1 <1> -0.3310 10 C10____ 2.5959 -0.8151 0.0000 C.ar 1 <1> -0.2790 11 C11____ 1.6137 0.1601 0.0000 C.ar 1 <1> -0.2980 12 C12____ 0.3056 -0.2581 0.0000 C.ar 1 <1> 0.3790 13 O13____ -0.7959 0.5635 0.0000 O.3 1 <1> -0.7250 14 Cl14____ -2.0797 -4.2582 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -5.1470 -3.3268 0.0000 Cl 1 <1> 0.1900 16 Cl16____ -3.6342 1.8543 0.0000 Cl 1 <1> 0.2300 17 Cl17____ 1.9691 1.8736 0.0000 Cl 1 <1> 0.2640 18 Cl18____ 4.2818 -0.3456 0.0000 Cl 1 <1> 0.2370 19 Cl19____ 3.4606 -3.4137 0.0000 Cl 1 <1> 0.1840 20 H20____ -5.2320 -0.5348 0.0000 H 1 <1> 0.2780 21 H21____ 0.6843 -3.6264 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF33_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:30 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:30 2003 @MOLECULE PCDF33_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.8395 -1.0936 0.0000 C.ar 1 <1> -0.3340 2 C2_____ -2.5197 -1.4944 0.0000 C.ar 1 <1> -0.1990 3 C3_____ -1.5297 -0.5242 0.0000 C.ar 1 <1> -0.0230 4 C4_____ -1.9002 0.8184 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -3.2104 1.2264 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -4.1853 0.2532 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.0683 -0.5269 0.0000 C.ar 1 <1> -0.0700 8 C8_____ 0.9202 -1.4984 0.0000 C.ar 1 <1> 0.0050 9 C9_____ 2.2386 -1.0910 0.0000 C.ar 1 <1> -0.3310 10 C10____ 2.5959 0.2549 0.0000 C.ar 1 <1> -0.2790 11 C11____ 1.6137 1.2301 0.0000 C.ar 1 <1> -0.2980 12 C12____ 0.3056 0.8119 0.0000 C.ar 1 <1> 0.3790 13 O13____ -0.7959 1.6335 0.0000 O.3 1 <1> -0.7250 14 Cl14____ -2.0797 -3.1882 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -5.1470 -2.2568 0.0000 Cl 1 <1> 0.1900 16 Cl16____ -3.6342 2.9243 0.0000 Cl 1 <1> 0.2300 17 Cl17____ 1.9691 2.9436 0.0000 Cl 1 <1> 0.2640 18 Cl18____ 4.2818 0.7244 0.0000 Cl 1 <1> 0.2370 19 Cl19____ 3.4606 -2.3437 0.0000 Cl 1 <1> 0.1840 20 H20____ -5.2320 0.5352 0.0000 H 1 <1> 0.2780 21 H21____ 0.6843 -2.5564 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF33_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:30 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:30 2003 @MOLECULE PCDF33_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0395 -2.1636 0.0000 C.ar 1 <1> -0.3340 2 C2_____ -1.7197 -2.5644 0.0000 C.ar 1 <1> -0.1990 3 C3_____ -0.7297 -1.5942 0.0000 C.ar 1 <1> -0.0230 4 C4_____ -1.1002 -0.2516 0.0000 C.ar 1 <1> 0.3870 5 C5_____ -2.4104 0.1563 0.0000 C.ar 1 <1> -0.3280 6 C6_____ -3.3853 -0.8168 0.0000 C.ar 1 <1> -0.1000 7 C7_____ 0.7317 -1.5969 0.0000 C.ar 1 <1> -0.0700 8 C8_____ 1.7202 -2.5684 0.0000 C.ar 1 <1> 0.0050 9 C9_____ 3.0386 -2.1610 0.0000 C.ar 1 <1> -0.3310 10 C10____ 3.3959 -0.8151 0.0000 C.ar 1 <1> -0.2790 11 C11____ 2.4137 0.1601 0.0000 C.ar 1 <1> -0.2980 12 C12____ 1.1056 -0.2581 0.0000 C.ar 1 <1> 0.3790 13 O13____ 0.0041 0.5635 0.0000 O.3 1 <1> -0.7250 14 Cl14____ -1.2797 -4.2582 0.0000 Cl 1 <1> 0.2360 15 Cl15____ -4.3470 -3.3268 0.0000 Cl 1 <1> 0.1900 16 Cl16____ -2.8342 1.8543 0.0000 Cl 1 <1> 0.2300 17 Cl17____ 2.7691 1.8736 0.0000 Cl 1 <1> 0.2640 18 Cl18____ 5.0818 -0.3456 0.0000 Cl 1 <1> 0.2370 19 Cl19____ 4.2606 -3.4137 0.0000 Cl 1 <1> 0.1840 20 H20____ -4.4320 -0.5348 0.0000 H 1 <1> 0.2780 21 H21____ 1.4843 -3.6264 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF33_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:30 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:30 2003 @MOLECULE PCDF33_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0413 -1.0940 0.0000 C.ar 1 <1> -0.3340 2 C2_____ 1.7215 -1.4946 0.0000 C.ar 1 <1> -0.1990 3 C3_____ 0.7316 -0.5243 0.0000 C.ar 1 <1> -0.0230 4 C4_____ 1.1022 0.8183 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.4125 1.2260 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3873 0.2528 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7299 -0.5268 0.0000 C.ar 1 <1> -0.0700 8 C8_____ -1.7185 -1.4981 0.0000 C.ar 1 <1> 