# Name: 7K_E2_PM3_ESP_MNDO # Creating user name: tom # Creation time: Wed Mar 7 18:25:03 1990 # Modifying user name: tom # Modification time: Fri Jul 8 10:42:01 1994 @MOLECULE 7K_E2_PM3_ESP_MNDO 43 46 1 6 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9196 0.3400 -0.4820 C.ar 1 <1> -0.0761 2 C2 -4.1322 -0.3285 -0.4306 C.ar 1 <1> -0.4247 3 C3 -4.1321 -1.7299 -0.4090 C.ar 1 <1> 0.4662 4 C4 -2.9305 -2.4437 -0.4479 C.ar 1 <1> -0.4782 5 C5 -1.7186 -1.7532 -0.5016 C.ar 1 <1> 0.3155 6 C6 -0.4667 -2.5653 -0.5583 C.3 1 <1> -0.5390 7 C7 0.7618 -1.7317 -0.8575 C.2 1 <1> 0.7665 8 C8 0.7869 -0.4120 -0.1137 C.3 1 <1> -0.4161 9 C9 -0.4194 0.4220 -0.6018 C.3 1 <1> 0.2769 10 C10 -1.7054 -0.3525 -0.5076 C.ar 1 <1> -0.3494 11 C11 -0.4997 1.7504 0.1628 C.3 1 <1> -0.1152 12 C12 0.7949 2.5517 0.0891 C.3 1 <1> -0.4285 13 C13 1.9667 1.7040 0.5818 C.3 1 <1> 0.3962 14 C14 2.0402 0.4331 -0.3028 C.3 1 <1> 0.0952 15 C15 3.4101 -0.1527 0.0317 C.3 1 <1> -0.3802 16 C16 4.3113 1.0741 0.2330 C.3 1 <1> -0.0844 17 C17 3.3783 2.3080 0.3177 C.3 1 <1> 0.1678 18 C18 1.7997 1.3824 2.0682 C.3 1 <1> -0.5458 19 O3 -5.2768 -2.4770 -0.3530 O.3 1 <1> -0.6251 20 O17 3.8634 3.1854 1.3077 O.3 1 <1> -0.6751 21 **** -2.8993 1.4411 -0.5011 H 1 <1> 0.1603 22 **** -5.0702 0.2377 -0.4092 H 1 <1> 0.2088 23 **** -2.9394 -3.5408 -0.4410 H 1 <1> 0.2700 24 **** -0.3147 -3.0697 0.4182 H 1 <1> 0.1546 25 **** -0.5852 -3.3789 -1.3035 H 1 <1> 0.1607 26 **** 1.6222 -2.1143 -1.6241 O.2 1 <1> -0.5583 27 **** 0.6681 -0.6366 0.9814 H 1 <1> 0.1471 28 **** -0.2664 0.6536 -1.6877 H 1 <1> 0.0360 29 **** -1.3460 2.3483 -0.2428 H 1 <1> 0.0730 30 **** -0.7620 1.5540 1.2226 H 1 <1> 0.0684 31 **** 0.9783 2.8879 -0.9515 H 1 <1> 0.0906 32 **** 0.7022 3.4758 0.6930 H 1 <1> 0.1149 33 **** 2.0707 0.7488 -1.3782 H 1 <1> 0.0424 34 **** 3.3662 -0.7755 0.9451 H 1 <1> 0.1087 35 **** 3.7835 -0.8152 -0.7698 H 1 <1> 0.1390 36 **** 4.9293 0.9676 1.1449 H 1 <1> 0.0959 37 **** 5.0263 1.1882 -0.6014 H 1 <1> 0.0616 38 **** 3.3755 2.8678 -0.6490 H 1 <1> 0.0139 39 **** 2.7425 1.0386 2.5165 H 1 <1> 0.1504 40 **** 1.0587 0.5803 2.2241 H 1 <1> 0.1340 41 **** 1.4642 2.2605 2.6357 H 1 <1> 0.1329 42 **** -6.0141 -1.8795 -0.3419 H 1 <1> 0.4457 43 **** 3.1364 3.7452 1.5480 H 1 <1> 0.4027 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 3 4 ar 5 3 19 1 6 4 5 ar 7 5 6 1 8 5 10 ar 9 6 7 1 10 7 8 1 11 8 9 1 12 8 14 1 13 9 10 1 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 13 17 1 19 13 18 1 20 14 15 1 21 15 16 1 22 16 17 1 23 17 20 1 24 1 21 1 25 2 22 1 26 4 23 1 27 6 24 1 28 6 25 1 29 7 26 2 30 8 27 1 31 9 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 14 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 20 43 1 @SUBSTRUCTURE 1 **** 1 TEMP 0 **** **** 0 ROOT @ROTATABLE_BOND 5 4 45 1 1 0 0 23 22 46 2 1 0 0 @ANCHOR_ATOM 3 @NORMAL @CRYSIN 12.055000 19.280001 6.632000 90.000000 90.000000 90.000000 18 1