0.0050 9 C9_____ -3.0368 -1.0906 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3940 0.2554 0.0000 C.ar 1 <1> -0.2790 11 C11____ -2.4116 1.2304 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1035 0.8120 0.0000 C.ar 1 <1> 0.3790 13 O13____ -0.0019 1.6335 0.0000 O.3 1 <1> -0.7250 14 Cl14____ 1.2812 -3.1883 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 4.3486 -2.2574 0.0000 Cl 1 <1> 0.1900 16 Cl16____ 2.8365 2.9239 0.0000 Cl 1 <1> 0.2300 17 Cl17____ -2.7667 2.9440 0.0000 Cl 1 <1> 0.2640 18 Cl18____ -5.0798 0.7251 0.0000 Cl 1 <1> 0.2370 19 Cl19____ -4.2590 -2.3431 0.0000 Cl 1 <1> 0.1840 20 H20____ 4.4340 0.5346 0.0000 H 1 <1> 0.2780 21 H21____ -1.4827 -2.5562 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF33_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:30 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:30 2003 @MOLECULE PCDF33_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0213 -2.1640 0.0000 C.ar 1 <1> -0.3340 2 C2_____ 1.7015 -2.5646 0.0000 C.ar 1 <1> -0.1990 3 C3_____ 0.7116 -1.5943 0.0000 C.ar 1 <1> -0.0230 4 C4_____ 1.0822 -0.2517 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.3925 0.1560 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3673 -0.8172 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7499 -1.5968 0.0000 C.ar 1 <1> -0.0700 8 C8_____ -1.7385 -2.5681 0.0000 C.ar 1 <1> 0.0050 9 C9_____ -3.0568 -2.1606 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4140 -0.8146 0.0000 C.ar 1 <1> -0.2790 11 C11____ -2.4316 0.1604 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1235 -0.2580 0.0000 C.ar 1 <1> 0.3790 13 O13____ -0.0219 0.5635 0.0000 O.3 1 <1> -0.7250 14 Cl14____ 1.2612 -4.2583 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 4.3286 -3.3274 0.0000 Cl 1 <1> 0.1900 16 Cl16____ 2.8165 1.8539 0.0000 Cl 1 <1> 0.2300 17 Cl17____ -2.7867 1.8740 0.0000 Cl 1 <1> 0.2640 18 Cl18____ -5.0998 -0.3449 0.0000 Cl 1 <1> 0.2370 19 Cl19____ -4.2790 -3.4131 0.0000 Cl 1 <1> 0.1840 20 H20____ 4.4140 -0.5354 0.0000 H 1 <1> 0.2780 21 H21____ -1.5027 -3.6262 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF33_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:30 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:30 2003 @MOLECULE PCDF33_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0213 -1.0940 0.0000 C.ar 1 <1> -0.3340 2 C2_____ 1.7015 -1.4946 0.0000 C.ar 1 <1> -0.1990 3 C3_____ 0.7116 -0.5243 0.0000 C.ar 1 <1> -0.0230 4 C4_____ 1.0822 0.8183 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.3925 1.2260 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3673 0.2528 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7499 -0.5268 0.0000 C.ar 1 <1> -0.0700 8 C8_____ -1.7385 -1.4981 0.0000 C.ar 1 <1> 0.0050 9 C9_____ -3.0568 -1.0906 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.4140 0.2554 0.0000 C.ar 1 <1> -0.2790 11 C11____ -2.4316 1.2304 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1235 0.8120 0.0000 C.ar 1 <1> 0.3790 13 O13____ -0.0219 1.6335 0.0000 O.3 1 <1> -0.7250 14 Cl14____ 1.2612 -3.1883 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 4.3286 -2.2574 0.0000 Cl 1 <1> 0.1900 16 Cl16____ 2.8165 2.9239 0.0000 Cl 1 <1> 0.2300 17 Cl17____ -2.7867 2.9440 0.0000 Cl 1 <1> 0.2640 18 Cl18____ -5.0998 0.7251 0.0000 Cl 1 <1> 0.2370 19 Cl19____ -4.2790 -2.3431 0.0000 Cl 1 <1> 0.1840 20 H20____ 4.4140 0.5346 0.0000 H 1 <1> 0.2780 21 H21____ -1.5027 -2.5562 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF33_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:30 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:30 2003 @MOLECULE PCDF33_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0413 -2.1640 0.0000 C.ar 1 <1> -0.3340 2 C2_____ 1.7215 -2.5646 0.0000 C.ar 1 <1> -0.1990 3 C3_____ 0.7316 -1.5943 0.0000 C.ar 1 <1> -0.0230 4 C4_____ 1.1022 -0.2517 0.0000 C.ar 1 <1> 0.3870 5 C5_____ 2.4125 0.1560 0.0000 C.ar 1 <1> -0.3280 6 C6_____ 3.3873 -0.8172 0.0000 C.ar 1 <1> -0.1000 7 C7_____ -0.7299 -1.5968 0.0000 C.ar 1 <1> -0.0700 8 C8_____ -1.7185 -2.5681 0.0000 C.ar 1 <1> 0.0050 9 C9_____ -3.0368 -2.1606 0.0000 C.ar 1 <1> -0.3310 10 C10____ -3.3940 -0.8146 0.0000 C.ar 1 <1> -0.2790 11 C11____ -2.4116 0.1604 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1035 -0.2580 0.0000 C.ar 1 <1> 0.3790 13 O13____ -0.0019 0.5635 0.0000 O.3 1 <1> -0.7250 14 Cl14____ 1.2812 -4.2583 0.0000 Cl 1 <1> 0.2360 15 Cl15____ 4.3486 -3.3274 0.0000 Cl 1 <1> 0.1900 16 Cl16____ 2.8365 1.8539 0.0000 Cl 1 <1> 0.2300 17 Cl17____ -2.7667 1.8740 0.0000 Cl 1 <1> 0.2640 18 Cl18____ -5.0798 -0.3449 0.0000 Cl 1 <1> 0.2370 19 Cl19____ -4.2590 -3.4131 0.0000 Cl 1 <1> 0.1840 20 H20____ 4.4340 -0.5354 0.0000 H 1 <1> 0.2780 21 H21____ -1.4827 -3.6262 0.0000 H 1 <1> 0.2980 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 20 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 21 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 12 ar 22 11 17 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF34_A # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:30 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:30 2003 @MOLECULE PCDF34_A 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0288 0.8305 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.7076 1.2287 0.0000 C.ar 1 <1> -0.0050 3 C3_____ 0.7291 0.2504 0.0000 C.ar 1 <1> -0.0740 4 C4_____ 1.1038 -1.0869 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 2.4147 -1.4968 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 3.3913 -0.5144 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7291 0.2504 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7076 1.2287 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0288 0.8305 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.3913 -0.5144 0.0000 C.ar 1 <1> -0.2800 11 C11____ -2.4147 -1.4968 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1038 -1.0869 0.0000 C.ar 1 <1> 0.3870 13 O13____ 0.0000 -1.9084 0.0000 O.3 1 <1> -0.7260 14 Cl14____ 4.2442 2.0896 0.0000 Cl 1 <1> 0.1830 15 Cl15____ 5.0798 -0.9743 0.0000 Cl 1 <1> 0.2360 16 Cl16____ -4.2442 2.0896 0.0000 Cl 1 <1> 0.1830 17 Cl17____ -5.0798 -0.9743 0.0000 Cl 1 <1> 0.2360 18 Cl18____ 2.7826 -3.2077 0.0000 Cl 1 <1> 0.2650 19 H19____ 1.4631 2.2848 0.0000 H 1 <1> 0.2760 20 H20____ -1.4631 2.2848 0.0000 H 1 <1> 0.2760 21 Cl21____ -2.7826 -3.2077 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF34_ATL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:30 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:31 2003 @MOLECULE PCDF34_ATL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0088 0.6005 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.6876 0.9987 0.0000 C.ar 1 <1> -0.0050 3 C3_____ 0.7091 0.0204 0.0000 C.ar 1 <1> -0.0740 4 C4_____ 1.0838 -1.3169 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 2.3947 -1.7268 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 3.3713 -0.7444 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7491 0.0204 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7276 0.9987 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0488 0.6005 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.4113 -0.7444 0.0000 C.ar 1 <1> -0.2800 11 C11____ -2.4347 -1.7268 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1238 -1.3169 0.0000 C.ar 1 <1> 0.3870 13 O13____ -0.0200 -2.1384 0.0000 O.3 1 <1> -0.7260 14 Cl14____ 4.2242 1.8596 0.0000 Cl 1 <1> 0.1830 15 Cl15____ 5.0598 -1.2043 0.0000 Cl 1 <1> 0.2360 16 Cl16____ -4.2642 1.8596 0.0000 Cl 1 <1> 0.1830 17 Cl17____ -5.0998 -1.2043 0.0000 Cl 1 <1> 0.2360 18 Cl18____ 2.7626 -3.4377 0.0000 Cl 1 <1> 0.2650 19 H19____ 1.4431 2.0548 0.0000 H 1 <1> 0.2760 20 H20____ -1.4831 2.0548 0.0000 H 1 <1> 0.2760 21 Cl21____ -2.8026 -3.4377 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF34_AL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:31 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:31 2003 @MOLECULE PCDF34_AL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0088 0.8305 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.6876 1.2287 0.0000 C.ar 1 <1> -0.0050 3 C3_____ 0.7091 0.2504 0.0000 C.ar 1 <1> -0.0740 4 C4_____ 1.0838 -1.0869 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 2.3947 -1.4968 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 3.3713 -0.5144 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7491 0.2504 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7276 1.2287 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0488 0.8305 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.4113 -0.5144 0.0000 C.ar 1 <1> -0.2800 11 C11____ -2.4347 -1.4968 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1238 -1.0869 0.0000 C.ar 1 <1> 0.3870 13 O13____ -0.0200 -1.9084 0.0000 O.3 1 <1> -0.7260 14 Cl14____ 4.2242 2.0896 0.0000 Cl 1 <1> 0.1830 15 Cl15____ 5.0598 -0.9743 0.0000 Cl 1 <1> 0.2360 16 Cl16____ -4.2642 2.0896 0.0000 Cl 1 <1> 0.1830 17 Cl17____ -5.0998 -0.9743 0.0000 Cl 1 <1> 0.2360 18 Cl18____ 2.7626 -3.2077 0.0000 Cl 1 <1> 0.2650 19 H19____ 1.4431 2.2848 0.0000 H 1 <1> 0.2760 20 H20____ -1.4831 2.2848 0.0000 H 1 <1> 0.2760 21 Cl21____ -2.8026 -3.2077 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF34_AT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:31 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:31 2003 @MOLECULE PCDF34_AT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0288 0.6005 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.7076 0.9987 0.0000 C.ar 1 <1> -0.0050 3 C3_____ 0.7291 0.0204 0.0000 C.ar 1 <1> -0.0740 4 C4_____ 1.1038 -1.3169 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 2.4147 -1.7268 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 3.3913 -0.7444 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7291 0.0204 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7076 0.9987 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0288 0.6005 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.3913 -0.7444 0.0000 C.ar 1 <1> -0.2800 11 C11____ -2.4147 -1.7268 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1038 -1.3169 0.0000 C.ar 1 <1> 0.3870 13 O13____ 0.0000 -2.1384 0.0000 O.3 1 <1> -0.7260 14 Cl14____ 4.2442 1.8596 0.0000 Cl 1 <1> 0.1830 15 Cl15____ 5.0798 -1.2043 0.0000 Cl 1 <1> 0.2360 16 Cl16____ -4.2442 1.8596 0.0000 Cl 1 <1> 0.1830 17 Cl17____ -5.0798 -1.2043 0.0000 Cl 1 <1> 0.2360 18 Cl18____ 2.7826 -3.4377 0.0000 Cl 1 <1> 0.2650 19 H19____ 1.4631 2.0548 0.0000 H 1 <1> 0.2760 20 H20____ -1.4631 2.0548 0.0000 H 1 <1> 0.2760 21 Cl21____ -2.7826 -3.4377 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF34_B # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:31 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:31 2003 @MOLECULE PCDF34_B 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0288 0.8305 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7076 1.2287 0.0000 C.ar 1 <1> -0.0050 3 C3_____ -0.7291 0.2504 0.0000 C.ar 1 <1> -0.0740 4 C4_____ -1.1038 -1.0869 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4147 -1.4968 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.3913 -0.5144 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7291 0.2504 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7076 1.2287 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0288 0.8305 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3913 -0.5144 0.0000 C.ar 1 <1> -0.2800 11 C11____ 2.4147 -1.4968 0.0000 C.ar 1 <1> -0.2980 12 C12____ 1.1038 -1.0869 0.0000 C.ar 1 <1> 0.3870 13 O13____ 0.0000 -1.9084 0.0000 O.3 1 <1> -0.7260 14 Cl14____ -4.2442 2.0896 0.0000 Cl 1 <1> 0.1830 15 Cl15____ -5.0798 -0.9743 0.0000 Cl 1 <1> 0.2360 16 Cl16____ 4.2442 2.0896 0.0000 Cl 1 <1> 0.1830 17 Cl17____ 5.0798 -0.9743 0.0000 Cl 1 <1> 0.2360 18 Cl18____ -2.7826 -3.2077 0.0000 Cl 1 <1> 0.2650 19 H19____ -1.4631 2.2848 0.0000 H 1 <1> 0.2760 20 H20____ 1.4631 2.2848 0.0000 H 1 <1> 0.2760 21 Cl21____ 2.7826 -3.2077 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF34_BTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:31 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:31 2003 @MOLECULE PCDF34_BTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0488 0.6005 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7276 0.9987 0.0000 C.ar 1 <1> -0.0050 3 C3_____ -0.7491 0.0204 0.0000 C.ar 1 <1> -0.0740 4 C4_____ -1.1238 -1.3169 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4347 -1.7268 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.4113 -0.7444 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7091 0.0204 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.6876 0.9987 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0088 0.6005 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3713 -0.7444 0.0000 C.ar 1 <1> -0.2800 11 C11____ 2.3947 -1.7268 0.0000 C.ar 1 <1> -0.2980 12 C12____ 1.0838 -1.3169 0.0000 C.ar 1 <1> 0.3870 13 O13____ -0.0200 -2.1384 0.0000 O.3 1 <1> -0.7260 14 Cl14____ -4.2642 1.8596 0.0000 Cl 1 <1> 0.1830 15 Cl15____ -5.0998 -1.2043 0.0000 Cl 1 <1> 0.2360 16 Cl16____ 4.2242 1.8596 0.0000 Cl 1 <1> 0.1830 17 Cl17____ 5.0598 -1.2043 0.0000 Cl 1 <1> 0.2360 18 Cl18____ -2.8026 -3.4377 0.0000 Cl 1 <1> 0.2650 19 H19____ -1.4831 2.0548 0.0000 H 1 <1> 0.2760 20 H20____ 1.4431 2.0548 0.0000 H 1 <1> 0.2760 21 Cl21____ 2.7626 -3.4377 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF34_BL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:31 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:31 2003 @MOLECULE PCDF34_BL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0488 0.8305 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7276 1.2287 0.0000 C.ar 1 <1> -0.0050 3 C3_____ -0.7491 0.2504 0.0000 C.ar 1 <1> -0.0740 4 C4_____ -1.1238 -1.0869 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4347 -1.4968 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.4113 -0.5144 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7091 0.2504 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.6876 1.2287 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0088 0.8305 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3713 -0.5144 0.0000 C.ar 1 <1> -0.2800 11 C11____ 2.3947 -1.4968 0.0000 C.ar 1 <1> -0.2980 12 C12____ 1.0838 -1.0869 0.0000 C.ar 1 <1> 0.3870 13 O13____ -0.0200 -1.9084 0.0000 O.3 1 <1> -0.7260 14 Cl14____ -4.2642 2.0896 0.0000 Cl 1 <1> 0.1830 15 Cl15____ -5.0998 -0.9743 0.0000 Cl 1 <1> 0.2360 16 Cl16____ 4.2242 2.0896 0.0000 Cl 1 <1> 0.1830 17 Cl17____ 5.0598 -0.9743 0.0000 Cl 1 <1> 0.2360 18 Cl18____ -2.8026 -3.2077 0.0000 Cl 1 <1> 0.2650 19 H19____ -1.4831 2.2848 0.0000 H 1 <1> 0.2760 20 H20____ 1.4431 2.2848 0.0000 H 1 <1> 0.2760 21 Cl21____ 2.7626 -3.2077 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF34_BT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:31 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:31 2003 @MOLECULE PCDF34_BT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0288 0.6005 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7076 0.9987 0.0000 C.ar 1 <1> -0.0050 3 C3_____ -0.7291 0.0204 0.0000 C.ar 1 <1> -0.0740 4 C4_____ -1.1038 -1.3169 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4147 -1.7268 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.3913 -0.7444 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7291 0.0204 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7076 0.9987 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0288 0.6005 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3913 -0.7444 0.0000 C.ar 1 <1> -0.2800 11 C11____ 2.4147 -1.7268 0.0000 C.ar 1 <1> -0.2980 12 C12____ 1.1038 -1.3169 0.0000 C.ar 1 <1> 0.3870 13 O13____ 0.0000 -2.1384 0.0000 O.3 1 <1> -0.7260 14 Cl14____ -4.2442 1.8596 0.0000 Cl 1 <1> 0.1830 15 Cl15____ -5.0798 -1.2043 0.0000 Cl 1 <1> 0.2360 16 Cl16____ 4.2442 1.8596 0.0000 Cl 1 <1> 0.1830 17 Cl17____ 5.0798 -1.2043 0.0000 Cl 1 <1> 0.2360 18 Cl18____ -2.7826 -3.4377 0.0000 Cl 1 <1> 0.2650 19 H19____ -1.4631 2.0548 0.0000 H 1 <1> 0.2760 20 H20____ 1.4631 2.0548 0.0000 H 1 <1> 0.2760 21 Cl21____ 2.7826 -3.4377 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF34_C # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:31 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:31 2003 @MOLECULE PCDF34_C 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0288 -1.0986 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7076 -1.4968 0.0000 C.ar 1 <1> -0.0050 3 C3_____ -0.7291 -0.5185 0.0000 C.ar 1 <1> -0.0740 4 C4_____ -1.1038 0.8188 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4147 1.2287 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.3913 0.2463 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7291 -0.5185 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7076 -1.4968 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0288 -1.0986 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3913 0.2463 0.0000 C.ar 1 <1> -0.2800 11 C11____ 2.4147 1.2287 0.0000 C.ar 1 <1> -0.2980 12 C12____ 1.1038 0.8188 0.0000 C.ar 1 <1> 0.3870 13 O13____ 0.0000 1.6403 0.0000 O.3 1 <1> -0.7260 14 Cl14____ -4.2442 -2.3577 0.0000 Cl 1 <1> 0.1830 15 Cl15____ -5.0798 0.7062 0.0000 Cl 1 <1> 0.2360 16 Cl16____ 4.2442 -2.3577 0.0000 Cl 1 <1> 0.1830 17 Cl17____ 5.0798 0.7062 0.0000 Cl 1 <1> 0.2360 18 Cl18____ -2.7826 2.9396 0.0000 Cl 1 <1> 0.2650 19 H19____ -1.4631 -2.5529 0.0000 H 1 <1> 0.2760 20 H20____ 1.4631 -2.5529 0.0000 H 1 <1> 0.2760 21 Cl21____ 2.7826 2.9396 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF34_CTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:31 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:31 2003 @MOLECULE PCDF34_CTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0488 -2.1686 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7276 -2.5668 0.0000 C.ar 1 <1> -0.0050 3 C3_____ -0.7491 -1.5885 0.0000 C.ar 1 <1> -0.0740 4 C4_____ -1.1238 -0.2512 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4347 0.1587 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.4113 -0.8237 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7091 -1.5885 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.6876 -2.5668 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0088 -2.1686 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3713 -0.8237 0.0000 C.ar 1 <1> -0.2800 11 C11____ 2.3947 0.1587 0.0000 C.ar 1 <1> -0.2980 12 C12____ 1.0838 -0.2512 0.0000 C.ar 1 <1> 0.3870 13 O13____ -0.0200 0.5703 0.0000 O.3 1 <1> -0.7260 14 Cl14____ -4.2642 -3.4277 0.0000 Cl 1 <1> 0.1830 15 Cl15____ -5.0998 -0.3638 0.0000 Cl 1 <1> 0.2360 16 Cl16____ 4.2242 -3.4277 0.0000 Cl 1 <1> 0.1830 17 Cl17____ 5.0598 -0.3638 0.0000 Cl 1 <1> 0.2360 18 Cl18____ -2.8026 1.8696 0.0000 Cl 1 <1> 0.2650 19 H19____ -1.4831 -3.6229 0.0000 H 1 <1> 0.2760 20 H20____ 1.4431 -3.6229 0.0000 H 1 <1> 0.2760 21 Cl21____ 2.7626 1.8696 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF34_CL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:31 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:31 2003 @MOLECULE PCDF34_CL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0488 -1.0986 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7276 -1.4968 0.0000 C.ar 1 <1> -0.0050 3 C3_____ -0.7491 -0.5185 0.0000 C.ar 1 <1> -0.0740 4 C4_____ -1.1238 0.8188 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4347 1.2287 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.4113 0.2463 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7091 -0.5185 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.6876 -1.4968 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0088 -1.0986 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3713 0.2463 0.0000 C.ar 1 <1> -0.2800 11 C11____ 2.3947 1.2287 0.0000 C.ar 1 <1> -0.2980 12 C12____ 1.0838 0.8188 0.0000 C.ar 1 <1> 0.3870 13 O13____ -0.0200 1.6403 0.0000 O.3 1 <1> -0.7260 14 Cl14____ -4.2642 -2.3577 0.0000 Cl 1 <1> 0.1830 15 Cl15____ -5.0998 0.7062 0.0000 Cl 1 <1> 0.2360 16 Cl16____ 4.2242 -2.3577 0.0000 Cl 1 <1> 0.1830 17 Cl17____ 5.0598 0.7062 0.0000 Cl 1 <1> 0.2360 18 Cl18____ -2.8026 2.9396 0.0000 Cl 1 <1> 0.2650 19 H19____ -1.4831 -2.5529 0.0000 H 1 <1> 0.2760 20 H20____ 1.4431 -2.5529 0.0000 H 1 <1> 0.2760 21 Cl21____ 2.7626 2.9396 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF34_CT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:31 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:31 2003 @MOLECULE PCDF34_CT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ -3.0288 -2.1686 0.0000 C.ar 1 <1> -0.3280 2 C2_____ -1.7076 -2.5668 0.0000 C.ar 1 <1> -0.0050 3 C3_____ -0.7291 -1.5885 0.0000 C.ar 1 <1> -0.0740 4 C4_____ -1.1038 -0.2512 0.0000 C.ar 1 <1> 0.3880 5 C5_____ -2.4147 0.1587 0.0000 C.ar 1 <1> -0.2980 6 C6_____ -3.3913 -0.8237 0.0000 C.ar 1 <1> -0.2800 7 C7_____ 0.7291 -1.5885 0.0000 C.ar 1 <1> -0.0730 8 C8_____ 1.7076 -2.5668 0.0000 C.ar 1 <1> -0.0040 9 C9_____ 3.0288 -2.1686 0.0000 C.ar 1 <1> -0.3280 10 C10____ 3.3913 -0.8237 0.0000 C.ar 1 <1> -0.2800 11 C11____ 2.4147 0.1587 0.0000 C.ar 1 <1> -0.2980 12 C12____ 1.1038 -0.2512 0.0000 C.ar 1 <1> 0.3870 13 O13____ 0.0000 0.5703 0.0000 O.3 1 <1> -0.7260 14 Cl14____ -4.2442 -3.4277 0.0000 Cl 1 <1> 0.1830 15 Cl15____ -5.0798 -0.3638 0.0000 Cl 1 <1> 0.2360 16 Cl16____ 4.2442 -3.4277 0.0000 Cl 1 <1> 0.1830 17 Cl17____ 5.0798 -0.3638 0.0000 Cl 1 <1> 0.2360 18 Cl18____ -2.7826 1.8696 0.0000 Cl 1 <1> 0.2650 19 H19____ -1.4631 -3.6229 0.0000 H 1 <1> 0.2760 20 H20____ 1.4631 -3.6229 0.0000 H 1 <1> 0.2760 21 Cl21____ 2.7826 1.8696 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF34_D # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:31 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:31 2003 @MOLECULE PCDF34_D 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0288 -1.0986 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.7076 -1.4968 0.0000 C.ar 1 <1> -0.0050 3 C3_____ 0.7291 -0.5185 0.0000 C.ar 1 <1> -0.0740 4 C4_____ 1.1038 0.8188 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 2.4147 1.2287 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 3.3913 0.2463 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7291 -0.5185 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7076 -1.4968 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0288 -1.0986 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.3913 0.2463 0.0000 C.ar 1 <1> -0.2800 11 C11____ -2.4147 1.2287 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1038 0.8188 0.0000 C.ar 1 <1> 0.3870 13 O13____ 0.0000 1.6403 0.0000 O.3 1 <1> -0.7260 14 Cl14____ 4.2442 -2.3577 0.0000 Cl 1 <1> 0.1830 15 Cl15____ 5.0798 0.7062 0.0000 Cl 1 <1> 0.2360 16 Cl16____ -4.2442 -2.3577 0.0000 Cl 1 <1> 0.1830 17 Cl17____ -5.0798 0.7062 0.0000 Cl 1 <1> 0.2360 18 Cl18____ 2.7826 2.9396 0.0000 Cl 1 <1> 0.2650 19 H19____ 1.4631 -2.5529 0.0000 H 1 <1> 0.2760 20 H20____ -1.4631 -2.5529 0.0000 H 1 <1> 0.2760 21 Cl21____ -2.7826 2.9396 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF34_DTL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:31 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:32 2003 @MOLECULE PCDF34_DTL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0088 -2.1686 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.6876 -2.5668 0.0000 C.ar 1 <1> -0.0050 3 C3_____ 0.7091 -1.5885 0.0000 C.ar 1 <1> -0.0740 4 C4_____ 1.0838 -0.2512 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 2.3947 0.1587 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 3.3713 -0.8237 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7491 -1.5885 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7276 -2.5668 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0488 -2.1686 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.4113 -0.8237 0.0000 C.ar 1 <1> -0.2800 11 C11____ -2.4347 0.1587 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1238 -0.2512 0.0000 C.ar 1 <1> 0.3870 13 O13____ -0.0200 0.5703 0.0000 O.3 1 <1> -0.7260 14 Cl14____ 4.2242 -3.4277 0.0000 Cl 1 <1> 0.1830 15 Cl15____ 5.0598 -0.3638 0.0000 Cl 1 <1> 0.2360 16 Cl16____ -4.2642 -3.4277 0.0000 Cl 1 <1> 0.1830 17 Cl17____ -5.0998 -0.3638 0.0000 Cl 1 <1> 0.2360 18 Cl18____ 2.7626 1.8696 0.0000 Cl 1 <1> 0.2650 19 H19____ 1.4431 -3.6229 0.0000 H 1 <1> 0.2760 20 H20____ -1.4831 -3.6229 0.0000 H 1 <1> 0.2760 21 Cl21____ -2.8026 1.8696 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @DATA_FILE ps.dot 0 1 # Name: PCDF34_DL # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:32 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:32 2003 @MOLECULE PCDF34_DL 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0088 -1.0986 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.6876 -1.4968 0.0000 C.ar 1 <1> -0.0050 3 C3_____ 0.7091 -0.5185 0.0000 C.ar 1 <1> -0.0740 4 C4_____ 1.0838 0.8188 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 2.3947 1.2287 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 3.3713 0.2463 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7491 -0.5185 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7276 -1.4968 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0488 -1.0986 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.4113 0.2463 0.0000 C.ar 1 <1> -0.2800 11 C11____ -2.4347 1.2287 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1238 0.8188 0.0000 C.ar 1 <1> 0.3870 13 O13____ -0.0200 1.6403 0.0000 O.3 1 <1> -0.7260 14 Cl14____ 4.2242 -2.3577 0.0000 Cl 1 <1> 0.1830 15 Cl15____ 5.0598 0.7062 0.0000 Cl 1 <1> 0.2360 16 Cl16____ -4.2642 -2.3577 0.0000 Cl 1 <1> 0.1830 17 Cl17____ -5.0998 0.7062 0.0000 Cl 1 <1> 0.2360 18 Cl18____ 2.7626 2.9396 0.0000 Cl 1 <1> 0.2650 19 H19____ 1.4431 -2.5529 0.0000 H 1 <1> 0.2760 20 H20____ -1.4831 -2.5529 0.0000 H 1 <1> 0.2760 21 Cl21____ -2.8026 2.9396 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT # Name: PCDF34_DT # Creating user name: lukacova # Creation time: Mon Apr 21 15:16:32 2003 # Modifying user name: lukacova # Modification time: Mon Apr 21 15:16:32 2003 @MOLECULE PCDF34_DT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1_____ 3.0288 -2.1686 0.0000 C.ar 1 <1> -0.3280 2 C2_____ 1.7076 -2.5668 0.0000 C.ar 1 <1> -0.0050 3 C3_____ 0.7291 -1.5885 0.0000 C.ar 1 <1> -0.0740 4 C4_____ 1.1038 -0.2512 0.0000 C.ar 1 <1> 0.3880 5 C5_____ 2.4147 0.1587 0.0000 C.ar 1 <1> -0.2980 6 C6_____ 3.3913 -0.8237 0.0000 C.ar 1 <1> -0.2800 7 C7_____ -0.7291 -1.5885 0.0000 C.ar 1 <1> -0.0730 8 C8_____ -1.7076 -2.5668 0.0000 C.ar 1 <1> -0.0040 9 C9_____ -3.0288 -2.1686 0.0000 C.ar 1 <1> -0.3280 10 C10____ -3.3913 -0.8237 0.0000 C.ar 1 <1> -0.2800 11 C11____ -2.4147 0.1587 0.0000 C.ar 1 <1> -0.2980 12 C12____ -1.1038 -0.2512 0.0000 C.ar 1 <1> 0.3870 13 O13____ 0.0000 0.5703 0.0000 O.3 1 <1> -0.7260 14 Cl14____ 4.2442 -3.4277 0.0000 Cl 1 <1> 0.1830 15 Cl15____ 5.0798 -0.3638 0.0000 Cl 1 <1> 0.2360 16 Cl16____ -4.2442 -3.4277 0.0000 Cl 1 <1> 0.1830 17 Cl17____ -5.0798 -0.3638 0.0000 Cl 1 <1> 0.2360 18 Cl18____ 2.7826 1.8696 0.0000 Cl 1 <1> 0.2650 19 H19____ 1.4631 -3.6229 0.0000 H 1 <1> 0.2760 20 H20____ -1.4631 -3.6229 0.0000 H 1 <1> 0.2760 21 Cl21____ -2.7826 1.8696 0.0000 Cl 1 <1> 0.2650 @BOND 1 1 2 ar 2 1 6 ar 3 1 14 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 18 1 12 6 15 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 20 1 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 17 1 21 11 12 ar 22 11 21 1 23 12 13 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT