@MOLECULE cpd_01 43 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 0.0861 0.0480 -0.1397 C.2 1 <0> 0.0000 2 C2 3.1062 0.6549 -2.0754 C.ar 1 <0> 0.0000 3 C3 3.8851 1.5928 -2.7475 C.ar 1 <0> 0.0000 4 C4 3.6484 2.9505 -2.5502 C.ar 1 <0> 0.0000 5 C5 2.6200 3.3668 -1.7023 C.ar 1 <0> 0.0000 6 C6 1.8095 2.4362 -1.0318 C.ar 1 <0> 0.0000 7 C7 2.0705 1.0549 -1.2213 C.ar 1 <0> 0.0000 8 N1 0.7042 2.8821 -0.2967 N.pl3 1 <0> 0.0000 9 N2 1.3688 0.0580 -0.5525 N.2 1 <0> 0.0000 10 Cl1 5.1330 1.0771 -3.8161 Cl 1 <0> 0.0000 11 C8 -0.8417 1.0461 -0.7440 C.ar 1 <0> 0.0000 12 C9 -0.5377 2.4229 -0.7633 C.ar 1 <0> 0.0000 13 C10 -1.4475 3.2772 -1.4090 C.ar 1 <0> 0.0000 14 C11 -2.6035 2.7781 -2.0254 C.ar 1 <0> 0.0000 15 C12 -2.8903 1.4193 -1.9955 C.ar 1 <0> 0.0000 16 C13 -2.0097 0.5618 -1.3512 C.ar 1 <0> 0.0000 17 C14 0.5473 -1.9954 1.0839 C.3 1 <0> 0.0000 18 N3 -0.3489 -0.8989 0.7315 N.pl3 1 <0> 0.0000 19 C15 -0.2308 -3.1830 1.6499 C.3 1 <0> 0.0000 20 C16 -1.3710 -0.5002 1.6978 C.3 1 <0> 0.0000 21 C17 -2.1294 -1.7148 2.2264 C.3 1 <0> 0.0000 22 N4 -1.1896 -2.7686 2.7276 N.4 1 <0> 0.0000 23 C18 -1.9557 -3.9536 3.2195 C.3 1 <0> 0.0000 24 H1 -0.6612 -2.3860 3.4959 H 1 <0> 0.0000 25 H2 0.7044 3.9076 -0.2195 H 1 <0> 0.0000 26 H3 3.3104 -0.4185 -2.2188 H 1 <0> 0.0000 27 H4 4.2662 3.6970 -3.0766 H 1 <0> 0.0000 28 H5 2.4364 4.4492 -1.5938 H 1 <0> 0.0000 29 H6 -1.2354 4.3573 -1.4835 H 1 <0> 0.0000 30 H7 -3.2875 3.4708 -2.5458 H 1 <0> 0.0000 31 H8 -3.7809 1.0375 -2.4815 H 1 <0> 0.0000 32 H9 -2.2214 -0.5202 -1.3546 H 1 <0> 0.0000 33 H10 1.1251 -2.3504 0.1988 H 1 <0> 0.0000 34 H11 1.2955 -1.6579 1.8386 H 1 <0> 0.0000 35 H12 0.4875 -3.9455 2.0318 H 1 <0> 0.0000 36 H13 -0.7912 -3.6680 0.8165 H 1 <0> 0.0000 37 H14 -0.8996 0.0357 2.5544 H 1 <0> 0.0000 38 H15 -2.1126 0.2078 1.2651 H 1 <0> 0.0000 39 H16 -2.7614 -2.1278 1.4058 H 1 <0> 0.0000 40 H17 -2.8285 -1.3916 3.0328 H 1 <0> 0.0000 41 H18 -2.6549 -3.6724 4.0389 H 1 <0> 0.0000 42 H19 -2.5596 -4.4171 2.4076 H 1 <0> 0.0000 43 H20 -1.2749 -4.7377 3.6209 H 1 <0> 0.0000 @BOND 1 1 9 2 2 1 11 1 3 1 18 1 4 2 3 ar 5 2 7 ar 6 2 26 1 7 3 10 1 8 3 4 ar 9 4 5 ar 10 4 27 1 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 8 1 15 7 9 1 16 8 12 1 17 8 25 1 18 11 16 ar 19 11 12 ar 20 12 13 ar 21 13 14 ar 22 13 29 1 23 14 15 ar 24 14 30 1 25 15 16 ar 26 15 31 1 27 16 32 1 28 17 18 1 29 17 19 1 30 17 33 1 31 17 34 1 32 18 20 1 33 19 22 1 34 19 35 1 35 19 36 1 36 20 21 1 37 20 37 1 38 20 38 1 39 21 22 1 40 21 39 1 41 21 40 1 42 22 23 1 43 22 24 1 44 23 41 1 45 23 42 1 46 23 43 1 @MOLECULE cpd_02 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 0.2336 -0.2242 1.6599 C.3 1 <0> 0.0000 2 C2 1.1985 0.4688 0.7001 C.3 1 <0> 0.0000 3 C3 -0.4694 1.3254 -0.8084 C.ar 1 <0> 0.0000 4 C4 -0.7468 2.6596 -1.1674 C.ar 1 <0> 0.0000 5 C5 -2.0643 3.1155 -1.3003 C.ar 1 <0> 0.0000 6 C6 -3.1341 2.2322 -1.1864 C.ar 1 <0> 0.0000 7 S1 0.4811 3.8343 -1.6459 S.3 1 <0> 0.0000 8 C7 2.9644 3.2436 -2.4243 C.ar 1 <0> 0.0000 9 C8 1.8483 2.7189 -1.7607 C.ar 1 <0> 0.0000 10 N1 0.7742 0.7820 -0.6805 N.pl3 1 <0> 0.0000 11 C9 1.8261 1.3796 -1.3145 C.ar 1 <0> 0.0000 12 C10 4.0551 1.1092 -2.2957 C.ar 1 <0> 0.0000 13 C11 4.0542 2.4336 -2.7277 C.ar 1 <0> 0.0000 14 C12 2.9613 0.5988 -1.5913 C.ar 1 <0> 0.0000 15 C13 -1.5716 0.4623 -0.6999 C.ar 1 <0> 0.0000 16 C14 -2.8845 0.8978 -0.8853 C.ar 1 <0> 0.0000 17 C15 0.1239 -1.7454 1.4501 C.3 1 <0> 0.0000 18 N2 -0.8176 -2.4194 2.4147 N.4 1 <0> 0.0000 19 C16 -0.7445 -3.9032 2.2608 C.3 1 <0> 0.0000 20 C17 -2.2335 -1.9740 2.2279 C.3 1 <0> 0.0000 21 H1 -0.5313 -2.1781 3.3506 H 1 <0> 0.0000 22 H2 0.6083 -0.0585 2.6986 H 1 <0> 0.0000 23 H3 -0.7583 0.2723 1.6336 H 1 <0> 0.0000 24 H4 1.4889 1.4248 1.2026 H 1 <0> 0.0000 25 H5 2.1304 -0.1416 0.7018 H 1 <0> 0.0000 26 H6 -2.2599 4.1647 -1.5827 H 1 <0> 0.0000 27 H7 -4.1674 2.5882 -1.3439 H 1 <0> 0.0000 28 H8 2.9596 4.2912 -2.7717 H 1 <0> 0.0000 29 H9 4.9194 0.4606 -2.5221 H 1 <0> 0.0000 30 H10 4.9150 2.8408 -3.2860 H 1 <0> 0.0000 31 H11 2.9736 -0.4616 -1.2949 H 1 <0> 0.0000 32 H12 -1.3952 -0.6071 -0.5363 H 1 <0> 0.0000 33 Cl1 -4.1965 -0.2114 -0.7846 Cl 1 <0> 0.0000 34 H13 1.1437 -2.1810 1.5714 H 1 <0> 0.0000 35 H14 -0.1728 -1.9691 0.4023 H 1 <0> 0.0000 36 H15 -1.4076 -4.4221 2.9890 H 1 <0> 0.0000 37 H16 -1.0518 -4.2224 1.2398 H 1 <0> 0.0000 38 H17 0.2892 -4.2792 2.4327 H 1 <0> 0.0000 39 H18 -2.9174 -2.5063 2.9268 H 1 <0> 0.0000 40 H19 -2.3622 -0.8875 2.4232 H 1 <0> 0.0000 41 H20 -2.5912 -2.1770 1.1940 H 1 <0> 0.0000 @BOND 1 1 2 1 2 1 17 1 3 1 22 1 4 1 23 1 5 2 10 1 6 2 24 1 7 2 25 1 8 3 15 ar 9 3 4 ar 10 3 10 1 11 4 5 ar 12 4 7 1 13 5 6 ar 14 5 26 1 15 6 16 ar 16 6 27 1 17 7 9 1 18 8 9 ar 19 8 13 ar 20 8 28 1 21 9 11 ar 22 10 11 1 23 11 14 ar 24 12 13 ar 25 12 14 ar 26 12 29 1 27 13 30 1 28 14 31 1 29 15 16 ar 30 15 32 1 31 16 33 1 32 17 18 1 33 17 34 1 34 17 35 1 35 18 20 1 36 18 19 1 37 18 21 1 38 19 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 20 41 1 @MOLECULE cpd_03 47 50 0 0 0 SMALL NO_CHARGES @ATOM 1 Cl1 -4.5603 1.3401 -2.4298 Cl 1 <0> 0.0000 2 C1 -2.9688 1.5946 -1.8277 C.ar 1 <0> 0.0000 3 C2 -2.4021 2.8692 -1.8439 C.ar 1 <0> 0.0000 4 C3 -1.1099 3.0525 -1.3469 C.ar 1 <0> 0.0000 5 C4 -0.4074 1.9598 -0.8377 C.ar 1 <0> 0.0000 6 C5 -0.9575 0.7335 -0.8099 C.ar 1 <0> 0.0000 7 C6 -2.2427 0.5202 -1.3116 C.ar 1 <0> 0.0000 8 C7 1.0060 1.9745 -0.2706 C.3 1 <0> 0.0000 9 C8 -0.0092 -0.2874 -0.2024 C.3 1 <0> 0.0000 10 C9 1.0480 0.6166 0.4885 C.3 1 <0> 0.0000 11 C10 2.1046 2.1697 -1.2944 C.ar 1 <0> 0.0000 12 N1 -0.6771 -1.2410 0.6980 N.3 1 <0> 0.0000 13 C11 2.8181 3.3775 -1.3199 C.ar 1 <0> 0.0000 14 C12 3.8284 3.5908 -2.2595 C.ar 1 <0> 0.0000 15 C13 4.1475 2.6031 -3.1880 C.ar 1 <0> 0.0000 16 C14 3.4450 1.4005 -3.1724 C.ar 1 <0> 0.0000 17 C15 2.4320 1.1842 -2.2361 C.ar 1 <0> 0.0000 18 C16 -1.4714 -0.6725 1.7912 C.3 1 <0> 0.0000 19 C17 0.2112 -2.2981 1.1800 C.3 1 <0> 0.0000 20 C18 -0.5856 -3.4093 1.8783 C.3 1 <0> 0.0000 21 C19 -2.3023 -1.7619 2.4824 C.3 1 <0> 0.0000 22 N2 -1.4291 -2.8669 2.9895 N.4 1 <0> 0.0000 23 C20 -2.2542 -3.9516 3.6016 C.3 1 <0> 0.0000 24 H1 -0.8197 -2.4921 3.6996 H 1 <0> 0.0000 25 F1 5.1050 2.8043 -4.0753 F 1 <0> 0.0000 26 H2 -2.9670 3.7237 -2.2522 H 1 <0> 0.0000 27 H3 -0.6441 4.0528 -1.3655 H 1 <0> 0.0000 28 H4 -2.6835 -0.4889 -1.3041 H 1 <0> 0.0000 29 H5 1.0692 2.7958 0.4821 H 1 <0> 0.0000 30 H6 0.4559 -0.8527 -1.0380 H 1 <0> 0.0000 31 H7 2.0622 0.1602 0.4915 H 1 <0> 0.0000 32 H8 0.7705 0.7995 1.5503 H 1 <0> 0.0000 33 H9 2.5833 4.1787 -0.5982 H 1 <0> 0.0000 34 H10 4.3835 4.5429 -2.2755 H 1 <0> 0.0000 35 H11 3.6962 0.6241 -3.9134 H 1 <0> 0.0000 36 H12 1.8864 0.2287 -2.2617 H 1 <0> 0.0000 37 H13 -0.8137 -0.1806 2.5376 H 1 <0> 0.0000 38 H14 -2.1573 0.1083 1.4023 H 1 <0> 0.0000 39 H15 0.7684 -2.7380 0.3253 H 1 <0> 0.0000 40 H16 0.9673 -1.8757 1.8757 H 1 <0> 0.0000 41 H17 0.1193 -4.1835 2.2620 H 1 <0> 0.0000 42 H18 -1.2296 -3.9152 1.1216 H 1 <0> 0.0000 43 H19 -3.0466 -2.1616 1.7546 H 1 <0> 0.0000 44 H20 -2.8864 -1.3080 3.3168 H 1 <0> 0.0000 45 H21 -2.8679 -3.5652 4.4464 H 1 <0> 0.0000 46 H22 -2.9504 -4.4042 2.8608 H 1 <0> 0.0000 47 H23 -1.6141 -4.7688 4.0038 H 1 <0> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 26 1 6 4 5 ar 7 4 27 1 8 5 6 ar 9 5 8 1 10 6 7 ar 11 6 9 1 12 7 28 1 13 8 11 1 14 8 10 1 15 8 29 1 16 9 12 1 17 9 10 1 18 9 30 1 19 10 31 1 20 10 32 1 21 11 13 ar 22 11 17 ar 23 12 18 1 24 12 19 1 25 13 14 ar 26 13 33 1 27 14 15 ar 28 14 34 1 29 15 16 ar 30 15 25 1 31 16 17 ar 32 16 35 1 33 17 36 1 34 18 21 1 35 18 37 1 36 18 38 1 37 19 20 1 38 19 39 1 39 19 40 1 40 20 22 1 41 20 41 1 42 20 42 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 1 47 22 24 1 48 23 45 1 49 23 46 1 50 23 47 1 @MOLECULE cpd_04 47 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -2.9613 1.7181 -1.6734 C.ar 1 <0> 0.0000 2 C2 -2.3591 2.9773 -1.6619 C.ar 1 <0> 0.0000 3 C3 -1.0432 3.1067 -1.2170 C.ar 1 <0> 0.0000 4 C4 -0.3478 1.9772 -0.7859 C.ar 1 <0> 0.0000 5 C5 -0.9308 0.7662 -0.7817 C.ar 1 <0> 0.0000 6 C6 -2.2421 0.6057 -1.2329 C.ar 1 <0> 0.0000 7 C7 1.0913 1.9329 -0.2915 C.3 1 <0> 0.0000 8 C8 0.0162 -0.3024 -0.2610 C.3 1 <0> 0.0000 9 C9 1.1344 0.5436 0.4074 C.3 1 <0> 0.0000 10 C10 2.1435 2.1411 -1.3606 C.ar 1 <0> 0.0000 11 N1 -0.6333 -1.2682 0.6399 N.3 1 <0> 0.0000 12 C11 2.9043 3.3199 -1.3634 C.ar 1 <0> 0.0000 13 C12 3.8718 3.5431 -2.3447 C.ar 1 <0> 0.0000 14 C13 4.1004 2.5942 -3.3381 C.ar 1 <0> 0.0000 15 C14 3.3501 1.4207 -3.3455 C.ar 1 <0> 0.0000 16 C15 2.3794 1.1949 -2.3676 C.ar 1 <0> 0.0000 17 F1 5.0178 2.8046 -4.2650 F 1 <0> 0.0000 18 C16 -1.3568 -0.7119 1.7871 C.3 1 <0> 0.0000 19 C17 0.2479 -2.3624 1.0448 C.3 1 <0> 0.0000 20 C18 -0.5454 -3.4728 1.7479 C.3 1 <0> 0.0000 21 C19 -2.1838 -1.7992 2.4850 C.3 1 <0> 0.0000 22 N2 -1.3187 -2.9426 2.9148 N.4 1 <0> 0.0000 23 C20 -2.1441 -4.0231 3.5334 C.3 1 <0> 0.0000 24 H1 -0.6653 -2.6069 3.6050 H 1 <0> 0.0000 25 H2 -3.9973 1.6052 -2.0356 H 1 <0> 0.0000 26 H3 -2.9156 3.8631 -2.0130 H 1 <0> 0.0000 27 H4 -0.5516 4.0941 -1.2186 H 1 <0> 0.0000 28 H5 -2.7080 -0.3926 -1.2492 H 1 <0> 0.0000 29 H6 1.2141 2.7201 0.4897 H 1 <0> 0.0000 30 H7 0.4214 -0.8501 -1.1385 H 1 <0> 0.0000 31 H8 2.1339 0.0606 0.3354 H 1 <0> 0.0000 32 H9 0.9209 0.6884 1.4896 H 1 <0> 0.0000 33 H10 2.7403 4.0901 -0.5903 H 1 <0> 0.0000 34 H11 4.4642 4.4726 -2.3428 H 1 <0> 0.0000 35 H12 3.5288 0.6755 -4.1377 H 1 <0> 0.0000 36 H13 1.7918 0.2653 -2.4119 H 1 <0> 0.0000 37 H14 -0.6502 -0.2618 2.5147 H 1 <0> 0.0000 38 H15 -2.0382 0.0988 1.4562 H 1 <0> 0.0000 39 H16 0.7501 -2.7897 0.1506 H 1 <0> 0.0000 40 H17 1.0484 -1.9825 1.7148 H 1 <0> 0.0000 41 H18 0.1549 -4.2772 2.0732 H 1 <0> 0.0000 42 H19 -1.2394 -3.9375 1.0089 H 1 <0> 0.0000 43 H20 -2.9735 -2.1558 1.7832 H 1 <0> 0.0000 44 H21 -2.7137 -1.3564 3.3605 H 1 <0> 0.0000 45 H22 -2.7050 -3.6470 4.4186 H 1 <0> 0.0000 46 H23 -2.8879 -4.4332 2.8144 H 1 <0> 0.0000 47 H24 -1.5090 -4.8696 3.8791 H 1 <0> 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 8 1 12 6 28 1 13 7 10 1 14 7 9 1 15 7 29 1 16 8 11 1 17 8 9 1 18 8 30 1 19 9 31 1 20 9 32 1 21 10 12 ar 22 10 16 ar 23 11 18 1 24 11 19 1 25 12 13 ar 26 12 33 1 27 13 14 ar 28 13 34 1 29 14 15 ar 30 14 17 1 31 15 16 ar 32 15 35 1 33 16 36 1 34 18 21 1 35 18 37 1 36 18 38 1 37 19 20 1 38 19 39 1 39 19 40 1 40 20 22 1 41 20 41 1 42 20 42 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 1 47 22 24 1 48 23 45 1 49 23 46 1 50 23 47 1 @MOLECULE cpd_05 45 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 0.1300 0.0818 -0.0984 C.2 1 <0> 0.0000 2 C2 3.1434 0.6723 -2.0584 C.ar 1 <0> 0.0000 3 C3 3.8727 1.6472 -2.7330 C.ar 1 <0> 0.0000 4 C4 3.5543 2.9869 -2.5312 C.ar 1 <0> 0.0000 5 N1 2.5563 3.3730 -1.6999 N.ar 1 <0> 0.0000 6 C5 1.8344 2.4386 -1.0376 C.ar 1 <0> 0.0000 7 C6 2.1037 1.0586 -1.2068 C.ar 1 <0> 0.0000 8 N2 0.7358 2.9267 -0.3218 N.pl3 1 <0> 0.0000 9 N3 1.4060 0.0673 -0.5289 N.2 1 <0> 0.0000 10 C7 -0.7976 1.0713 -0.7161 C.ar 1 <0> 0.0000 11 C8 -0.5119 2.4508 -0.7605 C.ar 1 <0> 0.0000 12 C9 -1.4412 3.2773 -1.4131 C.ar 1 <0> 0.0000 13 C10 -2.5870 2.7479 -2.0272 C.ar 1 <0> 0.0000 14 C11 -2.8472 1.3773 -2.0024 C.ar 1 <0> 0.0000 15 C12 -1.9475 0.5594 -1.3283 C.ar 1 <0> 0.0000 16 C13 0.5656 -1.9799 1.1041 C.3 1 <0> 0.0000 17 N4 -0.3108 -0.8619 0.7712 N.pl3 1 <0> 0.0000 18 C14 -0.2350 -3.1565 1.6620 C.3 1 <0> 0.0000 19 C15 -1.3211 -0.4520 1.7449 C.3 1 <0> 0.0000 20 C16 -2.1035 -1.6564 2.2610 C.3 1 <0> 0.0000 21 N5 -1.1833 -2.7343 2.7469 N.4 1 <0> 0.0000 22 C17 -1.9719 -3.9089 3.2279 C.3 1 <0> 0.0000 23 H1 -0.6452 -2.3710 3.5180 H 1 <0> 0.0000 24 H2 0.7899 3.9546 -0.3436 H 1 <0> 0.0000 25 C18 -4.0217 0.7442 -2.7084 C.3 1 <0> 0.0000 26 H3 3.3821 -0.3947 -2.2000 H 1 <0> 0.0000 27 H4 4.6923 1.3679 -3.4143 H 1 <0> 0.0000 28 H5 4.1124 3.7850 -3.0486 H 1 <0> 0.0000 29 H6 -1.2462 4.3596 -1.5043 H 1 <0> 0.0000 30 H7 -3.2729 3.4260 -2.5634 H 1 <0> 0.0000 31 H8 -2.1260 -0.5285 -1.3220 H 1 <0> 0.0000 32 H9 1.1299 -2.3369 0.2113 H 1 <0> 0.0000 33 H10 1.3253 -1.6665 1.8578 H 1 <0> 0.0000 34 H11 0.4688 -3.9372 2.0341 H 1 <0> 0.0000 35 H12 -0.8077 -3.6220 0.8256 H 1 <0> 0.0000 36 H13 -0.8360 0.0638 2.6061 H 1 <0> 0.0000 37 H14 -2.0483 0.2770 1.3221 H 1 <0> 0.0000 38 H15 -2.7457 -2.0468 1.4370 H 1 <0> 0.0000 39 H16 -2.7939 -1.3285 3.0729 H 1 <0> 0.0000 40 H17 -2.6631 -3.6228 4.0523 H 1 <0> 0.0000 41 H18 -2.5870 -4.3512 2.4128 H 1 <0> 0.0000 42 H19 -1.3060 -4.7109 3.6189 H 1 <0> 0.0000 43 H20 -4.6566 1.5023 -3.2174 H 1 <0> 0.0000 44 H21 -3.6820 0.0215 -3.4833 H 1 <0> 0.0000 45 H22 -4.6713 0.1951 -1.9911 H 1 <0> 0.0000 @BOND 1 1 9 2 2 1 10 1 3 1 17 1 4 2 3 ar 5 2 7 ar 6 2 26 1 7 3 4 ar 8 3 27 1 9 4 5 ar 10 4 28 1 11 5 6 ar 12 6 7 ar 13 6 8 1 14 7 9 1 15 8 11 1 16 8 24 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 12 13 ar 21 12 29 1 22 13 14 ar 23 13 30 1 24 14 15 ar 25 14 25 1 26 15 31 1 27 16 17 1 28 16 18 1 29 16 32 1 30 16 33 1 31 17 19 1 32 18 21 1 33 18 34 1 34 18 35 1 35 19 20 1 36 19 36 1 37 19 37 1 38 20 21 1 39 20 38 1 40 20 39 1 41 21 22 1 42 21 23 1 43 22 40 1 44 22 41 1 45 22 42 1 46 25 43 1 47 25 44 1 48 25 45 1 @MOLECULE cpd_06 43 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 0.1092 0.0578 -0.1272 C.2 1 <0> 0.0000 2 C2 3.1293 0.6647 -2.0628 C.ar 1 <0> 0.0000 3 C3 3.9081 1.6027 -2.7350 C.ar 1 <0> 0.0000 4 C4 3.6714 2.9604 -2.5376 C.ar 1 <0> 0.0000 5 C5 2.6430 3.3766 -1.6898 C.ar 1 <0> 0.0000 6 C6 1.8325 2.4461 -1.0193 C.ar 1 <0> 0.0000 7 C7 2.0935 1.0647 -1.2088 C.ar 1 <0> 0.0000 8 N1 0.7272 2.8920 -0.2842 N.pl3 1 <0> 0.0000 9 N2 1.3918 0.0678 -0.5400 N.2 1 <0> 0.0000 10 H1 4.7041 1.2765 -3.3945 H 1 <0> 0.0000 11 C8 -0.8187 1.0560 -0.7315 C.ar 1 <0> 0.0000 12 C9 -0.5147 2.4327 -0.7508 C.ar 1 <0> 0.0000 13 C10 -1.4245 3.2871 -1.3965 C.ar 1 <0> 0.0000 14 C11 -2.5805 2.7879 -2.0128 C.ar 1 <0> 0.0000 15 C12 -2.8673 1.4291 -1.9830 C.ar 1 <0> 0.0000 16 C13 -1.9867 0.5717 -1.3386 C.ar 1 <0> 0.0000 17 C14 0.5703 -1.9856 1.0965 C.3 1 <0> 0.0000 18 N3 -0.3259 -0.8890 0.7441 N.pl3 1 <0> 0.0000 19 C15 -0.2078 -3.1731 1.6624 C.3 1 <0> 0.0000 20 C16 -1.3480 -0.4903 1.7103 C.3 1 <0> 0.0000 21 C17 -2.1064 -1.7050 2.2390 C.3 1 <0> 0.0000 22 N4 -1.1666 -2.7587 2.7401 N.4 1 <0> 0.0000 23 C18 -1.9327 -3.9437 3.2320 C.3 1 <0> 0.0000 24 H2 -0.6381 -2.3762 3.5085 H 1 <0> 0.0000 25 H3 0.7274 3.9175 -0.2070 H 1 <0> 0.0000 26 H4 3.3334 -0.4087 -2.2063 H 1 <0> 0.0000 27 H5 4.2892 3.7068 -3.0641 H 1 <0> 0.0000 28 H6 2.4594 4.4591 -1.5812 H 1 <0> 0.0000 29 H7 -1.2124 4.3672 -1.4710 H 1 <0> 0.0000 30 H8 -3.2645 3.4807 -2.5332 H 1 <0> 0.0000 31 Cl1 -4.2920 0.8186 -2.7332 Cl 1 <0> 0.0000 32 H9 -2.1984 -0.5103 -1.3420 H 1 <0> 0.0000 33 H10 1.1481 -2.3405 0.2114 H 1 <0> 0.0000 34 H11 1.3185 -1.6480 1.8511 H 1 <0> 0.0000 35 H12 0.5105 -3.9356 2.0444 H 1 <0> 0.0000 36 H13 -0.7682 -3.6581 0.8290 H 1 <0> 0.0000 37 H14 -0.8766 0.0456 2.5669 H 1 <0> 0.0000 38 H15 -2.0896 0.2176 1.2777 H 1 <0> 0.0000 39 H16 -2.7384 -2.1180 1.4183 H 1 <0> 0.0000 40 H17 -2.8055 -1.3817 3.0454 H 1 <0> 0.0000 41 H18 -2.6319 -3.6626 4.0514 H 1 <0> 0.0000 42 H19 -2.5365 -4.4072 2.4202 H 1 <0> 0.0000 43 H20 -1.2519 -4.7278 3.6334 H 1 <0> 0.0000 @BOND 1 1 9 2 2 1 11 1 3 1 18 1 4 2 3 ar 5 2 7 ar 6 2 26 1 7 3 10 1 8 3 4 ar 9 4 5 ar 10 4 27 1 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 8 1 15 7 9 1 16 8 12 1 17 8 25 1 18 11 16 ar 19 11 12 ar 20 12 13 ar 21 13 14 ar 22 13 29 1 23 14 15 ar 24 14 30 1 25 15 16 ar 26 15 31 1 27 16 32 1 28 17 18 1 29 17 19 1 30 17 33 1 31 17 34 1 32 18 20 1 33 19 22 1 34 19 35 1 35 19 36 1 36 20 21 1 37 20 37 1 38 20 38 1 39 21 22 1 40 21 39 1 41 21 40 1 42 22 23 1 43 22 24 1 44 23 41 1 45 23 42 1 46 23 43 1 @MOLECULE cpd_07 42 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 0.1038 0.0624 -0.0757 C.2 1 <0> 0.0000 2 C2 3.1710 0.6920 -1.9072 C.ar 1 <0> 0.0000 3 C3 3.8807 1.6396 -2.6449 C.ar 1 <0> 0.0000 4 C4 3.5220 2.9848 -2.5810 C.ar 1 <0> 0.0000 5 C5 2.4506 3.3794 -1.7804 C.ar 1 <0> 0.0000 6 C6 1.7294 2.4329 -1.0474 C.ar 1 <0> 0.0000 7 C7 2.0922 1.0747 -1.1038 C.ar 1 <0> 0.0000 8 O1 0.6920 2.8653 -0.2685 O.3 1 <0> 0.0000 9 N1 1.4184 0.1124 -0.3676 N.2 1 <0> 0.0000 10 C8 -0.7978 1.0381 -0.7558 C.ar 1 <0> 0.0000 11 C9 -0.4689 2.4003 -0.8236 C.ar 1 <0> 0.0000 12 C10 -1.3265 3.2882 -1.4821 C.ar 1 <0> 0.0000 13 C11 -2.4997 2.8221 -2.0845 C.ar 1 <0> 0.0000 14 C12 -2.8169 1.4655 -2.0310 C.ar 1 <0> 0.0000 15 C13 -1.9713 0.5818 -1.3672 C.ar 1 <0> 0.0000 16 C14 0.5168 -2.0114 1.0921 C.3 1 <0> 0.0000 17 N2 -0.3555 -0.8830 0.7777 N.pl3 1 <0> 0.0000 18 C15 -0.2807 -3.1813 1.6686 C.3 1 <0> 0.0000 19 C16 -1.3569 -0.4702 1.7587 C.3 1 <0> 0.0000 20 C17 -2.1307 -1.6719 2.2954 C.3 1 <0> 0.0000 21 N3 -1.2029 -2.7479 2.7715 N.4 1 <0> 0.0000 22 C18 -1.9837 -3.9166 3.2794 C.3 1 <0> 0.0000 23 H1 -0.6469 -2.3795 3.5273 H 1 <0> 0.0000 24 Cl1 -4.2367 0.8346 -2.7747 Cl 1 <0> 0.0000 25 H2 3.4675 -0.3689 -1.9589 H 1 <0> 0.0000 26 H3 4.7296 1.3260 -3.2760 H 1 <0> 0.0000 27 H4 4.0858 3.7354 -3.1608 H 1 <0> 0.0000 28 H5 2.1706 4.4448 -1.7290 H 1 <0> 0.0000 29 H6 -1.0679 4.3598 -1.5391 H 1 <0> 0.0000 30 H7 -3.1670 3.5243 -2.6123 H 1 <0> 0.0000 31 H8 -2.2232 -0.4909 -1.3441 H 1 <0> 0.0000 32 H9 1.0585 -2.3720 0.1866 H 1 <0> 0.0000 33 H10 1.2952 -1.7066 1.8304 H 1 <0> 0.0000 34 H11 0.4251 -3.9658 2.0287 H 1 <0> 0.0000 35 H12 -0.8737 -3.6451 0.8456 H 1 <0> 0.0000 36 H13 -0.8651 0.0554 2.6101 H 1 <0> 0.0000 37 H14 -2.0887 0.2527 1.3325 H 1 <0> 0.0000 38 H15 -2.7874 -2.0668 1.4851 H 1 <0> 0.0000 39 H16 -2.8067 -1.3387 3.1171 H 1 <0> 0.0000 40 H17 -2.6562 -3.6217 4.1162 H 1 <0> 0.0000 41 H18 -2.6176 -4.3639 2.4816 H 1 <0> 0.0000 42 H19 -1.3115 -4.7171 3.6624 H 1 <0> 0.0000 @BOND 1 1 9 2 2 1 10 1 3 1 17 1 4 2 3 ar 5 2 7 ar 6 2 25 1 7 3 4 ar 8 3 26 1 9 4 5 ar 10 4 27 1 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 8 1 15 7 9 1 16 8 11 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 12 13 ar 21 12 29 1 22 13 14 ar 23 13 30 1 24 14 15 ar 25 14 24 1 26 15 31 1 27 16 17 1 28 16 18 1 29 16 32 1 30 16 33 1 31 17 19 1 32 18 21 1 33 18 34 1 34 18 35 1 35 19 20 1 36 19 36 1 37 19 37 1 38 20 21 1 39 20 38 1 40 20 39 1 41 21 22 1 42 21 23 1 43 22 40 1 44 22 41 1 45 22 42 1 @MOLECULE cpd_08 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 O1 -0.1754 -1.1129 0.4674 O.3 1 <0> 0.0000 2 C1 3.1514 0.7958 -2.3846 C.ar 1 <0> 0.0000 3 C2 3.8314 1.7925 -3.0848 C.ar 1 <0> 0.0000 4 C3 3.6231 3.1326 -2.7671 C.ar 1 <0> 0.0000 5 C4 2.7296 3.4702 -1.7510 C.ar 1 <0> 0.0000 6 C5 2.0447 2.4737 -1.0506 C.ar 1 <0> 0.0000 7 C6 2.2452 1.1202 -1.3658 C.ar 1 <0> 0.0000 8 S1 0.9517 2.9767 0.2470 S.3 1 <0> 0.0000 9 C7 1.6045 0.0224 -0.6156 C.2 1 <0> 0.0000 10 C8 0.3274 -0.0212 -0.1943 C.2 1 <0> 0.0000 11 C9 -0.6756 0.9548 -0.6686 C.ar 1 <0> 0.0000 12 C10 -0.4928 2.3374 -0.5397 C.ar 1 <0> 0.0000 13 C11 -1.4424 3.2281 -1.0477 C.ar 1 <0> 0.0000 14 C12 -2.5859 2.7472 -1.6898 C.ar 1 <0> 0.0000 15 C13 -2.7835 1.3734 -1.8064 C.ar 1 <0> 0.0000 16 C14 -1.8358 0.4852 -1.3000 C.ar 1 <0> 0.0000 17 Cl1 -4.1957 0.7587 -2.5737 Cl 1 <0> 0.0000 18 C15 0.6680 -2.0445 1.1320 C.3 1 <0> 0.0000 19 C16 -0.1827 -3.1968 1.6772 C.3 1 <0> 0.0000 20 C17 -2.2434 -1.9220 2.2593 C.3 1 <0> 0.0000 21 N1 -1.1808 -2.8543 2.7456 N.4 1 <0> 0.0000 22 C18 -1.8230 -4.1092 3.2462 C.3 1 <0> 0.0000 23 H1 -0.6912 -2.4096 3.5063 H 1 <0> 0.0000 24 H2 3.3365 -0.2606 -2.6423 H 1 <0> 0.0000 25 H3 4.5399 1.5213 -3.8866 H 1 <0> 0.0000 26 H4 4.1634 3.9232 -3.3162 H 1 <0> 0.0000 27 H5 2.5702 4.5315 -1.4964 H 1 <0> 0.0000 28 H6 2.2678 -0.8294 -0.4009 H 1 <0> 0.0000 29 H7 -1.2842 4.3159 -0.9495 H 1 <0> 0.0000 30 H8 -3.3321 3.4520 -2.0943 H 1 <0> 0.0000 31 H9 -1.9955 -0.5977 -1.4245 H 1 <0> 0.0000 32 H10 1.4099 -2.4700 0.4226 H 1 <0> 0.0000 33 H11 1.2198 -1.5392 1.9542 H 1 <0> 0.0000 34 H12 -0.7031 -3.6848 0.8198 H 1 <0> 0.0000 35 H13 0.5224 -3.9648 2.0762 H 1 <0> 0.0000 36 H14 -3.0366 -1.7856 3.0283 H 1 <0> 0.0000 37 H15 -1.8471 -0.9068 2.0436 H 1 <0> 0.0000 38 H16 -2.7373 -2.3048 1.3384 H 1 <0> 0.0000 39 H17 -2.5432 -3.8979 4.0684 H 1 <0> 0.0000 40 H18 -2.3810 -4.6333 2.4381 H 1 <0> 0.0000 41 H19 -1.0676 -4.8207 3.6491 H 1 <0> 0.0000 @BOND 1 1 18 1 2 1 10 1 3 2 3 ar 4 2 7 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 7 ar 13 6 8 1 14 7 9 1 15 8 12 1 16 9 10 2 17 9 28 1 18 10 11 1 19 11 12 ar 20 11 16 ar 21 12 13 ar 22 13 14 ar 23 13 29 1 24 14 15 ar 25 14 30 1 26 15 16 ar 27 15 17 1 28 16 31 1 29 18 19 1 30 18 32 1 31 18 33 1 32 19 21 1 33 19 34 1 34 19 35 1 35 20 21 1 36 20 36 1 37 20 37 1 38 20 38 1 39 21 23 1 40 21 22 1 41 22 39 1 42 22 40 1 43 22 41 1 @MOLECULE cpd_09 47 50 0 0 0 SMALL NO_CHARGES @ATOM 1 Cl1 -4.5979 1.4936 -2.2045 Cl 1 <0> 0.0000 2 C1 -2.9743 1.7003 -1.6734 C.ar 1 <0> 0.0000 3 C2 -2.3810 2.9631 -1.6785 C.ar 1 <0> 0.0000 4 C3 -1.0632 3.1045 -1.2383 C.ar 1 <0> 0.0000 5 C4 -0.3619 1.9823 -0.7954 C.ar 1 <0> 0.0000 6 C5 -0.9366 0.7673 -0.7791 C.ar 1 <0> 0.0000 7 C6 -2.2482 0.5959 -1.2252 C.ar 1 <0> 0.0000 8 C7 1.0760 1.9499 -0.2944 C.3 1 <0> 0.0000 9 C8 0.0167 -0.2908 -0.2480 C.3 1 <0> 0.0000 10 C9 1.1219 0.5696 0.4223 C.3 1 <0> 0.0000 11 C10 2.1327 2.1483 -1.3596 C.ar 1 <0> 0.0000 12 N1 -0.6307 -1.2595 0.6508 N.3 1 <0> 0.0000 13 C11 2.8931 3.3271 -1.3685 C.ar 1 <0> 0.0000 14 C12 3.8668 3.5445 -2.3434 C.ar 1 <0> 0.0000 15 C13 4.0999 2.5840 -3.3252 C.ar 1 <0> 0.0000 16 C14 3.3525 1.4083 -3.3305 C.ar 1 <0> 0.0000 17 C15 2.3767 1.1937 -2.3564 C.ar 1 <0> 0.0000 18 C16 -1.3614 -0.7103 1.7969 C.3 1 <0> 0.0000 19 C17 0.2544 -2.3502 1.0570 C.3 1 <0> 0.0000 20 C18 -0.5363 -3.4672 1.7524 C.3 1 <0> 0.0000 21 C19 -2.1867 -1.8041 2.4874 C.3 1 <0> 0.0000 22 N2 -1.3185 -2.9452 2.9170 N.4 1 <0> 0.0000 23 C20 -2.1422 -4.0320 3.5266 C.3 1 <0> 0.0000 24 H1 -2.9455 3.8413 -2.0339 H 1 <0> 0.0000 25 H2 -0.5760 4.0945 -1.2492 H 1 <0> 0.0000 26 H3 -2.7098 -0.4040 -1.2272 H 1 <0> 0.0000 27 H4 1.1919 2.7472 0.4776 H 1 <0> 0.0000 28 H5 0.4319 -0.8380 -1.1211 H 1 <0> 0.0000 29 H6 2.1252 0.0927 0.3669 H 1 <0> 0.0000 30 H7 0.8947 0.7258 1.5002 H 1 <0> 0.0000 31 H8 2.7240 4.1035 -0.6035 H 1 <0> 0.0000 32 H9 4.4541 4.4786 -2.3384 H 1 <0> 0.0000 33 H10 4.8691 2.7562 -4.0972 H 1 <0> 0.0000 34 H11 3.5301 0.6501 -4.1120 H 1 <0> 0.0000 35 H12 1.7914 0.2631 -2.3960 H 1 <0> 0.0000 36 H13 -0.6594 -0.2600 2.5290 H 1 <0> 0.0000 37 H14 -2.0447 0.0989 1.4659 H 1 <0> 0.0000 38 H15 0.7635 -2.7722 0.1640 H 1 <0> 0.0000 39 H16 1.0495 -1.9677 1.7319 H 1 <0> 0.0000 40 H17 0.1666 -4.2690 2.0786 H 1 <0> 0.0000 41 H18 -1.2240 -3.9330 1.0083 H 1 <0> 0.0000 42 H19 -2.9716 -2.1615 1.7806 H 1 <0> 0.0000 43 H20 -2.7225 -1.3667 3.3620 H 1 <0> 0.0000 44 H21 -2.7099 -3.6623 4.4101 H 1 <0> 0.0000 45 H22 -2.8801 -4.4426 2.8017 H 1 <0> 0.0000 46 H23 -1.5052 -4.8771 3.8723 H 1 <0> 0.0000 47 H24 -0.6704 -2.6093 3.6122 H 1 <0> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 24 1 6 4 5 ar 7 4 25 1 8 5 6 ar 9 5 8 1 10 6 7 ar 11 6 9 1 12 7 26 1 13 8 11 1 14 8 10 1 15 8 27 1 16 9 12 1 17 9 10 1 18 9 28 1 19 10 29 1 20 10 30 1 21 11 13 ar 22 11 17 ar 23 12 18 1 24 12 19 1 25 13 14 ar 26 13 31 1 27 14 15 ar 28 14 32 1 29 15 16 ar 30 15 33 1 31 16 17 ar 32 16 34 1 33 17 35 1 34 18 21 1 35 18 36 1 36 18 37 1 37 19 20 1 38 19 38 1 39 19 39 1 40 20 22 1 41 20 40 1 42 20 41 1 43 21 22 1 44 21 42 1 45 21 43 1 46 22 23 1 47 23 44 1 48 23 45 1 49 23 46 1 50 22 47 1 @MOLECULE cpd_10 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 0.2530 -0.4984 1.4928 C.3 1 <0> 0.0000 2 C2 1.1275 -0.0138 0.3606 C.2 1 <0> 0.0000 3 C3 -0.4866 1.3197 -0.8173 C.ar 1 <0> 0.0000 4 C4 -0.7399 2.6512 -1.1837 C.ar 1 <0> 0.0000 5 C5 -2.0582 3.1124 -1.2932 C.ar 1 <0> 0.0000 6 C6 -3.1343 2.2324 -1.1716 C.ar 1 <0> 0.0000 7 Cl1 -4.1806 -0.2566 -0.8640 Cl 1 <0> 0.0000 8 S1 0.5045 3.8369 -1.6095 S.3 1 <0> 0.0000 9 C7 3.0205 3.3613 -2.4200 C.ar 1 <0> 0.0000 10 C8 1.9191 2.7876 -1.7756 C.ar 1 <0> 0.0000 11 C9 0.8229 0.8348 -0.6496 C.2 1 <0> 0.0000 12 C10 1.9384 1.4355 -1.4109 C.ar 1 <0> 0.0000 13 C11 4.1388 1.2307 -2.4427 C.ar 1 <0> 0.0000 14 C12 4.1200 2.5820 -2.7746 C.ar 1 <0> 0.0000 15 C13 3.0620 0.6665 -1.7590 C.ar 1 <0> 0.0000 16 C14 -1.5802 0.4393 -0.7557 C.ar 1 <0> 0.0000 17 C15 -2.8887 0.8843 -0.9335 C.ar 1 <0> 0.0000 18 C16 0.0108 -2.0220 1.4538 C.3 1 <0> 0.0000 19 N1 -0.9299 -2.5464 2.5027 N.4 1 <0> 0.0000 20 C17 -0.9528 -4.0411 2.4608 C.3 1 <0> 0.0000 21 C18 -2.3224 -2.0273 2.3223 C.3 1 <0> 0.0000 22 H1 -0.5942 -2.2502 3.4058 H 1 <0> 0.0000 23 H2 0.7527 -0.2350 2.4537 H 1 <0> 0.0000 24 H3 -0.7078 0.0547 1.5085 H 1 <0> 0.0000 25 H4 2.1864 -0.3086 0.4760 H 1 <0> 0.0000 26 H5 -2.2516 4.1688 -1.5502 H 1 <0> 0.0000 27 H6 -4.1669 2.5966 -1.3070 H 1 <0> 0.0000 28 H7 2.9974 4.4258 -2.7099 H 1 <0> 0.0000 29 H8 5.0080 0.6096 -2.7203 H 1 <0> 0.0000 30 H9 4.9705 3.0346 -3.3135 H 1 <0> 0.0000 31 H10 3.1042 -0.4074 -1.5158 H 1 <0> 0.0000 32 H11 -1.4123 -0.6363 -0.6085 H 1 <0> 0.0000 33 H12 -0.3632 -2.3062 0.4437 H 1 <0> 0.0000 34 H13 1.0016 -2.5240 1.5610 H 1 <0> 0.0000 35 H14 -1.6197 -4.4595 3.2478 H 1 <0> 0.0000 36 H15 -1.3164 -4.4168 1.4782 H 1 <0> 0.0000 37 H16 0.0613 -4.4685 2.6294 H 1 <0> 0.0000 38 H17 -3.0122 -2.4528 3.0853 H 1 <0> 0.0000 39 H18 -2.3745 -0.9219 2.4256 H 1 <0> 0.0000 40 H19 -2.7286 -2.2932 1.3210 H 1 <0> 0.0000 @BOND 1 1 2 1 2 1 18 1 3 1 23 1 4 1 24 1 5 2 11 2 6 2 25 1 7 3 16 ar 8 3 4 ar 9 3 11 1 10 4 5 ar 11 4 8 1 12 5 6 ar 13 5 26 1 14 6 17 ar 15 6 27 1 16 7 17 1 17 8 10 1 18 9 10 ar 19 9 14 ar 20 9 28 1 21 10 12 ar 22 11 12 1 23 12 15 ar 24 13 14 ar 25 13 15 ar 26 13 29 1 27 14 30 1 28 15 31 1 29 16 17 ar 30 16 32 1 31 18 19 1 32 18 33 1 33 18 34 1 34 19 20 1 35 19 21 1 36 19 22 1 37 20 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @MOLECULE cpd_11 42 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 0.1038 0.0624 -0.0757 C.2 1 <0> 0.0000 2 C2 3.1710 0.6920 -1.9072 C.ar 1 <0> 0.0000 3 C3 3.8807 1.6396 -2.6449 C.ar 1 <0> 0.0000 4 C4 3.5220 2.9848 -2.5810 C.ar 1 <0> 0.0000 5 C5 2.4506 3.3794 -1.7804 C.ar 1 <0> 0.0000 6 C6 1.7294 2.4329 -1.0474 C.ar 1 <0> 0.0000 7 C7 2.0922 1.0747 -1.1038 C.ar 1 <0> 0.0000 8 O1 0.6920 2.8653 -0.2685 O.3 1 <0> 0.0000 9 N1 1.4184 0.1124 -0.3676 N.2 1 <0> 0.0000 10 C8 -0.7978 1.0381 -0.7558 C.ar 1 <0> 0.0000 11 C9 -0.4689 2.4003 -0.8236 C.ar 1 <0> 0.0000 12 C10 -1.3265 3.2882 -1.4821 C.ar 1 <0> 0.0000 13 C11 -2.4997 2.8221 -2.0845 C.ar 1 <0> 0.0000 14 C12 -2.8169 1.4655 -2.0310 C.ar 1 <0> 0.0000 15 C13 -1.9713 0.5818 -1.3672 C.ar 1 <0> 0.0000 16 C14 0.5168 -2.0114 1.0921 C.3 1 <0> 0.0000 17 N2 -0.3555 -0.8830 0.7777 N.pl3 1 <0> 0.0000 18 C15 -0.2807 -3.1813 1.6686 C.3 1 <0> 0.0000 19 C16 -1.3569 -0.4702 1.7587 C.3 1 <0> 0.0000 20 C17 -2.1307 -1.6719 2.2954 C.3 1 <0> 0.0000 21 N3 -1.2029 -2.7479 2.7715 N.4 1 <0> 0.0000 22 C18 -1.9837 -3.9166 3.2794 C.3 1 <0> 0.0000 23 H1 -0.6469 -2.3795 3.5273 H 1 <0> 0.0000 24 H2 -3.7203 1.0999 -2.5056 H 1 <0> 0.0000 25 H3 3.4675 -0.3689 -1.9589 H 1 <0> 0.0000 26 Cl1 5.2064 1.1499 -3.6305 Cl 1 <0> 0.0000 27 H4 4.0858 3.7354 -3.1608 H 1 <0> 0.0000 28 H5 2.1706 4.4448 -1.7290 H 1 <0> 0.0000 29 H6 -1.0679 4.3598 -1.5391 H 1 <0> 0.0000 30 H7 -3.1670 3.5243 -2.6123 H 1 <0> 0.0000 31 H8 -2.2232 -0.4909 -1.3441 H 1 <0> 0.0000 32 H9 1.0585 -2.3720 0.1866 H 1 <0> 0.0000 33 H10 1.2952 -1.7066 1.8304 H 1 <0> 0.0000 34 H11 0.4251 -3.9658 2.0287 H 1 <0> 0.0000 35 H12 -0.8737 -3.6451 0.8456 H 1 <0> 0.0000 36 H13 -0.8651 0.0554 2.6101 H 1 <0> 0.0000 37 H14 -2.0887 0.2527 1.3325 H 1 <0> 0.0000 38 H15 -2.7874 -2.0668 1.4851 H 1 <0> 0.0000 39 H16 -2.8067 -1.3387 3.1171 H 1 <0> 0.0000 40 H17 -2.6562 -3.6217 4.1162 H 1 <0> 0.0000 41 H18 -2.6176 -4.3639 2.4816 H 1 <0> 0.0000 42 H19 -1.3115 -4.7171 3.6624 H 1 <0> 0.0000 @BOND 1 1 9 2 2 1 10 1 3 1 17 1 4 2 3 ar 5 2 7 ar 6 2 25 1 7 3 4 ar 8 3 26 1 9 4 5 ar 10 4 27 1 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 8 1 15 7 9 1 16 8 11 1 17 10 15 ar 18 10 11 ar 19 11 12 ar 20 12 13 ar 21 12 29 1 22 13 14 ar 23 13 30 1 24 14 15 ar 25 14 24 1 26 15 31 1 27 16 17 1 28 16 18 1 29 16 32 1 30 16 33 1 31 17 19 1 32 18 21 1 33 18 34 1 34 18 35 1 35 19 20 1 36 19 36 1 37 19 37 1 38 20 21 1 39 20 38 1 40 20 39 1 41 21 22 1 42 21 23 1 43 22 40 1 44 22 41 1 45 22 42 1 @MOLECULE cpd_12 52 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.3108 2.0804 -1.1314 C.ar 1 <0> 0.0000 2 C2 -1.1229 1.0360 -0.7506 C.ar 1 <0> 0.0000 3 C3 -2.4718 1.0254 -1.1028 C.ar 1 <0> 0.0000 4 C4 -2.9888 2.0995 -1.8366 C.ar 1 <0> 0.0000 5 C5 -2.1601 3.1622 -2.2106 C.ar 1 <0> 0.0000 6 C6 -0.8071 3.1562 -1.8625 C.ar 1 <0> 0.0000 7 C7 -0.3581 0.1045 -0.0045 C.2 1 <0> 0.0000 8 C8 0.9282 0.6018 0.0379 C.2 1 <0> 0.0000 9 N1 0.9410 1.7936 -0.6462 N.pl3 1 <0> 0.0000 10 C9 -0.8896 -1.1584 0.6197 C.3 1 <0> 0.0000 11 C10 0.2159 -2.1261 1.0733 C.3 1 <0> 0.0000 12 C11 -0.3618 -3.3460 1.8109 C.3 1 <0> 0.0000 13 N2 -1.1923 -2.9584 2.9998 N.4 1 <0> 0.0000 14 C12 -2.2855 -2.0301 2.5615 C.3 1 <0> 0.0000 15 C13 -1.7470 -0.7896 1.8398 C.3 1 <0> 0.0000 16 C14 -1.7385 -4.1900 3.6725 C.3 1 <0> 0.0000 17 Cl1 -2.8177 4.4935 -3.1197 Cl 1 <0> 0.0000 18 C15 -2.6555 -3.9301 4.8803 C.3 1 <0> 0.0000 19 C16 -1.9261 -3.3917 6.1363 C.3 1 <0> 0.0000 20 C17 -3.3627 -5.2058 5.3960 C.3 1 <0> 0.0000 21 C18 -3.6633 -4.8261 6.8334 C.ar 1 <0> 0.0000 22 C19 -4.6380 -5.3607 7.6758 C.ar 1 <0> 0.0000 23 C20 -2.8651 -3.8269 7.2454 C.ar 1 <0> 0.0000 24 C21 -4.7736 -4.8583 8.9706 C.ar 1 <0> 0.0000 25 C22 -2.9824 -3.3009 8.5309 C.ar 1 <0> 0.0000 26 C23 -3.9399 -3.8238 9.4017 C.ar 1 <0> 0.0000 27 H1 -3.1291 0.1906 -0.8141 H 1 <0> 0.0000 28 H2 -4.0361 2.1076 -2.1163 H 1 <0> 0.0000 29 H3 -0.1483 3.9894 -2.1581 H 1 <0> 0.0000 30 H4 1.8311 0.1969 0.5084 H 1 <0> 0.0000 31 H5 1.7919 2.3975 -0.7683 H 1 <0> 0.0000 32 H6 -1.5283 -1.6793 -0.1322 H 1 <0> 0.0000 33 H7 0.8065 -2.4659 0.1897 H 1 <0> 0.0000 34 H8 0.9258 -1.6021 1.7546 H 1 <0> 0.0000 35 H9 0.4795 -4.0063 2.1274 H 1 <0> 0.0000 36 H10 -0.9728 -3.9394 1.0915 H 1 <0> 0.0000 37 H11 -2.9936 -2.5618 1.8840 H 1 <0> 0.0000 38 H12 -2.8832 -1.6751 3.4310 H 1 <0> 0.0000 39 H13 -1.1404 -0.1845 2.5537 H 1 <0> 0.0000 40 H14 -2.6023 -0.1461 1.5324 H 1 <0> 0.0000 41 H15 -0.8997 -4.8507 3.9962 H 1 <0> 0.0000 42 H16 -2.3214 -4.7813 2.9275 H 1 <0> 0.0000 43 H17 -3.4611 -3.2098 4.6040 H 1 <0> 0.0000 44 H18 -1.7996 -2.2878 6.1014 H 1 <0> 0.0000 45 H19 -0.9299 -3.8697 6.2683 H 1 <0> 0.0000 46 H20 -2.6860 -6.0894 5.3662 H 1 <0> 0.0000 47 H21 -4.2834 -5.4337 4.8152 H 1 <0> 0.0000 48 H22 -5.2929 -6.1745 7.3249 H 1 <0> 0.0000 49 H23 -5.5347 -5.2753 9.6516 H 1 <0> 0.0000 50 H24 -2.3258 -2.4782 8.8593 H 1 <0> 0.0000 51 H25 -4.0425 -3.4203 10.4230 H 1 <0> 0.0000 52 H26 -0.6065 -2.4712 3.6597 H 1 <0> 0.0000 @BOND 1 8 9 1 2 12 13 1 3 1 2 ar 4 1 6 ar 5 1 9 1 6 2 3 ar 7 2 7 1 8 3 27 1 9 3 4 ar 10 4 28 1 11 4 5 ar 12 5 17 1 13 5 6 ar 14 6 29 1 15 7 10 1 16 7 8 2 17 8 30 1 18 9 31 1 19 10 32 1 20 10 11 1 21 10 15 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 36 1 26 12 35 1 27 13 16 1 28 13 14 1 29 13 52 1 30 14 37 1 31 14 38 1 32 14 15 1 33 15 40 1 34 15 39 1 35 16 42 1 36 16 41 1 37 16 18 1 38 18 20 1 39 18 43 1 40 18 19 1 41 19 23 1 42 19 45 1 43 19 44 1 44 20 47 1 45 20 46 1 46 20 21 1 47 21 22 ar 48 21 23 ar 49 22 48 1 50 22 24 ar 51 23 25 ar 52 24 49 1 53 24 26 ar 54 25 26 ar 55 25 50 1 56 26 51 1 @MOLECULE cpd_13 55 58 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -1.4235 0.4865 -0.1665 C.ar 1 <0> 0.0000 2 C2 -2.5439 0.8671 -0.8967 C.ar 1 <0> 0.0000 3 C3 -2.4801 1.9836 -1.7257 C.ar 1 <0> 0.0000 4 C4 -1.2822 2.7000 -1.8585 C.ar 1 <0> 0.0000 5 C5 -0.1525 2.2917 -1.1402 C.ar 1 <0> 0.0000 6 C6 -0.2207 1.1918 -0.2853 C.ar 1 <0> 0.0000 7 N1 -1.5423 -0.6038 0.7088 N.pl3 1 <0> 0.0000 8 C7 -0.4423 -1.5834 0.7723 C.3 1 <0> 0.0000 9 C8 -0.9012 -2.8644 1.4966 C.3 1 <0> 0.0000 10 N2 -1.4781 -2.5420 2.8302 N.4 1 <0> 0.0000 11 C9 -2.6472 -1.6349 2.6841 C.3 1 <0> 0.0000 12 C10 -2.2563 -0.3275 1.9669 C.3 1 <0> 0.0000 13 C11 -1.8293 -3.8063 3.5294 C.3 1 <0> 0.0000 14 C12 -2.3471 -3.6071 4.9798 C.3 1 <0> 0.0000 15 C13 -2.6067 -4.9728 5.6618 C.3 1 <0> 0.0000 16 C14 -3.2419 -4.7963 7.0510 C.ar 1 <0> 0.0000 17 C15 -4.4231 -5.4764 7.3715 C.ar 1 <0> 0.0000 18 C16 -5.0641 -6.4304 6.3606 C.3 1 <0> 0.0000 19 C17 -4.0128 -6.8834 5.3244 C.3 1 <0> 0.0000 20 O1 -3.4482 -5.7028 4.7483 O.3 1 <0> 0.0000 21 C18 -2.6453 -3.9678 8.0095 C.ar 1 <0> 0.0000 22 C19 -3.2417 -3.7851 9.2595 C.ar 1 <0> 0.0000 23 C20 -4.4310 -4.4492 9.5679 C.ar 1 <0> 0.0000 24 C21 -5.0209 -5.2916 8.6224 C.ar 1 <0> 0.0000 25 O2 -1.1802 3.8192 -2.6929 O.3 1 <0> 0.0000 26 H1 -2.5900 -4.3384 2.9351 H 1 <0> 0.0000 27 H2 -0.9387 -4.4555 3.5909 H 1 <0> 0.0000 28 H3 -1.6064 -3.0052 5.5276 H 1 <0> 0.0000 29 H4 -3.3132 -3.0822 4.9944 H 1 <0> 0.0000 30 H5 -1.6564 -5.5161 5.7880 H 1 <0> 0.0000 31 H6 -5.4813 -7.3145 6.8680 H 1 <0> 0.0000 32 H7 -5.8808 -5.8903 5.8548 H 1 <0> 0.0000 33 H8 -3.2339 -7.5170 5.7788 H 1 <0> 0.0000 34 H9 -4.5037 -7.4527 4.5195 H 1 <0> 0.0000 35 H10 -1.7104 -3.4608 7.8004 H 1 <0> 0.0000 36 H11 -2.7797 -3.1291 9.9909 H 1 <0> 0.0000 37 H12 -4.8939 -4.3125 10.5399 H 1 <0> 0.0000 38 H13 -5.9466 -5.8040 8.8636 H 1 <0> 0.0000 39 H14 -3.4668 0.3013 -0.8121 H 1 <0> 0.0000 40 H15 -3.3954 2.2459 -2.2382 H 1 <0> 0.0000 41 H16 0.7834 2.8324 -1.2435 H 1 <0> 0.0000 42 H17 0.6589 0.9046 0.2793 H 1 <0> 0.0000 43 H18 0.4142 -1.1604 1.3182 H 1 <0> 0.0000 44 H19 -0.1241 -1.8334 -0.2545 H 1 <0> 0.0000 45 H20 -0.0204 -3.5251 1.5836 H 1 <0> 0.0000 46 H21 -1.6454 -3.3764 0.8634 H 1 <0> 0.0000 47 H22 -3.0655 -1.3100 3.6496 H 1 <0> 0.0000 48 H23 -3.4491 -2.1351 2.1148 H 1 <0> 0.0000 49 H24 -1.6129 0.2997 2.6038 H 1 <0> 0.0000 50 H25 -3.1818 0.2367 1.7548 H 1 <0> 0.0000 51 C22 -2.3483 4.2315 -3.4161 C.3 1 <0> 0.0000 52 H26 -2.1113 5.1136 -4.0232 H 1 <0> 0.0000 53 H27 -3.1505 4.5022 -2.7110 H 1 <0> 0.0000 54 H28 -2.6756 3.4253 -4.0919 H 1 <0> 0.0000 55 H29 -0.7788 -2.0633 3.3761 H 1 <0> 0.0000 @BOND 1 9 10 1 2 1 7 1 3 1 2 ar 4 1 6 ar 5 2 39 1 6 2 3 ar 7 3 40 1 8 3 4 ar 9 4 5 ar 10 4 25 1 11 5 6 ar 12 5 41 1 13 6 42 1 14 7 8 1 15 7 12 1 16 8 44 1 17 8 9 1 18 8 43 1 19 9 46 1 20 9 45 1 21 10 13 1 22 10 11 1 23 10 55 1 24 11 48 1 25 11 12 1 26 11 47 1 27 12 50 1 28 12 49 1 29 13 26 1 30 13 27 1 31 13 14 1 32 14 15 1 33 14 29 1 34 14 28 1 35 15 20 1 36 15 30 1 37 15 16 1 38 16 17 ar 39 16 21 ar 40 17 18 1 41 17 24 ar 42 18 19 1 43 18 31 1 44 18 32 1 45 19 34 1 46 19 33 1 47 19 20 1 48 21 35 1 49 21 22 ar 50 22 23 ar 51 22 36 1 52 23 24 ar 53 23 37 1 54 24 38 1 55 25 51 1 56 51 52 1 57 51 53 1 58 51 54 1 @MOLECULE cpd_14 57 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 0.9759 -1.4835 1.5038 C.3 1 <0> 0.0000 2 C2 0.2422 -2.8418 1.5194 C.3 1 <0> 0.0000 3 N1 -0.7148 -3.1027 2.6534 N.4 1 <0> 0.0000 4 C3 -2.0948 -2.5796 2.3677 C.3 1 <0> 0.0000 5 C4 -3.0873 -2.8597 3.5103 C.3 1 <0> 0.0000 6 C5 -3.1391 -4.3447 3.8941 C.3 1 <0> 0.0000 7 C6 -1.7314 -4.9193 4.0953 C.3 1 <0> 0.0000 8 C7 -0.7914 -4.5767 2.9284 C.3 1 <0> 0.0000 9 N2 -4.0361 -4.6118 5.0243 N.pl3 1 <0> 0.0000 10 C8 -3.8389 -5.1320 2.7741 C.2 1 <0> 0.0000 11 C9 -5.1948 -5.4541 4.7271 C.3 1 <0> 0.0000 12 C10 -3.9110 -4.1554 6.3531 C.ar 1 <0> 0.0000 13 C11 -2.8505 -3.3368 6.7816 C.ar 1 <0> 0.0000 14 C12 -4.8635 -4.5071 7.3288 C.ar 1 <0> 0.0000 15 C13 -2.7450 -2.8965 8.1020 C.ar 1 <0> 0.0000 16 N3 -4.9567 -5.7053 3.3243 N.am 1 <0> 0.0000 17 H1 1.7334 -1.5136 0.6843 H 1 <0> 0.0000 18 H2 1.5599 -1.3787 2.4462 H 1 <0> 0.0000 19 H3 -0.2651 -3.0045 0.5416 H 1 <0> 0.0000 20 H4 1.0458 -3.6156 1.5553 H 1 <0> 0.0000 21 H5 -2.0734 -1.4817 2.1970 H 1 <0> 0.0000 22 H6 -2.4841 -3.0178 1.4224 H 1 <0> 0.0000 23 H7 -2.8030 -2.2328 4.3813 H 1 <0> 0.0000 24 H8 -4.1038 -2.5158 3.2110 H 1 <0> 0.0000 25 H9 -1.2771 -4.5430 5.0351 H 1 <0> 0.0000 26 H10 -1.7918 -6.0257 4.2122 H 1 <0> 0.0000 27 H11 0.2225 -4.9702 3.1787 H 1 <0> 0.0000 28 H12 -1.1081 -5.1245 2.0133 H 1 <0> 0.0000 29 H13 -2.0632 -3.0113 6.0930 H 1 <0> 0.0000 30 H14 -5.7276 -5.1428 7.0843 H 1 <0> 0.0000 31 H15 -1.9007 -2.2547 8.4080 H 1 <0> 0.0000 32 H16 -6.1625 -4.9232 4.8762 H 1 <0> 0.0000 33 H17 -5.1963 -6.4054 5.3050 H 1 <0> 0.0000 34 H18 -5.5671 -6.2805 2.7287 H 1 <0> 0.0000 35 C14 -4.7632 -4.0694 8.6487 C.ar 1 <0> 0.0000 36 C15 -3.7019 -3.2612 9.0418 C.ar 1 <0> 0.0000 37 H19 -5.5274 -4.3643 9.3884 H 1 <0> 0.0000 38 H20 -3.6210 -2.9159 10.0865 H 1 <0> 0.0000 39 O1 -3.4269 -5.2571 1.4422 O.2 1 <0> 0.0000 40 C16 -1.2904 0.6853 -0.3161 C.ar 1 <0> 0.0000 41 C17 -0.9081 1.9644 0.1120 C.ar 1 <0> 0.0000 42 C18 -1.5712 3.0902 -0.3769 C.ar 1 <0> 0.0000 43 C19 -2.6010 2.9492 -1.3070 C.ar 1 <0> 0.0000 44 C20 -2.9692 1.6791 -1.7505 C.ar 1 <0> 0.0000 45 C21 -2.3149 0.5501 -1.2542 C.ar 1 <0> 0.0000 46 O2 0.1165 2.1435 0.9928 O.3 1 <0> 0.0000 47 O3 -0.6799 -0.4390 0.1581 O.3 1 <0> 0.0000 48 C22 0.9743 1.0196 1.0930 C.3 1 <0> 0.0000 49 C23 0.1196 -0.2303 1.3152 C.3 1 <0> 0.0000 50 H21 1.5620 0.9104 0.1513 H 1 <0> 0.0000 51 H22 1.6720 1.1549 1.9524 H 1 <0> 0.0000 52 H23 -0.5238 -0.0784 2.2097 H 1 <0> 0.0000 53 H24 -1.2714 4.0952 -0.0356 H 1 <0> 0.0000 54 H25 -3.1188 3.8425 -1.6973 H 1 <0> 0.0000 55 H26 -3.7794 1.5694 -2.4928 H 1 <0> 0.0000 56 H27 -2.6115 -0.4519 -1.6073 H 1 <0> 0.0000 57 H28 -0.3633 -2.6368 3.4752 H 1 <0> 0.0000 @BOND 1 2 3 1 2 1 2 1 3 1 17 1 4 1 18 1 5 1 49 1 6 2 19 1 7 2 20 1 8 3 8 1 9 3 4 1 10 3 57 1 11 4 22 1 12 4 5 1 13 4 21 1 14 5 6 1 15 5 24 1 16 5 23 1 17 6 10 1 18 6 7 1 19 6 9 1 20 7 26 1 21 7 8 1 22 7 25 1 23 8 28 1 24 8 27 1 25 9 11 1 26 9 12 1 27 10 39 2 28 10 16 am 29 11 16 1 30 11 33 1 31 11 32 1 32 12 14 ar 33 12 13 ar 34 13 29 1 35 13 15 ar 36 14 30 1 37 14 35 ar 38 15 36 ar 39 15 31 1 40 16 34 1 41 35 37 1 42 35 36 ar 43 36 38 1 44 40 45 ar 45 40 47 1 46 40 41 ar 47 41 42 ar 48 41 46 1 49 42 43 ar 50 42 53 1 51 43 44 ar 52 43 54 1 53 44 55 1 54 44 45 ar 55 45 56 1 56 46 48 1 57 47 49 1 58 48 50 1 59 48 51 1 60 48 49 1 61 49 52 1 @MOLECULE cpd_15 50 52 0 0 0 SMALL NO_CHARGES @ATOM 1 N1 -0.5741 -3.2133 2.4599 N.4 1 <0> 0.0000 2 C1 -0.3457 -0.9544 0.5193 C.3 1 <0> 0.0000 3 C2 0.8648 -1.5269 1.2564 C.3 1 <0> 0.0000 4 C3 0.6487 -3.0030 1.6170 C.3 1 <0> 0.0000 5 C4 -1.7737 -2.6562 1.7491 C.3 1 <0> 0.0000 6 C5 -1.5968 -1.1764 1.3703 C.3 1 <0> 0.0000 7 C6 -0.6968 -4.6783 2.7962 C.3 1 <0> 0.0000 8 C7 -3.2578 -4.4179 7.0318 C.ar 1 <0> 0.0000 9 C8 -4.3057 -5.0119 7.7411 C.ar 1 <0> 0.0000 10 C9 -2.6020 -3.3120 7.5882 C.ar 1 <0> 0.0000 11 C10 -4.6973 -4.5130 8.9829 C.ar 1 <0> 0.0000 12 C11 -2.9943 -2.8101 8.8307 C.ar 1 <0> 0.0000 13 C12 -4.0421 -3.4102 9.5284 C.ar 1 <0> 0.0000 14 H1 1.7760 -1.4243 0.6223 H 1 <0> 0.0000 15 H2 1.0572 -0.9427 2.1858 H 1 <0> 0.0000 16 H3 0.5718 -3.5927 0.6737 H 1 <0> 0.0000 17 H4 1.5561 -3.3774 2.1468 H 1 <0> 0.0000 18 H5 -1.9793 -3.2428 0.8226 H 1 <0> 0.0000 19 H6 -2.6841 -2.7259 2.3840 H 1 <0> 0.0000 20 H7 -2.5041 -0.8254 0.8292 H 1 <0> 0.0000 21 H8 -1.5302 -0.5656 2.3002 H 1 <0> 0.0000 22 H9 0.2394 -5.0087 3.3058 H 1 <0> 0.0000 23 H10 -0.7415 -5.2672 1.8504 H 1 <0> 0.0000 24 H11 -4.8286 -5.8852 7.3169 H 1 <0> 0.0000 25 H12 -1.7692 -2.8178 7.0680 H 1 <0> 0.0000 26 H13 -5.5262 -4.9887 9.5342 H 1 <0> 0.0000 27 H14 -2.4767 -1.9384 9.2663 H 1 <0> 0.0000 28 H15 -4.3522 -3.0136 10.5109 H 1 <0> 0.0000 29 O1 -0.1135 0.4410 0.3831 O.3 1 <0> 0.0000 30 H16 -0.4361 -1.4514 -0.4712 H 1 <0> 0.0000 31 C13 -0.9219 1.2319 -0.3848 C.ar 1 <0> 0.0000 32 C14 -0.8159 2.6110 -0.1781 C.ar 1 <0> 0.0000 33 C15 -1.8181 0.7589 -1.3505 C.ar 1 <0> 0.0000 34 C16 -1.5976 3.5051 -0.9117 C.ar 1 <0> 0.0000 35 C17 -2.6003 1.6513 -2.0854 C.ar 1 <0> 0.0000 36 C18 -2.4922 3.0240 -1.8654 C.ar 1 <0> 0.0000 37 H17 -0.1067 2.9997 0.5728 H 1 <0> 0.0000 38 H18 -1.9189 -0.3160 -1.5594 H 1 <0> 0.0000 39 H19 -1.5063 4.5913 -0.7391 H 1 <0> 0.0000 40 H20 -3.3032 1.2743 -2.8478 H 1 <0> 0.0000 41 H21 -3.1104 3.7283 -2.4490 H 1 <0> 0.0000 42 C19 -1.9456 -4.3693 5.0138 C.3 1 <0> 0.0000 43 C20 -1.8758 -5.1269 3.6803 C.3 1 <0> 0.0000 44 O2 -2.9455 -4.9703 5.8212 O.3 1 <0> 0.0000 45 H22 -2.1930 -3.3013 4.8357 H 1 <0> 0.0000 46 H23 -0.9616 -4.4278 5.5301 H 1 <0> 0.0000 47 H24 -1.7692 -6.2194 3.8819 H 1 <0> 0.0000 48 O3 -3.0693 -4.8959 2.9402 O.3 1 <0> 0.0000 49 H25 -3.7943 -5.3369 3.3843 H 1 <0> 0.0000 50 H26 -0.4634 -2.7053 3.3235 H 1 <0> 0.0000 @BOND 1 1 7 1 2 1 5 1 3 1 4 1 4 1 50 1 5 2 30 1 6 2 6 1 7 2 3 1 8 2 29 1 9 3 4 1 10 3 14 1 11 3 15 1 12 4 16 1 13 4 17 1 14 5 18 1 15 5 19 1 16 5 6 1 17 6 20 1 18 6 21 1 19 7 23 1 20 7 43 1 21 7 22 1 22 8 44 1 23 8 9 ar 24 8 10 ar 25 9 24 1 26 9 11 ar 27 10 25 1 28 10 12 ar 29 11 26 1 30 11 13 ar 31 12 13 ar 32 12 27 1 33 13 28 1 34 29 31 1 35 31 33 ar 36 31 32 ar 37 32 34 ar 38 32 37 1 39 33 38 1 40 33 35 ar 41 34 36 ar 42 34 39 1 43 35 40 1 44 35 36 ar 45 36 41 1 46 42 43 1 47 42 44 1 48 42 46 1 49 42 45 1 50 43 47 1 51 43 48 1 52 48 49 1 @MOLECULE cpd_16 51 54 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -1.4665 0.4394 -0.1422 C.ar 1 <0> 0.0000 2 C2 -2.5574 0.9079 -0.8918 C.ar 1 <0> 0.0000 3 C3 -2.4400 2.0161 -1.7334 C.ar 1 <0> 0.0000 4 C4 -1.2258 2.6836 -1.8522 C.ar 1 <0> 0.0000 5 C5 -0.1296 2.2290 -1.1253 C.ar 1 <0> 0.0000 6 C6 -0.2450 1.1185 -0.2859 C.ar 1 <0> 0.0000 7 N1 -1.6248 -0.6805 0.6859 N.pl3 1 <0> 0.0000 8 C7 -0.4973 -1.6033 0.7090 C.3 1 <0> 0.0000 9 C8 -0.8998 -2.8591 1.4755 C.3 1 <0> 0.0000 10 N2 -1.4817 -2.5322 2.8241 N.4 1 <0> 0.0000 11 C9 -2.6705 -1.6161 2.6831 C.3 1 <0> 0.0000 12 C10 -2.3345 -0.3395 1.9153 C.3 1 <0> 0.0000 13 C11 -1.8454 -3.8091 3.5318 C.3 1 <0> 0.0000 14 C12 -2.3560 -3.6300 4.9737 C.3 1 <0> 0.0000 15 C13 -2.6200 -4.9744 5.6702 C.3 1 <0> 0.0000 16 C14 -3.2586 -4.7957 7.0316 C.ar 1 <0> 0.0000 17 C15 -4.4477 -5.4644 7.3689 C.ar 1 <0> 0.0000 18 C16 -5.0754 -6.4093 6.3795 C.3 1 <0> 0.0000 19 C17 -4.0411 -6.8445 5.3474 C.3 1 <0> 0.0000 20 O1 -3.4671 -5.6806 4.7669 O.3 1 <0> 0.0000 21 C18 -2.6581 -3.9676 7.9936 C.ar 1 <0> 0.0000 22 C19 -3.2343 -3.7933 9.2517 C.ar 1 <0> 0.0000 23 C20 -4.4180 -4.4507 9.5711 C.ar 1 <0> 0.0000 24 C21 -5.0179 -5.2878 8.6340 C.ar 1 <0> 0.0000 25 F1 -1.1130 3.7322 -2.6461 F 1 <0> 0.0000 26 H1 -2.6150 -4.3493 2.9320 H 1 <0> 0.0000 27 H2 -0.9536 -4.4782 3.5649 H 1 <0> 0.0000 28 H3 -1.6094 -3.0402 5.5525 H 1 <0> 0.0000 29 H4 -3.3018 -3.0407 4.9702 H 1 <0> 0.0000 30 H5 -1.6624 -5.5276 5.7930 H 1 <0> 0.0000 31 H6 -5.4861 -7.3030 6.8998 H 1 <0> 0.0000 32 H7 -5.9281 -5.8983 5.8742 H 1 <0> 0.0000 33 H8 -3.2496 -7.4784 5.8020 H 1 <0> 0.0000 34 H9 -4.5245 -7.4461 4.5494 H 1 <0> 0.0000 35 H10 -1.7107 -3.4480 7.7746 H 1 <0> 0.0000 36 H11 -2.7505 -3.1403 9.9975 H 1 <0> 0.0000 37 H12 -4.8736 -4.3196 10.5676 H 1 <0> 0.0000 38 H13 -5.9476 -5.8188 8.8986 H 1 <0> 0.0000 39 H14 -3.5300 0.3908 -0.8528 H 1 <0> 0.0000 40 H15 -3.3048 2.3683 -2.3197 H 1 <0> 0.0000 41 H16 0.8338 2.7575 -1.2245 H 1 <0> 0.0000 42 H17 0.6543 0.8069 0.2680 H 1 <0> 0.0000 43 H18 0.3866 -1.1522 1.2162 H 1 <0> 0.0000 44 H19 -0.1866 -1.8970 -0.3210 H 1 <0> 0.0000 45 H20 -0.0084 -3.5225 1.5795 H 1 <0> 0.0000 46 H21 -1.6444 -3.4261 0.8686 H 1 <0> 0.0000 47 H22 -3.0806 -1.3307 3.6787 H 1 <0> 0.0000 48 H23 -3.4895 -2.1490 2.1439 H 1 <0> 0.0000 49 H24 -1.7053 0.3168 2.5615 H 1 <0> 0.0000 50 H25 -3.2839 0.2114 1.7322 H 1 <0> 0.0000 51 H26 -0.7810 -2.0548 3.3692 H 1 <0> 0.0000 @BOND 1 9 10 1 2 1 7 1 3 1 2 ar 4 1 6 ar 5 2 39 1 6 2 3 ar 7 3 40 1 8 3 4 ar 9 4 5 ar 10 4 25 1 11 5 6 ar 12 5 41 1 13 6 42 1 14 7 8 1 15 7 12 1 16 8 44 1 17 8 9 1 18 8 43 1 19 9 46 1 20 9 45 1 21 10 13 1 22 10 11 1 23 10 51 1 24 11 48 1 25 11 12 1 26 11 47 1 27 12 50 1 28 12 49 1 29 13 26 1 30 13 27 1 31 13 14 1 32 14 15 1 33 14 29 1 34 14 28 1 35 15 20 1 36 15 30 1 37 15 16 1 38 16 17 ar 39 16 21 ar 40 17 18 1 41 17 24 ar 42 18 19 1 43 18 31 1 44 18 32 1 45 19 34 1 46 19 33 1 47 19 20 1 48 21 35 1 49 21 22 ar 50 22 23 ar 51 22 36 1 52 23 24 ar 53 23 37 1 54 24 38 1 @MOLECULE cpd_17 47 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -1.3501 0.4798 0.0080 C.ar 1 <0> 0.0000 2 C2 -2.4620 0.6312 -0.7290 C.ar 1 <0> 0.0000 3 C3 -2.6575 1.8368 -1.2945 C.ar 1 <0> 0.0000 4 C4 -1.7479 2.8715 -1.1093 C.ar 1 <0> 0.0000 5 C5 -0.6270 2.6300 -0.3234 C.ar 1 <0> 0.0000 6 C6 -0.4240 1.4247 0.2392 C.ar 1 <0> 0.0000 7 N1 -1.1670 -0.7041 0.5952 N.pl3 1 <0> 0.0000 8 C7 0.1982 -1.0644 0.9451 C.3 1 <0> 0.0000 9 C8 0.3089 -2.5563 1.2477 C.3 1 <0> 0.0000 10 N2 -0.7380 -2.9908 2.2279 N.4 1 <0> 0.0000 11 C9 -2.1105 -2.6971 1.6948 C.3 1 <0> 0.0000 12 C10 -2.2838 -1.2120 1.3819 C.3 1 <0> 0.0000 13 C11 -0.5827 -4.4495 2.5349 C.3 1 <0> 0.0000 14 H1 -3.5640 1.9746 -1.9084 H 1 <0> 0.0000 15 H2 -3.1691 -0.1795 -0.8624 H 1 <0> 0.0000 16 H3 0.1260 3.4161 -0.1417 H 1 <0> 0.0000 17 H4 0.9093 -0.8213 0.1198 H 1 <0> 0.0000 18 H5 0.5396 -0.4927 1.8415 H 1 <0> 0.0000 19 H6 0.2004 -3.1284 0.2968 H 1 <0> 0.0000 20 H7 1.3316 -2.7772 1.6346 H 1 <0> 0.0000 21 H8 -2.2875 -3.2818 0.7630 H 1 <0> 0.0000 22 H9 -2.9028 -3.0065 2.4152 H 1 <0> 0.0000 23 H10 -3.2574 -1.0781 0.8586 H 1 <0> 0.0000 24 H11 -2.3627 -0.6488 2.3415 H 1 <0> 0.0000 25 H12 0.4596 -4.6738 2.8589 H 1 <0> 0.0000 26 H13 -0.7775 -5.0717 1.6328 H 1 <0> 0.0000 27 C12 -3.0960 -4.2791 6.8886 C.ar 1 <0> 0.0000 28 C13 -4.0441 -5.0416 7.5820 C.ar 1 <0> 0.0000 29 C14 -2.5939 -3.1190 7.4956 C.ar 1 <0> 0.0000 30 C15 -4.4789 -4.6583 8.8519 C.ar 1 <0> 0.0000 31 C16 -3.0256 -2.7345 8.7657 C.ar 1 <0> 0.0000 32 C17 -3.9682 -3.5039 9.4450 C.ar 1 <0> 0.0000 33 H14 -4.4561 -5.9577 7.1264 H 1 <0> 0.0000 34 H15 -1.8513 -2.4951 6.9718 H 1 <0> 0.0000 35 H16 -5.2249 -5.2681 9.3881 H 1 <0> 0.0000 36 H17 -2.6244 -1.8189 9.2347 H 1 <0> 0.0000 37 H18 -4.3115 -3.2012 10.4493 H 1 <0> 0.0000 38 C18 -1.5133 -4.8501 3.6481 C.2 1 <0> 0.0000 39 N3 -1.6177 -4.1881 4.8082 N.pl3 1 <0> 0.0000 40 N4 -3.1058 -5.7326 4.8095 N.2 1 <0> 0.0000 41 C19 -2.4363 -5.8098 3.6674 C.2 1 <0> 0.0000 42 C20 -2.6352 -4.6945 5.5341 C.2 1 <0> 0.0000 43 H19 -1.0184 -3.4156 5.0978 H 1 <0> 0.0000 44 H20 -2.6769 -6.5465 2.8867 H 1 <0> 0.0000 45 H21 -1.9084 3.8414 -1.5659 H 1 <0> 0.0000 46 H22 0.4480 1.2252 0.8515 H 1 <0> 0.0000 47 H23 -0.6118 -2.4707 3.0821 H 1 <0> 0.0000 @BOND 1 1 2 ar 2 5 6 ar 3 9 10 1 4 38 39 1 5 1 7 1 6 1 6 ar 7 2 3 ar 8 3 14 1 9 3 4 ar 10 4 5 ar 11 2 15 1 12 5 16 1 13 7 12 1 14 7 8 1 15 8 9 1 16 8 17 1 17 8 18 1 18 9 19 1 19 9 20 1 20 10 13 1 21 10 11 1 22 10 47 1 23 11 21 1 24 11 22 1 25 11 12 1 26 12 23 1 27 12 24 1 28 13 26 1 29 13 25 1 30 13 38 1 31 27 42 1 32 27 28 ar 33 27 29 ar 34 28 33 1 35 28 30 ar 36 29 34 1 37 29 31 ar 38 30 35 1 39 30 32 ar 40 31 32 ar 41 31 36 1 42 32 37 1 43 38 41 2 44 39 42 1 45 39 43 1 46 40 41 1 47 40 42 2 48 41 44 1 49 4 45 1 50 6 46 1 @MOLECULE cpd_18 46 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -1.2881 0.5671 0.1281 C.ar 1 <0> 0.0000 2 N1 -2.4030 0.6765 -0.6265 N.ar 1 <0> 0.0000 3 C2 -2.6797 1.7862 -1.3421 C.ar 1 <0> 0.0000 4 C3 -1.7959 2.8682 -1.3389 C.ar 1 <0> 0.0000 5 C4 -0.6225 2.7789 -0.5874 C.ar 1 <0> 0.0000 6 C5 -0.3672 1.6221 0.1526 C.ar 1 <0> 0.0000 7 N2 -1.0918 -0.5573 0.8643 N.pl3 1 <0> 0.0000 8 C6 0.2586 -1.0931 1.0571 C.3 1 <0> 0.0000 9 C7 0.2995 -2.6316 1.2662 C.3 1 <0> 0.0000 10 N3 -0.7303 -3.0525 2.2515 N.4 1 <0> 0.0000 11 C8 -2.0724 -2.7394 1.6942 C.3 1 <0> 0.0000 12 C9 -2.2429 -1.2112 1.4916 C.3 1 <0> 0.0000 13 C10 -0.5937 -4.4798 2.6580 C.3 1 <0> 0.0000 14 H1 -3.5957 1.8314 -1.9210 H 1 <0> 0.0000 15 H2 0.0842 3.6029 -0.5750 H 1 <0> 0.0000 16 H3 0.9133 -0.8420 0.2051 H 1 <0> 0.0000 17 H4 0.6654 -0.6076 1.9589 H 1 <0> 0.0000 18 H5 0.1324 -3.1365 0.2992 H 1 <0> 0.0000 19 H6 1.3119 -2.9118 1.6076 H 1 <0> 0.0000 20 H7 -2.2129 -3.2537 0.7278 H 1 <0> 0.0000 21 H8 -2.8813 -3.0804 2.3632 H 1 <0> 0.0000 22 H9 -3.1803 -1.0408 0.9366 H 1 <0> 0.0000 23 H10 -2.3536 -0.7366 2.4799 H 1 <0> 0.0000 24 H11 0.4106 -4.6796 3.0674 H 1 <0> 0.0000 25 H12 -0.7363 -5.1363 1.7838 H 1 <0> 0.0000 26 C11 -3.0943 -4.3079 6.9761 C.ar 1 <0> 0.0000 27 C12 -4.0437 -5.0932 7.6395 C.ar 1 <0> 0.0000 28 C13 -2.6117 -3.1518 7.6037 C.ar 1 <0> 0.0000 29 C14 -4.5128 -4.7272 8.9043 C.ar 1 <0> 0.0000 30 C15 -3.0756 -2.7855 8.8705 C.ar 1 <0> 0.0000 31 C16 -4.0293 -3.5713 9.5217 C.ar 1 <0> 0.0000 32 H13 -4.4252 -5.9973 7.1743 H 1 <0> 0.0000 33 H14 -1.8777 -2.5183 7.1207 H 1 <0> 0.0000 34 H15 -5.2530 -5.3413 9.4077 H 1 <0> 0.0000 35 H16 -2.6953 -1.8883 9.3487 H 1 <0> 0.0000 36 H17 -4.3941 -3.2833 10.5028 H 1 <0> 0.0000 37 C17 -1.5894 -4.8402 3.7362 C.2 1 <0> 0.0000 38 N4 -1.6588 -4.2215 4.8949 N.pl3 1 <0> 0.0000 39 N5 -3.1676 -5.6551 4.9493 N.2 1 <0> 0.0000 40 C18 -2.5284 -5.8051 3.6694 C.2 1 <0> 0.0000 41 C19 -2.6261 -4.7252 5.5963 C.2 1 <0> 0.0000 42 H18 -1.0416 -3.4543 5.1918 H 1 <0> 0.0000 43 H19 -2.7519 -6.5073 2.8674 H 1 <0> 0.0000 44 H20 -2.0173 3.7644 -1.9103 H 1 <0> 0.0000 45 H21 0.5387 1.5653 0.7459 H 1 <0> 0.0000 46 H22 -0.6052 -2.4971 3.0833 H 1 <0> 0.0000 @BOND 1 1 2 ar 2 5 6 ar 3 9 10 1 4 37 38 1 5 1 7 1 6 1 6 ar 7 2 3 ar 8 3 14 1 9 3 4 ar 10 4 5 ar 11 5 15 1 12 7 12 1 13 7 8 1 14 8 9 1 15 8 16 1 16 8 17 1 17 9 18 1 18 9 19 1 19 10 13 1 20 10 11 1 21 10 46 1 22 11 20 1 23 11 21 1 24 11 12 1 25 12 22 1 26 12 23 1 27 13 25 1 28 13 24 1 29 13 37 1 30 26 41 1 31 26 27 ar 32 26 28 ar 33 27 32 1 34 27 29 ar 35 28 33 1 36 28 30 ar 37 29 34 1 38 29 31 ar 39 30 31 ar 40 30 35 1 41 31 36 1 42 37 40 2 43 38 41 1 44 38 42 1 45 39 40 1 46 39 41 2 47 40 43 1 48 4 44 1 49 6 45 1 @MOLECULE cpd_19 48 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -1.2682 0.5253 0.0335 C.ar 1 <0> 0.0000 2 N1 -2.4533 0.8064 -0.5483 N.ar 1 <0> 0.0000 3 C2 -2.6668 1.9852 -1.1673 C.ar 1 <0> 0.0000 4 C3 -1.6514 2.9428 -1.1989 C.ar 1 <0> 0.0000 5 C4 -0.4217 2.6158 -0.6245 C.ar 1 <0> 0.0000 6 N2 -0.2433 1.3967 -0.0767 N.ar 1 <0> 0.0000 7 N3 -1.1014 -0.6180 0.7438 N.pl3 1 <0> 0.0000 8 C5 0.2482 -1.1369 0.9669 C.3 1 <0> 0.0000 9 C6 0.3044 -2.6662 1.2324 C.3 1 <0> 0.0000 10 N4 -0.7448 -3.0647 2.2066 N.4 1 <0> 0.0000 11 C7 -2.0766 -2.7864 1.6042 C.3 1 <0> 0.0000 12 C8 -2.2653 -1.2708 1.3435 C.3 1 <0> 0.0000 13 C9 -0.6149 -4.4719 2.6842 C.3 1 <0> 0.0000 14 H1 -3.6256 2.1819 -1.6351 H 1 <0> 0.0000 15 H2 -1.8124 3.9130 -1.6564 H 1 <0> 0.0000 16 H3 0.3918 3.3333 -0.6136 H 1 <0> 0.0000 17 H4 0.9080 -0.9084 0.1127 H 1 <0> 0.0000 18 H5 0.6396 -0.6076 1.8508 H 1 <0> 0.0000 19 H6 0.1672 -3.2072 0.2804 H 1 <0> 0.0000 20 H7 1.3107 -2.9202 1.6105 H 1 <0> 0.0000 21 H8 -2.1869 -3.3317 0.6504 H 1 <0> 0.0000 22 H9 -2.9055 -3.1074 2.2596 H 1 <0> 0.0000 23 H10 -3.1785 -1.1389 0.7397 H 1 <0> 0.0000 24 H11 -2.4252 -0.7681 2.3117 H 1 <0> 0.0000 25 H12 0.4010 -4.7117 3.0365 H 1 <0> 0.0000 26 H13 -0.8174 -5.1527 1.8401 H 1 <0> 0.0000 27 C10 -3.0794 -4.2795 7.0824 C.ar 1 <0> 0.0000 28 C11 -3.8343 -5.2353 7.7736 C.ar 1 <0> 0.0000 29 C12 -2.8105 -3.0549 7.7055 C.ar 1 <0> 0.0000 30 C13 -4.2834 -4.9863 9.0731 C.ar 1 <0> 0.0000 31 C14 -3.2056 -2.8257 9.0266 C.ar 1 <0> 0.0000 32 C15 -3.9526 -3.7874 9.7094 C.ar 1 <0> 0.0000 33 H14 -4.0780 -6.1802 7.2996 H 1 <0> 0.0000 34 H15 -2.3103 -2.2539 7.1739 H 1 <0> 0.0000 35 H16 -4.8873 -5.7255 9.5880 H 1 <0> 0.0000 36 H17 -2.9361 -1.8961 9.5208 H 1 <0> 0.0000 37 H18 -4.2791 -3.6028 10.7281 H 1 <0> 0.0000 38 C16 -1.6095 -4.7243 3.7999 C.2 1 <0> 0.0000 39 N5 -1.5696 -4.2107 5.0182 N.pl3 1 <0> 0.0000 40 N6 -3.3029 -5.3760 4.9513 N.2 1 <0> 0.0000 41 C17 -2.6953 -5.5093 3.6584 C.2 1 <0> 0.0000 42 C18 -2.6211 -4.6110 5.6757 C.2 1 <0> 0.0000 43 C19 -0.4988 -3.3704 5.5554 C.3 1 <0> 0.0000 44 H19 -3.0383 -6.0870 2.8023 H 1 <0> 0.0000 45 H20 0.4617 -3.5691 5.0599 H 1 <0> 0.0000 46 H21 -0.3488 -3.5830 6.6255 H 1 <0> 0.0000 47 H22 -0.7443 -2.3049 5.4217 H 1 <0> 0.0000 48 H23 -0.6456 -2.4738 3.0172 H 1 <0> 0.0000 @BOND 1 1 2 ar 2 5 6 ar 3 9 10 1 4 38 39 1 5 1 7 1 6 1 6 ar 7 2 3 ar 8 3 14 1 9 3 4 ar 10 4 5 ar 11 4 15 1 12 5 16 1 13 7 12 1 14 7 8 1 15 8 9 1 16 8 17 1 17 8 18 1 18 9 19 1 19 9 20 1 20 10 13 1 21 10 11 1 22 10 48 1 23 11 21 1 24 11 22 1 25 11 12 1 26 12 23 1 27 12 24 1 28 13 26 1 29 13 25 1 30 13 38 1 31 27 42 1 32 27 28 ar 33 27 29 ar 34 28 33 1 35 28 30 ar 36 29 34 1 37 29 31 ar 38 30 35 1 39 30 32 ar 40 31 32 ar 41 31 36 1 42 32 37 1 43 38 41 2 44 39 42 1 45 39 43 1 46 40 41 1 47 40 42 2 48 41 44 1 49 43 45 1 50 43 46 1 51 43 47 1 @MOLECULE cpd_20 52 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.3027 2.0804 -1.1298 C.ar 1 <0> 0.0000 2 C2 -1.1159 1.0367 -0.7495 C.ar 1 <0> 0.0000 3 C3 -2.4646 1.0272 -1.1024 C.ar 1 <0> 0.0000 4 C4 -2.9803 2.1019 -1.8363 C.ar 1 <0> 0.0000 5 C5 -2.1506 3.1640 -2.2097 C.ar 1 <0> 0.0000 6 C6 -0.7977 3.1567 -1.8609 C.ar 1 <0> 0.0000 7 C7 -0.3522 0.1044 -0.0033 C.2 1 <0> 0.0000 8 C8 0.9345 0.6006 0.0399 C.2 1 <0> 0.0000 9 N1 0.9487 1.7925 -0.6440 N.pl3 1 <0> 0.0000 10 C9 -0.8851 -1.1583 0.6204 C.3 1 <0> 0.0000 11 C10 0.2194 -2.1269 1.0744 C.3 1 <0> 0.0000 12 C11 -0.3597 -3.3464 1.8116 C.3 1 <0> 0.0000 13 N2 -1.1904 -2.9584 3.0001 N.4 1 <0> 0.0000 14 C12 -2.2827 -2.0291 2.5614 C.3 1 <0> 0.0000 15 C13 -1.7428 -0.7889 1.8402 C.3 1 <0> 0.0000 16 C14 -1.7380 -4.1897 3.6723 C.3 1 <0> 0.0000 17 H1 -2.5587 3.9961 -2.7720 H 1 <0> 0.0000 18 C15 -2.6554 -3.9292 4.8797 C.3 1 <0> 0.0000 19 C16 -1.9261 -3.3917 6.1362 C.3 1 <0> 0.0000 20 C17 -3.3640 -5.2044 5.3949 C.3 1 <0> 0.0000 21 C18 -3.6649 -4.8247 6.8322 C.ar 1 <0> 0.0000 22 C19 -4.6405 -5.3587 7.6739 C.ar 1 <0> 0.0000 23 C20 -2.8660 -3.8263 7.2447 C.ar 1 <0> 0.0000 24 C21 -4.7763 -4.8564 8.9688 C.ar 1 <0> 0.0000 25 C22 -2.9836 -3.3003 8.5303 C.ar 1 <0> 0.0000 26 C23 -3.9419 -3.8226 9.4005 C.ar 1 <0> 0.0000 27 H2 -3.1228 0.1929 -0.8142 H 1 <0> 0.0000 28 H3 -4.0275 2.1110 -2.1164 H 1 <0> 0.0000 29 H4 -0.1381 3.9894 -2.1561 H 1 <0> 0.0000 30 H5 1.8368 0.1949 0.5108 H 1 <0> 0.0000 31 H6 1.8001 2.3957 -0.7656 H 1 <0> 0.0000 32 H7 -1.5238 -1.6784 -0.1319 H 1 <0> 0.0000 33 H8 0.8101 -2.4671 0.1911 H 1 <0> 0.0000 34 H9 0.9294 -1.6036 1.7561 H 1 <0> 0.0000 35 H10 0.4809 -4.0075 2.1283 H 1 <0> 0.0000 36 H11 -0.9708 -3.9392 1.0917 H 1 <0> 0.0000 37 H12 -2.9909 -2.5600 1.8835 H 1 <0> 0.0000 38 H13 -2.8805 -1.6738 3.4307 H 1 <0> 0.0000 39 H14 -1.1360 -0.1845 2.5545 H 1 <0> 0.0000 40 H15 -2.5974 -0.1447 1.5325 H 1 <0> 0.0000 41 H16 -0.9000 -4.8511 3.9963 H 1 <0> 0.0000 42 H17 -2.3210 -4.7803 2.9269 H 1 <0> 0.0000 43 H18 -3.4603 -3.2081 4.6031 H 1 <0> 0.0000 44 H19 -1.7988 -2.2878 6.1016 H 1 <0> 0.0000 45 H20 -0.9304 -3.8705 6.2686 H 1 <0> 0.0000 46 H21 -2.6880 -6.0886 5.3652 H 1 <0> 0.0000 47 H22 -4.2845 -5.4314 4.8136 H 1 <0> 0.0000 48 H23 -5.2958 -6.1718 7.3226 H 1 <0> 0.0000 49 H24 -5.5381 -5.2729 9.6493 H 1 <0> 0.0000 50 H25 -2.3265 -2.4783 8.8592 H 1 <0> 0.0000 51 H26 -4.0447 -3.4192 10.4219 H 1 <0> 0.0000 52 H27 -0.6046 -2.4718 3.6604 H 1 <0> 0.0000 @BOND 1 8 9 1 2 12 13 1 3 1 2 ar 4 1 6 ar 5 1 9 1 6 2 3 ar 7 2 7 1 8 3 27 1 9 3 4 ar 10 4 28 1 11 4 5 ar 12 5 17 1 13 5 6 ar 14 6 29 1 15 7 10 1 16 7 8 2 17 8 30 1 18 9 31 1 19 10 32 1 20 10 11 1 21 10 15 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 36 1 26 12 35 1 27 13 16 1 28 13 14 1 29 13 52 1 30 14 37 1 31 14 38 1 32 14 15 1 33 15 40 1 34 15 39 1 35 16 42 1 36 16 41 1 37 16 18 1 38 18 20 1 39 18 43 1 40 18 19 1 41 19 23 1 42 19 45 1 43 19 44 1 44 20 47 1 45 20 46 1 46 20 21 1 47 21 22 ar 48 21 23 ar 49 22 48 1 50 22 24 ar 51 23 25 ar 52 24 49 1 53 24 26 ar 54 25 26 ar 55 25 50 1 56 26 51 1 @MOLECULE cpd_21 52 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.3115 2.0669 -1.1219 C.ar 1 <0> 0.0000 2 C2 -1.1725 1.0471 -0.7709 C.ar 1 <0> 0.0000 3 C3 -2.5176 1.0310 -1.1342 C.ar 1 <0> 0.0000 4 C4 -2.9804 2.1300 -1.8651 C.ar 1 <0> 0.0000 5 C5 -2.1161 3.1787 -2.2188 C.ar 1 <0> 0.0000 6 C6 -0.7616 3.1643 -1.8559 C.ar 1 <0> 0.0000 7 C7 -0.2898 0.1148 0.0116 C.2 1 <0> 0.0000 8 C8 0.9416 0.6565 0.0144 C.2 1 <0> 0.0000 9 N1 0.9197 1.7886 -0.6448 N.pl3 1 <0> 0.0000 10 C9 -0.8112 -1.1518 0.6410 C.3 1 <0> 0.0000 11 C10 0.2971 -2.1201 1.1147 C.3 1 <0> 0.0000 12 C11 -0.3334 -3.3425 1.8332 C.3 1 <0> 0.0000 13 N2 -1.1899 -2.9554 2.9932 N.4 1 <0> 0.0000 14 C12 -2.2543 -2.0092 2.5541 C.3 1 <0> 0.0000 15 C13 -1.6896 -0.7522 1.8491 C.3 1 <0> 0.0000 16 C14 -1.7317 -4.1785 3.6601 C.3 1 <0> 0.0000 17 H1 -2.5056 4.0174 -2.7853 H 1 <0> 0.0000 18 C15 -2.6416 -3.9416 4.9007 C.3 1 <0> 0.0000 19 C16 -1.9048 -3.3533 6.1389 C.3 1 <0> 0.0000 20 C17 -3.3414 -5.2358 5.4034 C.3 1 <0> 0.0000 21 C18 -3.6600 -4.8359 6.8371 C.ar 1 <0> 0.0000 22 C19 -4.6294 -5.3784 7.6815 C.ar 1 <0> 0.0000 23 C20 -2.8453 -3.7907 7.2555 C.ar 1 <0> 0.0000 24 C21 -4.7548 -4.8518 8.9720 C.ar 1 <0> 0.0000 25 C22 -2.9564 -3.2676 8.5450 C.ar 1 <0> 0.0000 26 C23 -3.9233 -3.8084 9.4008 C.ar 1 <0> 0.0000 27 H2 -3.1669 0.2059 -0.8632 H 1 <0> 0.0000 28 H3 -4.0243 2.1659 -2.1602 H 1 <0> 0.0000 29 Cl1 0.3129 4.4711 -2.3072 Cl 1 <0> 0.0000 30 H4 1.8299 0.2404 0.4889 H 1 <0> 0.0000 31 H5 1.7436 2.3949 -0.7775 H 1 <0> 0.0000 32 H6 -1.4352 -1.6677 -0.1085 H 1 <0> 0.0000 33 H7 0.8850 -2.4495 0.2411 H 1 <0> 0.0000 34 H8 0.9700 -1.6072 1.8189 H 1 <0> 0.0000 35 H9 0.4939 -3.9979 2.1573 H 1 <0> 0.0000 36 H10 -0.9292 -3.9056 1.0947 H 1 <0> 0.0000 37 H11 -2.9584 -2.5242 1.8787 H 1 <0> 0.0000 38 H12 -2.8286 -1.6006 3.3995 H 1 <0> 0.0000 39 H13 -1.0817 -0.1723 2.5630 H 1 <0> 0.0000 40 H14 -2.5297 -0.1153 1.5248 H 1 <0> 0.0000 41 H15 -0.9013 -4.8284 3.9865 H 1 <0> 0.0000 42 H16 -2.3267 -4.7529 2.9316 H 1 <0> 0.0000 43 H17 -3.4855 -3.2762 4.6626 H 1 <0> 0.0000 44 H18 -1.7811 -2.2601 6.0887 H 1 <0> 0.0000 45 H19 -0.9276 -3.8345 6.3005 H 1 <0> 0.0000 46 H20 -2.6537 -6.0946 5.4156 H 1 <0> 0.0000 47 H21 -4.2449 -5.4877 4.8239 H 1 <0> 0.0000 48 H22 -5.2685 -6.1857 7.3399 H 1 <0> 0.0000 49 H23 -5.5039 -5.2564 9.6454 H 1 <0> 0.0000 50 H24 -2.3087 -2.4606 8.8710 H 1 <0> 0.0000 51 H25 -4.0304 -3.4146 10.4067 H 1 <0> 0.0000 52 H26 -0.6120 -2.4732 3.6637 H 1 <0> 0.0000 @BOND 1 8 9 1 2 12 13 1 3 1 2 ar 4 1 6 ar 5 1 9 1 6 2 3 ar 7 2 7 1 8 3 27 1 9 3 4 ar 10 4 28 1 11 4 5 ar 12 5 17 1 13 5 6 ar 14 6 29 1 15 7 10 1 16 7 8 2 17 8 30 1 18 9 31 1 19 10 32 1 20 10 11 1 21 10 15 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 36 1 26 12 35 1 27 13 16 1 28 13 14 1 29 13 52 1 30 14 37 1 31 14 38 1 32 14 15 1 33 15 40 1 34 15 39 1 35 16 42 1 36 16 41 1 37 16 18 1 38 18 20 1 39 18 43 1 40 18 19 1 41 19 23 1 42 19 45 1 43 19 44 1 44 20 47 1 45 20 46 1 46 20 21 1 47 21 22 ar 48 21 23 ar 49 22 48 1 50 22 24 ar 51 23 25 ar 52 24 49 1 53 24 26 ar 54 25 26 ar 55 25 50 1 56 26 51 1 @MOLECULE cpd_22 52 54 0 0 0 SMALL NO_CHARGES @ATOM 1 N1 -0.4682 -3.2336 2.4574 N.4 1 <0> 0.0000 2 C1 -0.1067 -0.8920 0.6226 C.3 1 <0> 0.0000 3 C2 1.0704 -1.5222 1.4140 C.3 1 <0> 0.0000 4 C3 0.7931 -3.0226 1.6911 C.3 1 <0> 0.0000 5 C4 -1.6194 -2.6278 1.7322 C.3 1 <0> 0.0000 6 C5 -1.4098 -1.1172 1.4340 C.3 1 <0> 0.0000 7 C6 -0.6413 -4.6850 2.7713 C.3 1 <0> 0.0000 8 C7 -3.3226 -4.3691 7.0473 C.ar 1 <0> 0.0000 9 C8 -4.3595 -4.9834 7.7563 C.ar 1 <0> 0.0000 10 C9 -2.6733 -3.2622 7.6123 C.ar 1 <0> 0.0000 11 C10 -4.7597 -4.4984 9.0046 C.ar 1 <0> 0.0000 12 C11 -3.0741 -2.7734 8.8599 C.ar 1 <0> 0.0000 13 C12 -4.1175 -3.3875 9.5571 C.ar 1 <0> 0.0000 14 H1 2.0070 -1.4196 0.8398 H 1 <0> 0.0000 15 H2 1.2044 -0.9980 2.3741 H 1 <0> 0.0000 16 H3 0.7427 -3.5544 0.7259 H 1 <0> 0.0000 17 H4 1.6627 -3.4238 2.2414 H 1 <0> 0.0000 18 H5 -1.7848 -3.1617 0.7817 H 1 <0> 0.0000 19 H6 -2.5461 -2.7035 2.3226 H 1 <0> 0.0000 20 H7 -2.2773 -0.7282 0.8775 H 1 <0> 0.0000 21 H8 -1.3485 -0.5671 2.3870 H 1 <0> 0.0000 22 H9 0.2594 -5.0484 3.2970 H 1 <0> 0.0000 23 H10 -0.7191 -5.2561 1.8316 H 1 <0> 0.0000 24 H11 -4.8591 -5.8477 7.3296 H 1 <0> 0.0000 25 H12 -1.8551 -2.7613 7.1069 H 1 <0> 0.0000 26 H13 -5.5680 -4.9835 9.5438 H 1 <0> 0.0000 27 H14 -2.5722 -1.9113 9.2906 H 1 <0> 0.0000 28 H15 -4.4279 -3.0036 10.5238 H 1 <0> 0.0000 29 C13 0.1732 0.6174 0.3653 C.3 1 <0> 0.0000 30 H16 -0.1670 -1.4260 -0.3393 H 1 <0> 0.0000 31 C14 -0.8653 1.4103 -0.4523 C.ar 1 <0> 0.0000 32 C15 -0.9452 2.7954 -0.2561 C.ar 1 <0> 0.0000 33 C16 -1.7197 0.8182 -1.3924 C.ar 1 <0> 0.0000 34 C17 -1.8431 3.5770 -0.9882 C.ar 1 <0> 0.0000 35 C18 -2.6279 1.5941 -2.1186 C.ar 1 <0> 0.0000 36 C19 -2.6866 2.9761 -1.9247 C.ar 1 <0> 0.0000 37 H17 -0.3013 3.2825 0.4688 H 1 <0> 0.0000 38 H18 -1.6947 -0.2465 -1.5825 H 1 <0> 0.0000 39 H19 -1.8844 4.6505 -0.8309 H 1 <0> 0.0000 40 H20 -3.2898 1.1221 -2.8384 H 1 <0> 0.0000 41 H21 -3.3832 3.5793 -2.4981 H 1 <0> 0.0000 42 C20 -1.9423 -4.2978 4.9811 C.3 1 <0> 0.0000 43 C21 -1.8538 -5.1012 3.6571 C.3 1 <0> 0.0000 44 O1 -2.9729 -4.8869 5.7916 O.3 1 <0> 0.0000 45 H22 -2.2073 -3.2514 4.7654 H 1 <0> 0.0000 46 H23 -0.9736 -4.3450 5.5045 H 1 <0> 0.0000 47 H24 -1.7239 -6.1685 3.9182 H 1 <0> 0.0000 48 O2 -3.0809 -4.9919 2.9157 O.3 1 <0> 0.0000 49 H25 -3.8390 -5.2709 3.4198 H 1 <0> 0.0000 50 H26 1.1264 0.7128 -0.1770 H 1 <0> 0.0000 51 H27 0.2903 1.1046 1.3459 H 1 <0> 0.0000 52 H28 -0.3820 -2.7475 3.3362 H 1 <0> 0.0000 @BOND 1 1 7 1 2 1 5 1 3 1 4 1 4 1 52 1 5 2 30 1 6 2 6 1 7 2 3 1 8 2 29 1 9 3 4 1 10 3 14 1 11 3 15 1 12 4 16 1 13 4 17 1 14 5 18 1 15 5 19 1 16 5 6 1 17 6 20 1 18 6 21 1 19 7 23 1 20 7 43 1 21 7 22 1 22 8 44 1 23 8 9 ar 24 8 10 ar 25 9 24 1 26 9 11 ar 27 10 25 1 28 10 12 ar 29 11 26 1 30 11 13 ar 31 12 13 ar 32 12 27 1 33 13 28 1 34 29 31 1 35 31 33 ar 36 31 32 ar 37 32 34 ar 38 32 37 1 39 33 38 1 40 33 35 ar 41 34 36 ar 42 34 39 1 43 35 40 1 44 35 36 ar 45 36 41 1 46 42 43 1 47 42 44 1 48 42 46 1 49 42 45 1 50 43 47 1 51 43 48 1 52 48 49 1 53 29 50 1 54 29 51 1 @MOLECULE cpd_23 56 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 3.0347 3.4257 -2.1920 C.ar 1 <0> 0.0000 2 C2 3.7047 2.5378 -3.0312 C.ar 1 <0> 0.0000 3 C3 3.5179 1.1681 -2.8581 C.ar 1 <0> 0.0000 4 C4 2.6696 0.6876 -1.8571 C.ar 1 <0> 0.0000 5 C5 1.9879 1.5702 -1.0037 C.ar 1 <0> 0.0000 6 C6 2.1857 2.9481 -1.1905 C.ar 1 <0> 0.0000 7 C7 1.0751 1.0940 0.0726 C.2 1 <0> 0.0000 8 O1 0.5044 1.8845 0.7937 O.2 1 <0> 0.0000 9 C8 0.8867 -0.4117 0.2376 C.3 1 <0> 0.0000 10 C9 -0.0760 -0.7756 1.3741 C.3 1 <0> 0.0000 11 C10 -0.2617 -2.2997 1.5152 C.3 1 <0> 0.0000 12 N1 -1.0752 -2.7399 2.6973 N.4 1 <0> 0.0000 13 C11 -2.4735 -2.2118 2.6444 C.3 1 <0> 0.0000 14 C12 -3.3445 -2.6848 3.8204 C.3 1 <0> 0.0000 15 C13 -1.9171 -4.7777 3.9435 C.3 1 <0> 0.0000 16 C14 -1.1015 -4.2337 2.7601 C.3 1 <0> 0.0000 17 C15 -3.3422 -4.2103 3.9861 C.3 1 <0> 0.0000 18 F1 4.5073 2.9903 -3.9793 F 1 <0> 0.0000 19 C16 -4.1909 -4.8527 2.8647 C.2 1 <0> 0.0000 20 N2 -5.2204 -5.5202 3.4763 N.am 1 <0> 0.0000 21 O2 -4.0100 -4.7977 1.6725 O.2 1 <0> 0.0000 22 H1 -5.9147 -6.0271 2.9106 H 1 <0> 0.0000 23 H2 3.1800 4.5103 -2.3241 H 1 <0> 0.0000 24 H3 4.0462 0.4633 -3.5217 H 1 <0> 0.0000 25 H4 2.5489 -0.4037 -1.7554 H 1 <0> 0.0000 26 H5 1.6671 3.6726 -0.5393 H 1 <0> 0.0000 27 H6 0.4954 -0.8396 -0.7140 H 1 <0> 0.0000 28 H7 1.8753 -0.8854 0.4383 H 1 <0> 0.0000 29 H8 0.3090 -0.3604 2.3340 H 1 <0> 0.0000 30 H9 -1.0613 -0.2936 1.1804 H 1 <0> 0.0000 31 H10 0.7523 -2.7616 1.5786 H 1 <0> 0.0000 32 H11 -0.7165 -2.6885 0.5755 H 1 <0> 0.0000 33 H12 -2.9573 -2.5080 1.6855 H 1 <0> 0.0000 34 H13 -2.4687 -1.0980 2.6502 H 1 <0> 0.0000 35 H14 -2.9834 -2.1841 4.7428 H 1 <0> 0.0000 36 H15 -4.3898 -2.3261 3.6758 H 1 <0> 0.0000 37 H16 -1.9601 -5.8902 3.8862 H 1 <0> 0.0000 38 H17 -1.3681 -4.5485 4.8800 H 1 <0> 0.0000 39 H18 -1.5102 -4.6500 1.8117 H 1 <0> 0.0000 40 H19 -0.0612 -4.6304 2.8380 H 1 <0> 0.0000 41 C17 -5.2701 -5.4716 4.9177 C.3 1 <0> 0.0000 42 N3 -4.0900 -4.6496 5.1812 N.pl3 1 <0> 0.0000 43 C18 -3.8070 -4.3788 6.5384 C.ar 1 <0> 0.0000 44 C19 -4.6308 -4.8814 7.5628 C.ar 1 <0> 0.0000 45 C20 -4.3700 -4.6265 8.9102 C.ar 1 <0> 0.0000 46 C21 -3.2729 -3.8569 9.2794 C.ar 1 <0> 0.0000 47 C22 -2.4412 -3.3447 8.2887 C.ar 1 <0> 0.0000 48 C23 -2.7063 -3.6034 6.9429 C.ar 1 <0> 0.0000 49 H20 -6.2148 -4.9941 5.2648 H 1 <0> 0.0000 50 H21 -5.1887 -6.4938 5.3518 H 1 <0> 0.0000 51 H22 -5.5140 -5.4978 7.3368 H 1 <0> 0.0000 52 H23 -5.0383 -5.0364 9.6881 H 1 <0> 0.0000 53 H24 -3.0644 -3.6525 10.3437 H 1 <0> 0.0000 54 H25 -1.5666 -2.7325 8.5695 H 1 <0> 0.0000 55 H26 -2.0110 -3.1720 6.2114 H 1 <0> 0.0000 56 H27 -0.6356 -2.3878 3.5332 H 1 <0> 0.0000 @BOND 1 11 12 1 2 19 20 am 3 41 42 1 4 1 2 ar 5 1 23 1 6 1 6 ar 7 2 18 1 8 2 3 ar 9 3 24 1 10 3 4 ar 11 4 25 1 12 4 5 ar 13 5 6 ar 14 5 7 1 15 6 26 1 16 7 9 1 17 7 8 2 18 9 27 1 19 9 28 1 20 9 10 1 21 10 11 1 22 10 30 1 23 10 29 1 24 11 32 1 25 11 31 1 26 12 16 1 27 12 56 1 28 12 13 1 29 13 33 1 30 13 34 1 31 13 14 1 32 14 17 1 33 14 36 1 34 14 35 1 35 15 16 1 36 15 37 1 37 15 38 1 38 15 17 1 39 16 39 1 40 16 40 1 41 17 19 1 42 17 42 1 43 19 21 2 44 20 22 1 45 20 41 1 46 41 50 1 47 41 49 1 48 42 43 1 49 43 48 ar 50 43 44 ar 51 44 51 1 52 44 45 ar 53 45 46 ar 54 45 52 1 55 46 47 ar 56 46 53 1 57 47 48 ar 58 47 54 1 59 48 55 1 @MOLECULE cpd_24 53 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -4.9034 -4.8479 7.2624 C.ar 1 <0> 0.0000 2 C2 -4.9575 -4.8612 8.6504 C.ar 1 <0> 0.0000 3 C3 -3.8507 -4.2384 6.5746 C.ar 1 <0> 0.0000 4 C4 -3.9290 -4.2479 9.3674 C.ar 1 <0> 0.0000 5 C5 -2.8232 -3.6272 7.2936 C.ar 1 <0> 0.0000 6 C6 -2.8689 -3.6358 8.6914 C.ar 1 <0> 0.0000 7 H1 -5.7959 -5.3459 9.1784 H 1 <0> 0.0000 8 H2 -3.9527 -4.2482 10.4704 H 1 <0> 0.0000 9 H3 -1.9778 -3.1367 6.7915 H 1 <0> 0.0000 10 H4 -2.0621 -3.1546 9.2717 H 1 <0> 0.0000 11 C7 3.3030 1.2142 -3.1115 C.ar 1 <0> 0.0000 12 C8 3.5140 2.5848 -3.2464 C.ar 1 <0> 0.0000 13 C9 2.9809 3.4523 -2.2962 C.ar 1 <0> 0.0000 14 C10 2.2408 2.9513 -1.2214 C.ar 1 <0> 0.0000 15 C11 2.0190 1.5745 -1.0738 C.ar 1 <0> 0.0000 16 C12 2.5640 0.7108 -2.0381 C.ar 1 <0> 0.0000 17 C13 1.2235 1.0744 0.0817 C.2 1 <0> 0.0000 18 O1 0.7839 1.8422 0.9098 O.2 1 <0> 0.0000 19 C14 0.9695 -0.4223 0.2051 C.3 1 <0> 0.0000 20 C15 0.0858 -0.7541 1.4146 C.3 1 <0> 0.0000 21 C16 -0.2014 -2.2592 1.5568 C.3 1 <0> 0.0000 22 N1 -0.9731 -2.6381 2.7935 N.4 1 <0> 0.0000 23 C17 -2.3305 -1.9977 2.8336 C.3 1 <0> 0.0000 24 C18 -3.1558 -2.4384 4.0534 C.3 1 <0> 0.0000 25 C19 -3.2937 -3.9540 4.1065 C.3 1 <0> 0.0000 26 C20 -1.9123 -4.5956 4.0904 C.3 1 <0> 0.0000 27 C21 -1.1088 -4.1303 2.8657 C.3 1 <0> 0.0000 28 N2 -4.1162 -4.4119 5.2206 N.am 1 <0> 0.0000 29 F1 4.2135 3.0543 -4.2638 F 1 <0> 0.0000 30 C22 -5.3004 -5.1120 5.0478 C.2 1 <0> 0.0000 31 N3 -5.7649 -5.3650 6.3202 N.am 1 <0> 0.0000 32 O2 -5.8153 -5.4326 4.0051 O.2 1 <0> 0.0000 33 H5 3.7288 0.5329 -3.8673 H 1 <0> 0.0000 34 H6 3.1470 4.5372 -2.4022 H 1 <0> 0.0000 35 H7 1.8272 3.6595 -0.4811 H 1 <0> 0.0000 36 H8 2.4219 -0.3789 -1.9701 H 1 <0> 0.0000 37 H9 0.4722 -0.7929 -0.7198 H 1 <0> 0.0000 38 H10 1.9420 -0.9576 0.3046 H 1 <0> 0.0000 39 H11 0.5792 -0.3881 2.3448 H 1 <0> 0.0000 40 H12 -0.8765 -0.2004 1.3149 H 1 <0> 0.0000 41 H13 -0.7462 -2.6042 0.6483 H 1 <0> 0.0000 42 H14 0.7764 -2.7978 1.5539 H 1 <0> 0.0000 43 H15 -2.2423 -0.8865 2.8583 H 1 <0> 0.0000 44 H16 -2.8976 -2.2479 1.9078 H 1 <0> 0.0000 45 H17 -2.6749 -2.0536 4.9796 H 1 <0> 0.0000 46 H18 -4.1684 -1.9722 4.0068 H 1 <0> 0.0000 47 H19 -1.3502 -4.3440 5.0163 H 1 <0> 0.0000 48 H20 -2.0144 -5.7047 4.0711 H 1 <0> 0.0000 49 H21 -0.1030 -4.6107 2.8952 H 1 <0> 0.0000 50 H22 -1.6083 -4.5131 1.9444 H 1 <0> 0.0000 51 H23 -6.6192 -5.8660 6.5921 H 1 <0> 0.0000 52 H24 -3.7893 -4.2555 3.1516 H 1 <0> 0.0000 53 H25 -0.4536 -2.3226 3.5977 H 1 <0> 0.0000 @BOND 1 21 22 1 2 30 31 am 3 1 31 1 4 1 3 ar 5 1 2 ar 6 2 7 1 7 2 4 ar 8 3 28 1 9 3 5 ar 10 4 6 ar 11 4 8 1 12 5 9 1 13 5 6 ar 14 6 10 1 15 11 12 ar 16 11 16 ar 17 11 33 1 18 12 13 ar 19 12 29 1 20 13 34 1 21 13 14 ar 22 14 35 1 23 14 15 ar 24 15 17 1 25 15 16 ar 26 16 36 1 27 17 18 2 28 17 19 1 29 19 37 1 30 19 20 1 31 19 38 1 32 20 40 1 33 20 39 1 34 20 21 1 35 21 41 1 36 21 42 1 37 22 23 1 38 22 53 1 39 22 27 1 40 23 43 1 41 23 44 1 42 23 24 1 43 24 46 1 44 24 45 1 45 24 25 1 46 25 52 1 47 25 28 1 48 25 26 1 49 26 27 1 50 26 47 1 51 26 48 1 52 27 50 1 53 27 49 1 54 28 30 am 55 30 32 2 56 31 51 1 @MOLECULE cpd_25 57 60 0 0 0 SMALL NO_CHARGES @ATOM 1 N1 -0.2320 -1.6515 -1.7509 N.2 1 <0> 0.0000 2 N2 -1.4848 -2.8837 3.3830 N.4 1 <0> 0.0000 3 C1 3.0885 0.8213 -2.8993 C.3 1 <0> 0.0000 4 C2 3.8886 2.0260 -3.4616 C.3 1 <0> 0.0000 5 H1 3.7225 0.2403 -2.2099 H 1 <0> 0.0000 6 H2 1.3414 2.6583 -0.4849 H 1 <0> 0.0000 7 C3 2.2390 2.2774 -1.0007 C.3 1 <0> 0.0000 8 C4 1.8217 1.3129 -2.1459 C.3 1 <0> 0.0000 9 C5 0.9846 0.1478 -1.6591 C.2 1 <0> 0.0000 10 C6 0.6255 -0.1439 -0.4026 C.2 1 <0> 0.0000 11 C7 -0.2112 -1.3471 -0.5205 C.2 1 <0> 0.0000 12 H3 0.8777 0.3811 0.5172 H 1 <0> 0.0000 13 C8 -0.9426 -2.0976 0.5645 C.3 1 <0> 0.0000 14 C9 -0.0069 -3.0636 1.3280 C.3 1 <0> 0.0000 15 C10 -0.8124 -3.8108 2.4261 C.3 1 <0> 0.0000 16 C11 -2.3642 -1.9206 2.6623 C.3 1 <0> 0.0000 17 C12 -1.5930 -1.1242 1.5768 C.3 1 <0> 0.0000 18 C13 -2.2018 -3.6508 4.4464 C.3 1 <0> 0.0000 19 C14 -2.8499 -2.7806 5.5593 C.3 1 <0> 0.0000 20 C15 -3.2971 -3.6632 6.7347 C.ar 1 <0> 0.0000 21 C16 -4.5911 -4.1954 6.7745 C.ar 1 <0> 0.0000 22 C17 -5.0039 -4.9698 7.8630 C.ar 1 <0> 0.0000 23 C18 -4.1192 -5.2284 8.9134 C.ar 1 <0> 0.0000 24 C19 -2.8193 -4.7169 8.8691 C.ar 1 <0> 0.0000 25 C20 -2.4097 -3.9412 7.7809 C.ar 1 <0> 0.0000 26 N3 0.4781 -0.7498 -2.4596 N.pl3 1 <0> 0.0000 27 H4 2.8086 0.1662 -3.7401 H 1 <0> 0.0000 28 C21 3.0426 3.4828 -1.5548 C.3 1 <0> 0.0000 29 H5 2.8607 1.7362 -0.2683 H 1 <0> 0.0000 30 H6 4.8426 3.8538 -2.7408 H 1 <0> 0.0000 31 H7 0.5822 -0.7664 -3.4845 H 1 <0> 0.0000 32 H8 -1.7451 -2.6766 0.0774 H 1 <0> 0.0000 33 H9 0.4334 -3.7879 0.6219 H 1 <0> 0.0000 34 H10 0.8143 -2.4931 1.7920 H 1 <0> 0.0000 35 H11 -1.5673 -4.4451 1.9311 H 1 <0> 0.0000 36 H12 -0.1135 -4.4827 2.9549 H 1 <0> 0.0000 37 H13 -3.2028 -2.4586 2.1894 H 1 <0> 0.0000 38 H14 -2.7902 -1.1698 3.3479 H 1 <0> 0.0000 39 H15 -2.2799 -0.4438 1.0455 H 1 <0> 0.0000 40 H16 -0.8179 -0.5151 2.0691 H 1 <0> 0.0000 41 H17 -2.9916 -4.2776 3.9991 H 1 <0> 0.0000 42 H18 -1.4882 -4.3289 4.9470 H 1 <0> 0.0000 43 H19 -2.1255 -2.0330 5.9186 H 1 <0> 0.0000 44 H20 -3.7307 -2.2406 5.1798 H 1 <0> 0.0000 45 H21 -5.2834 -4.0097 5.9596 H 1 <0> 0.0000 46 H22 -6.0124 -5.3710 7.8931 H 1 <0> 0.0000 47 H23 -4.4404 -5.8253 9.7617 H 1 <0> 0.0000 48 H24 -2.1277 -4.9223 9.6804 H 1 <0> 0.0000 49 H25 -1.3959 -3.5548 7.7526 H 1 <0> 0.0000 50 H26 4.9764 2.4673 -1.6232 H 1 <0> 0.0000 51 H27 1.1861 1.8704 -2.8549 H 1 <0> 0.0000 52 H28 4.7939 1.6626 -3.9770 H 1 <0> 0.0000 53 C22 4.2993 2.9905 -2.3194 C.3 1 <0> 0.0000 54 H29 3.2704 2.5665 -4.1985 H 1 <0> 0.0000 55 H30 3.3465 4.1414 -0.7230 H 1 <0> 0.0000 56 H31 2.4022 4.0676 -2.2356 H 1 <0> 0.0000 57 H32 -0.7662 -2.3441 3.8396 H 1 <0> 0.0000 @BOND 1 1 26 1 2 1 11 2 3 2 16 1 4 2 15 1 5 2 18 1 6 2 57 1 7 3 27 1 8 3 4 1 9 3 8 1 10 3 5 1 11 6 7 1 12 7 28 1 13 7 29 1 14 30 53 1 15 50 53 1 16 7 8 1 17 8 9 1 18 9 26 1 19 9 10 2 20 10 11 1 21 10 12 1 22 11 13 1 23 26 31 1 24 13 32 1 25 13 17 1 26 13 14 1 27 14 33 1 28 14 15 1 29 14 34 1 30 15 35 1 31 15 36 1 32 16 37 1 33 16 17 1 34 16 38 1 35 17 39 1 36 17 40 1 37 18 41 1 38 18 42 1 39 18 19 1 40 19 44 1 41 19 20 1 42 19 43 1 43 20 21 ar 44 20 25 ar 45 21 45 1 46 21 22 ar 47 22 46 1 48 22 23 ar 49 23 47 1 50 23 24 ar 51 24 25 ar 52 24 48 1 53 25 49 1 54 8 51 1 55 4 52 1 56 4 53 1 57 4 54 1 58 28 55 1 59 28 56 1 60 28 53 1 @MOLECULE cpd_26 50 53 0 0 0 SMALL NO_CHARGES @ATOM 1 N1 -0.1340 -1.4962 -1.6934 N.2 1 <0> 0.0000 2 N2 -1.6372 -3.0311 3.2565 N.4 1 <0> 0.0000 3 C1 2.4347 2.3397 -0.9452 C.ar 1 <0> 0.0000 4 C2 3.4154 3.2808 -1.2678 C.ar 1 <0> 0.0000 5 C3 4.2091 3.0857 -2.4009 C.ar 1 <0> 0.0000 6 C4 3.9916 1.9550 -3.1927 C.ar 1 <0> 0.0000 7 N3 3.0238 1.0716 -2.8687 N.ar 1 <0> 0.0000 8 C5 2.2752 1.2082 -1.7527 C.ar 1 <0> 0.0000 9 C6 1.2749 0.1267 -1.4103 C.2 1 <0> 0.0000 10 C7 0.8447 -0.2213 -0.1896 C.2 1 <0> 0.0000 11 C8 -0.0995 -1.3251 -0.4381 C.2 1 <0> 0.0000 12 H1 1.1318 0.2032 0.7717 H 1 <0> 0.0000 13 C9 -0.9024 -2.1539 0.5349 C.3 1 <0> 0.0000 14 C10 0.0152 -3.0809 1.3704 C.3 1 <0> 0.0000 15 C11 -0.8373 -3.9171 2.3645 C.3 1 <0> 0.0000 16 C12 -2.5632 -2.1847 2.4535 C.3 1 <0> 0.0000 17 C13 -1.7791 -1.2799 1.4645 C.3 1 <0> 0.0000 18 C14 -2.3206 -3.7857 4.3472 C.3 1 <0> 0.0000 19 C15 -2.9042 -2.8668 5.4595 C.3 1 <0> 0.0000 20 C16 -3.1400 -3.6676 6.7467 C.ar 1 <0> 0.0000 21 C17 -4.3337 -4.3744 6.9266 C.ar 1 <0> 0.0000 22 C18 -4.5569 -5.0886 8.1071 C.ar 1 <0> 0.0000 23 C19 -3.5839 -5.1045 9.1104 C.ar 1 <0> 0.0000 24 C20 -2.3860 -4.4077 8.9309 C.ar 1 <0> 0.0000 25 C21 -2.1632 -3.6958 7.7492 C.ar 1 <0> 0.0000 26 N4 0.6965 -0.6264 -2.3010 N.pl3 1 <0> 0.0000 27 H2 1.7994 2.4934 -0.0801 H 1 <0> 0.0000 28 H3 3.5598 4.1575 -0.6441 H 1 <0> 0.0000 29 H4 4.9821 3.8020 -2.6624 H 1 <0> 0.0000 30 H5 4.6013 1.7819 -4.0734 H 1 <0> 0.0000 31 H6 0.8423 -0.5641 -3.3187 H 1 <0> 0.0000 32 H7 -1.5781 -2.7912 -0.0598 H 1 <0> 0.0000 33 H8 0.5754 -3.7532 0.6991 H 1 <0> 0.0000 34 H9 0.7448 -2.4732 1.9306 H 1 <0> 0.0000 35 H10 -1.5060 -4.5897 1.8009 H 1 <0> 0.0000 36 H11 -0.1464 -4.5547 2.9436 H 1 <0> 0.0000 37 H12 -3.2651 -2.8238 1.8908 H 1 <0> 0.0000 38 H13 -3.1662 -1.5179 3.0894 H 1 <0> 0.0000 39 H14 -2.4846 -0.6872 0.8581 H 1 <0> 0.0000 40 H15 -1.1446 -0.5809 2.0330 H 1 <0> 0.0000 41 H16 -3.1251 -4.4196 3.9377 H 1 <0> 0.0000 42 H17 -1.5938 -4.4571 4.8366 H 1 <0> 0.0000 43 H18 -2.2061 -2.0451 5.6832 H 1 <0> 0.0000 44 H19 -3.8571 -2.4144 5.1445 H 1 <0> 0.0000 45 H20 -5.0908 -4.3709 6.1489 H 1 <0> 0.0000 46 H21 -5.4870 -5.6310 8.2444 H 1 <0> 0.0000 47 H22 -3.7578 -5.6577 10.0280 H 1 <0> 0.0000 48 H23 -1.6283 -4.4189 9.7085 H 1 <0> 0.0000 49 H24 -1.2252 -3.1656 7.6159 H 1 <0> 0.0000 50 H25 -0.9884 -2.4053 3.7076 H 1 <0> 0.0000 @BOND 1 1 26 1 2 1 11 2 3 2 16 1 4 2 15 1 5 2 18 1 6 2 50 1 7 3 27 1 8 3 4 ar 9 3 8 ar 10 4 28 1 11 4 5 ar 12 5 29 1 13 5 6 ar 14 6 7 ar 15 6 30 1 16 7 8 ar 17 8 9 1 18 9 26 1 19 9 10 2 20 10 11 1 21 10 12 1 22 11 13 1 23 26 31 1 24 13 32 1 25 13 17 1 26 13 14 1 27 14 33 1 28 14 15 1 29 14 34 1 30 15 35 1 31 15 36 1 32 16 37 1 33 16 17 1 34 16 38 1 35 17 39 1 36 17 40 1 37 18 41 1 38 18 42 1 39 18 19 1 40 19 44 1 41 19 20 1 42 19 43 1 43 20 21 ar 44 20 25 ar 45 21 45 1 46 21 22 ar 47 22 46 1 48 22 23 ar 49 23 47 1 50 23 24 ar 51 24 25 ar 52 24 48 1 53 25 49 1 @MOLECULE cpd_27 50 53 0 0 0 SMALL NO_CHARGES @ATOM 1 N1 -0.0842 -1.4538 -1.5700 N.2 1 <0> 0.0000 2 N2 -1.6536 -3.0356 3.2815 N.4 1 <0> 0.0000 3 C1 3.0321 1.0130 -2.8585 C.ar 1 <0> 0.0000 4 C2 3.9529 1.9617 -3.3111 C.ar 1 <0> 0.0000 5 C3 4.1732 3.1248 -2.5796 C.ar 1 <0> 0.0000 6 N3 3.4683 3.3456 -1.3994 N.ar 1 <0> 0.0000 7 C4 2.5406 2.4011 -0.9532 C.ar 1 <0> 0.0000 8 C5 2.3171 1.2137 -1.6679 C.ar 1 <0> 0.0000 9 C6 1.3754 0.2084 -1.1855 C.2 1 <0> 0.0000 10 C7 0.9092 -0.1967 0.0557 C.2 1 <0> 0.0000 11 C8 -0.0123 -1.2426 -0.2519 C.2 1 <0> 0.0000 12 H1 1.1821 0.1919 1.0357 H 1 <0> 0.0000 13 C9 -0.8546 -2.1063 0.6422 C.3 1 <0> 0.0000 14 C10 0.0001 -3.0966 1.4451 C.3 1 <0> 0.0000 15 C11 -0.8476 -3.9451 2.3770 C.3 1 <0> 0.0000 16 C12 -2.5951 -2.1716 2.4752 C.3 1 <0> 0.0000 17 C13 -1.7827 -1.2840 1.5468 C.3 1 <0> 0.0000 18 C14 -2.3483 -3.8308 4.3817 C.3 1 <0> 0.0000 19 C15 -2.8629 -2.9049 5.4888 C.3 1 <0> 0.0000 20 C16 -3.1306 -3.6707 6.7571 C.ar 1 <0> 0.0000 21 C17 -4.3368 -4.3622 6.9315 C.ar 1 <0> 0.0000 22 C18 -4.5672 -5.0887 8.1006 C.ar 1 <0> 0.0000 23 C19 -3.5969 -5.1303 9.1004 C.ar 1 <0> 0.0000 24 C20 -2.3956 -4.4464 8.9357 C.ar 1 <0> 0.0000 25 C21 -2.1610 -3.7199 7.7684 C.ar 1 <0> 0.0000 26 N4 0.7809 -0.5517 -2.1472 N.pl3 1 <0> 0.0000 27 H2 2.8869 0.1079 -3.4460 H 1 <0> 0.0000 28 H3 4.4983 1.7889 -4.2358 H 1 <0> 0.0000 29 H4 4.8922 3.8575 -2.9280 H 1 <0> 0.0000 30 H5 1.9880 2.6199 -0.0447 H 1 <0> 0.0000 31 H6 0.9634 -0.4592 -3.2168 H 1 <0> 0.0000 32 H7 -1.5118 -2.7107 -0.0006 H 1 <0> 0.0000 33 H8 0.5512 -3.7542 0.7602 H 1 <0> 0.0000 34 H9 0.7573 -2.5682 2.0352 H 1 <0> 0.0000 35 H10 -1.5505 -4.5864 1.8343 H 1 <0> 0.0000 36 H11 -0.2054 -4.5631 3.0134 H 1 <0> 0.0000 37 H12 -3.2747 -2.8340 1.9283 H 1 <0> 0.0000 38 H13 -3.1687 -1.5523 3.1706 H 1 <0> 0.0000 39 H14 -2.4626 -0.6807 0.9343 H 1 <0> 0.0000 40 H15 -1.2074 -0.5754 2.1545 H 1 <0> 0.0000 41 H16 -3.1530 -4.4120 3.9175 H 1 <0> 0.0000 42 H17 -1.5978 -4.5213 4.7818 H 1 <0> 0.0000 43 H18 -2.1370 -2.1078 5.6954 H 1 <0> 0.0000 44 H19 -3.7845 -2.3998 5.1727 H 1 <0> 0.0000 45 H20 -5.1153 -4.3375 6.1731 H 1 <0> 0.0000 46 H21 -5.5069 -5.6186 8.2400 H 1 <0> 0.0000 47 H22 -3.7824 -5.6931 10.0144 H 1 <0> 0.0000 48 H23 -1.6456 -4.4764 9.7236 H 1 <0> 0.0000 49 H24 -1.2160 -3.1883 7.6703 H 1 <0> 0.0000 50 H25 -1.0045 -2.4136 3.7373 H 1 <0> 0.0000 @BOND 1 1 26 1 2 1 11 2 3 2 16 1 4 2 15 1 5 2 18 1 6 2 50 1 7 3 27 1 8 3 4 ar 9 3 8 ar 10 4 28 1 11 4 5 ar 12 5 29 1 13 5 6 ar 14 6 7 ar 15 7 8 ar 16 7 30 1 17 8 9 1 18 9 26 1 19 9 10 2 20 10 11 1 21 10 12 1 22 11 13 1 23 26 31 1 24 13 32 1 25 13 17 1 26 13 14 1 27 14 33 1 28 14 15 1 29 14 34 1 30 15 35 1 31 15 36 1 32 16 37 1 33 16 17 1 34 16 38 1 35 17 39 1 36 17 40 1 37 18 41 1 38 18 42 1 39 18 19 1 40 19 44 1 41 19 20 1 42 19 43 1 43 20 21 ar 44 20 25 ar 45 21 45 1 46 21 22 ar 47 22 46 1 48 22 23 ar 49 23 47 1 50 23 24 ar 51 24 25 ar 52 24 48 1 53 25 49 1 @MOLECULE cpd_28 50 53 0 0 0 SMALL NO_CHARGES @ATOM 1 N1 -0.0842 -1.4538 -1.5700 N.2 1 <0> 0.0000 2 N2 -1.6536 -3.0356 3.2815 N.4 1 <0> 0.0000 3 C1 3.0321 1.0130 -2.8585 C.ar 1 <0> 0.0000 4 C2 3.9529 1.9617 -3.3111 C.ar 1 <0> 0.0000 5 N3 4.1732 3.1248 -2.5796 N.ar 1 <0> 0.0000 6 C3 3.4683 3.3456 -1.3994 C.ar 1 <0> 0.0000 7 C4 2.5406 2.4011 -0.9532 C.ar 1 <0> 0.0000 8 C5 2.3171 1.2137 -1.6679 C.ar 1 <0> 0.0000 9 C6 1.3754 0.2084 -1.1855 C.2 1 <0> 0.0000 10 C7 0.9092 -0.1967 0.0557 C.2 1 <0> 0.0000 11 C8 -0.0123 -1.2426 -0.2519 C.2 1 <0> 0.0000 12 H1 1.1821 0.1919 1.0357 H 1 <0> 0.0000 13 C9 -0.8546 -2.1063 0.6422 C.3 1 <0> 0.0000 14 C10 0.0001 -3.0966 1.4451 C.3 1 <0> 0.0000 15 C11 -0.8476 -3.9451 2.3770 C.3 1 <0> 0.0000 16 C12 -2.5951 -2.1716 2.4752 C.3 1 <0> 0.0000 17 C13 -1.7827 -1.2840 1.5468 C.3 1 <0> 0.0000 18 C14 -2.3483 -3.8308 4.3817 C.3 1 <0> 0.0000 19 C15 -2.8629 -2.9049 5.4888 C.3 1 <0> 0.0000 20 C16 -3.1306 -3.6707 6.7571 C.ar 1 <0> 0.0000 21 C17 -4.3368 -4.3622 6.9315 C.ar 1 <0> 0.0000 22 C18 -4.5672 -5.0887 8.1006 C.ar 1 <0> 0.0000 23 C19 -3.5969 -5.1303 9.1004 C.ar 1 <0> 0.0000 24 C20 -2.3956 -4.4464 8.9357 C.ar 1 <0> 0.0000 25 C21 -2.1610 -3.7199 7.7684 C.ar 1 <0> 0.0000 26 N4 0.7809 -0.5517 -2.1472 N.pl3 1 <0> 0.0000 27 H2 2.8869 0.1079 -3.4460 H 1 <0> 0.0000 28 H3 4.4983 1.7889 -4.2358 H 1 <0> 0.0000 29 H4 3.6312 4.2608 -0.8352 H 1 <0> 0.0000 30 H5 1.9880 2.6199 -0.0447 H 1 <0> 0.0000 31 H6 0.9634 -0.4592 -3.2168 H 1 <0> 0.0000 32 H7 -1.5118 -2.7107 -0.0006 H 1 <0> 0.0000 33 H8 0.5512 -3.7542 0.7602 H 1 <0> 0.0000 34 H9 0.7573 -2.5682 2.0352 H 1 <0> 0.0000 35 H10 -1.5505 -4.5864 1.8343 H 1 <0> 0.0000 36 H11 -0.2054 -4.5631 3.0134 H 1 <0> 0.0000 37 H12 -3.2747 -2.8340 1.9283 H 1 <0> 0.0000 38 H13 -3.1687 -1.5523 3.1706 H 1 <0> 0.0000 39 H14 -2.4626 -0.6807 0.9343 H 1 <0> 0.0000 40 H15 -1.2074 -0.5754 2.1545 H 1 <0> 0.0000 41 H16 -3.1530 -4.4120 3.9175 H 1 <0> 0.0000 42 H17 -1.5978 -4.5213 4.7818 H 1 <0> 0.0000 43 H18 -2.1370 -2.1078 5.6954 H 1 <0> 0.0000 44 H19 -3.7845 -2.3998 5.1727 H 1 <0> 0.0000 45 H20 -5.1153 -4.3375 6.1731 H 1 <0> 0.0000 46 H21 -5.5069 -5.6186 8.2400 H 1 <0> 0.0000 47 H22 -3.7824 -5.6931 10.0144 H 1 <0> 0.0000 48 H23 -1.6456 -4.4764 9.7236 H 1 <0> 0.0000 49 H24 -1.2160 -3.1883 7.6703 H 1 <0> 0.0000 50 H25 -1.0045 -2.4136 3.7373 H 1 <0> 0.0000 @BOND 1 1 26 1 2 1 11 2 3 2 16 1 4 2 15 1 5 2 18 1 6 2 50 1 7 3 27 1 8 3 4 ar 9 3 8 ar 10 4 28 1 11 4 5 ar 12 5 6 ar 13 6 7 ar 14 6 29 1 15 7 8 ar 16 7 30 1 17 8 9 1 18 9 26 1 19 9 10 2 20 10 11 1 21 10 12 1 22 11 13 1 23 26 31 1 24 13 32 1 25 13 17 1 26 13 14 1 27 14 33 1 28 14 15 1 29 14 34 1 30 15 35 1 31 15 36 1 32 16 37 1 33 16 17 1 34 16 38 1 35 17 39 1 36 17 40 1 37 18 41 1 38 18 42 1 39 18 19 1 40 19 44 1 41 19 20 1 42 19 43 1 43 20 21 ar 44 20 25 ar 45 21 45 1 46 21 22 ar 47 22 46 1 48 22 23 ar 49 23 47 1 50 23 24 ar 51 24 25 ar 52 24 48 1 53 25 49 1 @MOLECULE cpd_29 47 50 0 0 0 SMALL NO_CHARGES @ATOM 1 N1 -1.4032 -2.5967 3.0061 N.4 1 <0> 0.0000 2 C1 -0.4722 -2.4117 1.8459 C.3 1 <0> 0.0000 3 C2 -1.7103 -4.0520 3.1952 C.3 1 <0> 0.0000 4 C3 -0.1478 -0.9266 1.6297 C.3 1 <0> 0.0000 5 C4 0.7340 -0.7227 0.3908 C.3 1 <0> 0.0000 6 O1 1.1260 0.6516 0.3365 O.3 1 <0> 0.0000 7 C5 1.9076 1.1021 -0.6935 C.ar 1 <0> 0.0000 8 C6 2.2637 2.4531 -0.6639 C.ar 1 <0> 0.0000 9 C7 3.0613 3.0024 -1.6707 C.ar 1 <0> 0.0000 10 C8 3.5111 2.2042 -2.7216 C.ar 1 <0> 0.0000 11 C9 3.1598 0.8558 -2.7573 C.ar 1 <0> 0.0000 12 C10 2.3633 0.3032 -1.7508 C.ar 1 <0> 0.0000 13 H1 4.1289 2.6288 -3.5046 H 1 <0> 0.0000 14 H2 0.3647 -0.5129 2.5266 H 1 <0> 0.0000 15 O2 -1.3909 -0.2652 1.3989 O.3 1 <0> 0.0000 16 C11 -2.2731 -0.3177 2.5118 C.3 1 <0> 0.0000 17 H3 -3.1868 0.2684 2.2750 H 1 <0> 0.0000 18 H4 -1.7995 0.1600 3.3972 H 1 <0> 0.0000 19 C12 -2.6383 -1.7773 2.7936 C.3 1 <0> 0.0000 20 H5 -3.3078 -1.8166 3.6836 H 1 <0> 0.0000 21 H6 -3.2241 -2.1784 1.9350 H 1 <0> 0.0000 22 H7 -2.0865 -4.4596 2.2287 H 1 <0> 0.0000 23 H8 -0.7889 -4.6273 3.4463 H 1 <0> 0.0000 24 H9 3.3399 4.0677 -1.6454 H 1 <0> 0.0000 25 H10 3.5206 0.2319 -3.5909 H 1 <0> 0.0000 26 H11 2.1054 -0.7654 -1.8122 H 1 <0> 0.0000 27 H12 1.9127 3.0952 0.1624 H 1 <0> 0.0000 28 H13 0.1790 -1.0053 -0.5317 H 1 <0> 0.0000 29 H14 1.6398 -1.3640 0.4655 H 1 <0> 0.0000 30 H15 0.4751 -2.9719 2.0160 H 1 <0> 0.0000 31 H16 -0.9248 -2.8269 0.9157 H 1 <0> 0.0000 32 N2 -4.6247 -4.9168 5.2810 N.pl3 1 <0> 0.0000 33 C13 -2.7475 -4.2937 4.2580 C.2 1 <0> 0.0000 34 C14 -3.9980 -4.8450 4.0588 C.2 1 <0> 0.0000 35 C15 -2.6331 -4.0642 5.6513 C.ar 1 <0> 0.0000 36 C16 -3.8059 -4.4358 6.2767 C.ar 1 <0> 0.0000 37 C17 -1.5755 -3.5696 6.4103 C.ar 1 <0> 0.0000 38 C18 -4.0170 -4.3268 7.6024 C.ar 1 <0> 0.0000 39 C19 -1.7745 -3.4566 7.7881 C.ar 1 <0> 0.0000 40 C20 -3.0008 -3.8368 8.3443 C.ar 1 <0> 0.0000 41 H17 -4.4807 -5.1883 3.1333 H 1 <0> 0.0000 42 H18 -5.5979 -5.2931 5.4059 H 1 <0> 0.0000 43 H19 -0.6069 -3.2916 5.9704 H 1 <0> 0.0000 44 H20 -0.9736 -3.0755 8.4445 H 1 <0> 0.0000 45 H21 -3.1753 -3.7556 9.4314 H 1 <0> 0.0000 46 H22 -4.9588 -4.6187 8.0527 H 1 <0> 0.0000 47 H23 -0.9461 -2.2639 3.8405 H 1 <0> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 19 1 4 1 47 1 5 2 31 1 6 2 30 1 7 2 4 1 8 3 22 1 9 3 23 1 10 3 33 1 11 4 5 1 12 4 15 1 13 4 14 1 14 5 28 1 15 5 29 1 16 5 6 1 17 6 7 1 18 7 12 ar 19 7 8 ar 20 8 9 ar 21 8 27 1 22 9 10 ar 23 9 24 1 24 10 11 ar 25 10 13 1 26 11 25 1 27 11 12 ar 28 12 26 1 29 15 16 1 30 16 19 1 31 16 17 1 32 16 18 1 33 19 21 1 34 19 20 1 35 32 34 1 36 32 42 1 37 32 36 1 38 33 34 2 39 33 35 1 40 34 41 1 41 35 36 ar 42 35 37 ar 43 36 38 ar 44 37 43 1 45 37 39 ar 46 38 40 ar 47 39 40 ar 48 39 44 1 49 40 45 1 50 38 46 1 @MOLECULE cpd_30 59 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 3.0347 3.4257 -2.1920 C.ar 1 <0> 0.0000 2 C2 3.7047 2.5378 -3.0312 C.ar 1 <0> 0.0000 3 C3 3.5179 1.1681 -2.8581 C.ar 1 <0> 0.0000 4 C4 2.6696 0.6876 -1.8571 C.ar 1 <0> 0.0000 5 C5 1.9879 1.5702 -1.0037 C.ar 1 <0> 0.0000 6 C6 2.1857 2.9481 -1.1905 C.ar 1 <0> 0.0000 7 C7 1.0751 1.0940 0.0726 C.2 1 <0> 0.0000 8 O1 0.5044 1.8845 0.7937 O.2 1 <0> 0.0000 9 C8 0.8867 -0.4117 0.2376 C.3 1 <0> 0.0000 10 C9 -0.0760 -0.7756 1.3741 C.3 1 <0> 0.0000 11 C10 -0.2617 -2.2997 1.5152 C.3 1 <0> 0.0000 12 N1 -1.0752 -2.7399 2.6973 N.4 1 <0> 0.0000 13 C11 -2.4735 -2.2118 2.6444 C.3 1 <0> 0.0000 14 C12 -3.3445 -2.6848 3.8204 C.3 1 <0> 0.0000 15 C13 -1.9171 -4.7777 3.9435 C.3 1 <0> 0.0000 16 C14 -1.1015 -4.2337 2.7601 C.3 1 <0> 0.0000 17 C15 -3.3422 -4.2103 3.9861 C.3 1 <0> 0.0000 18 F1 4.5073 2.9903 -3.9793 F 1 <0> 0.0000 19 C16 -4.1909 -4.8527 2.8647 C.2 1 <0> 0.0000 20 N2 -5.2204 -5.5202 3.4763 N.am 1 <0> 0.0000 21 O2 -4.0100 -4.7977 1.6725 O.2 1 <0> 0.0000 22 C17 -6.1987 -6.2344 2.6792 C.3 1 <0> 0.0000 23 H1 3.1800 4.5103 -2.3241 H 1 <0> 0.0000 24 H2 4.0462 0.4633 -3.5217 H 1 <0> 0.0000 25 H3 2.5489 -0.4037 -1.7554 H 1 <0> 0.0000 26 H4 1.6671 3.6726 -0.5393 H 1 <0> 0.0000 27 H5 0.4954 -0.8396 -0.7140 H 1 <0> 0.0000 28 H6 1.8753 -0.8854 0.4383 H 1 <0> 0.0000 29 H7 0.3090 -0.3604 2.3340 H 1 <0> 0.0000 30 H8 -1.0613 -0.2936 1.1804 H 1 <0> 0.0000 31 H9 0.7523 -2.7616 1.5786 H 1 <0> 0.0000 32 H10 -0.7165 -2.6885 0.5755 H 1 <0> 0.0000 33 H11 -2.9573 -2.5080 1.6855 H 1 <0> 0.0000 34 H12 -2.4687 -1.0980 2.6502 H 1 <0> 0.0000 35 H13 -2.9834 -2.1841 4.7428 H 1 <0> 0.0000 36 H14 -4.3898 -2.3261 3.6758 H 1 <0> 0.0000 37 H15 -1.9601 -5.8902 3.8862 H 1 <0> 0.0000 38 H16 -1.3681 -4.5485 4.8800 H 1 <0> 0.0000 39 H17 -1.5102 -4.6500 1.8117 H 1 <0> 0.0000 40 H18 -0.0612 -4.6304 2.8380 H 1 <0> 0.0000 41 C18 -5.2701 -5.4716 4.9177 C.3 1 <0> 0.0000 42 N3 -4.0900 -4.6496 5.1812 N.pl3 1 <0> 0.0000 43 C19 -3.8070 -4.3788 6.5384 C.ar 1 <0> 0.0000 44 C20 -4.6308 -4.8814 7.5628 C.ar 1 <0> 0.0000 45 C21 -4.3700 -4.6265 8.9102 C.ar 1 <0> 0.0000 46 C22 -3.2729 -3.8569 9.2794 C.ar 1 <0> 0.0000 47 C23 -2.4412 -3.3447 8.2887 C.ar 1 <0> 0.0000 48 C24 -2.7063 -3.6034 6.9429 C.ar 1 <0> 0.0000 49 H19 -6.2148 -4.9941 5.2648 H 1 <0> 0.0000 50 H20 -5.1887 -6.4938 5.3518 H 1 <0> 0.0000 51 H21 -5.5140 -5.4978 7.3368 H 1 <0> 0.0000 52 H22 -5.0383 -5.0364 9.6881 H 1 <0> 0.0000 53 H23 -3.0644 -3.6525 10.3437 H 1 <0> 0.0000 54 H24 -1.5666 -2.7325 8.5695 H 1 <0> 0.0000 55 H25 -2.0110 -3.1720 6.2114 H 1 <0> 0.0000 56 H26 -0.6356 -2.3878 3.5332 H 1 <0> 0.0000 57 H27 -5.9517 -6.1267 1.6127 H 1 <0> 0.0000 58 H28 -7.1994 -5.8185 2.8676 H 1 <0> 0.0000 59 H29 -6.1870 -7.2999 2.9524 H 1 <0> 0.0000 @BOND 1 11 12 1 2 19 20 am 3 41 42 1 4 1 2 ar 5 1 23 1 6 1 6 ar 7 2 18 1 8 2 3 ar 9 3 24 1 10 3 4 ar 11 4 25 1 12 4 5 ar 13 5 6 ar 14 5 7 1 15 6 26 1 16 7 9 1 17 7 8 2 18 9 27 1 19 9 28 1 20 9 10 1 21 10 11 1 22 10 30 1 23 10 29 1 24 11 32 1 25 11 31 1 26 12 16 1 27 12 56 1 28 12 13 1 29 13 33 1 30 13 34 1 31 13 14 1 32 14 17 1 33 14 36 1 34 14 35 1 35 15 16 1 36 15 37 1 37 15 38 1 38 15 17 1 39 16 39 1 40 16 40 1 41 17 19 1 42 17 42 1 43 19 21 2 44 20 22 1 45 20 41 1 46 41 50 1 47 41 49 1 48 42 43 1 49 43 48 ar 50 43 44 ar 51 44 51 1 52 44 45 ar 53 45 46 ar 54 45 52 1 55 46 47 ar 56 46 53 1 57 47 48 ar 58 47 54 1 59 48 55 1 60 22 57 1 61 22 58 1 62 22 59 1 @MOLECULE cpd_31 51 54 0 0 0 SMALL NO_CHARGES @ATOM 1 N1 -0.0842 -1.4538 -1.5700 N.2 1 <0> 0.0000 2 N2 -1.6536 -3.0356 3.2815 N.4 1 <0> 0.0000 3 C1 3.0321 1.0130 -2.8585 C.ar 1 <0> 0.0000 4 C2 3.9529 1.9617 -3.3111 C.ar 1 <0> 0.0000 5 C3 4.1732 3.1248 -2.5796 C.ar 1 <0> 0.0000 6 C4 3.4683 3.3456 -1.3994 C.ar 1 <0> 0.0000 7 C5 2.5406 2.4011 -0.9532 C.ar 1 <0> 0.0000 8 C6 2.3171 1.2137 -1.6679 C.ar 1 <0> 0.0000 9 C7 1.3754 0.2084 -1.1855 C.2 1 <0> 0.0000 10 C8 0.9092 -0.1967 0.0557 C.2 1 <0> 0.0000 11 C9 -0.0123 -1.2426 -0.2519 C.2 1 <0> 0.0000 12 H1 1.1821 0.1919 1.0357 H 1 <0> 0.0000 13 C10 -0.8546 -2.1063 0.6422 C.3 1 <0> 0.0000 14 C11 0.0001 -3.0966 1.4451 C.3 1 <0> 0.0000 15 C12 -0.8476 -3.9451 2.3770 C.3 1 <0> 0.0000 16 C13 -2.5951 -2.1716 2.4752 C.3 1 <0> 0.0000 17 C14 -1.7827 -1.2840 1.5468 C.3 1 <0> 0.0000 18 C15 -2.3483 -3.8308 4.3817 C.3 1 <0> 0.0000 19 C16 -2.8629 -2.9049 5.4888 C.3 1 <0> 0.0000 20 C17 -3.1306 -3.6707 6.7571 C.ar 1 <0> 0.0000 21 C18 -4.3368 -4.3622 6.9315 C.ar 1 <0> 0.0000 22 C19 -4.5672 -5.0887 8.1006 C.ar 1 <0> 0.0000 23 C20 -3.5969 -5.1303 9.1004 C.ar 1 <0> 0.0000 24 C21 -2.3956 -4.4464 8.9357 C.ar 1 <0> 0.0000 25 C22 -2.1610 -3.7199 7.7684 C.ar 1 <0> 0.0000 26 N3 0.7809 -0.5517 -2.1472 N.pl3 1 <0> 0.0000 27 H2 2.8869 0.1079 -3.4460 H 1 <0> 0.0000 28 H3 4.4983 1.7889 -4.2358 H 1 <0> 0.0000 29 Cl1 5.3266 4.3124 -3.1470 Cl 1 <0> 0.0000 30 H4 3.6312 4.2608 -0.8352 H 1 <0> 0.0000 31 H5 1.9880 2.6199 -0.0447 H 1 <0> 0.0000 32 H6 0.9634 -0.4592 -3.2168 H 1 <0> 0.0000 33 H7 -1.5118 -2.7107 -0.0006 H 1 <0> 0.0000 34 H8 0.5512 -3.7542 0.7602 H 1 <0> 0.0000 35 H9 0.7573 -2.5682 2.0352 H 1 <0> 0.0000 36 H10 -1.5505 -4.5864 1.8343 H 1 <0> 0.0000 37 H11 -0.2054 -4.5631 3.0134 H 1 <0> 0.0000 38 H12 -3.2747 -2.8340 1.9283 H 1 <0> 0.0000 39 H13 -3.1687 -1.5523 3.1706 H 1 <0> 0.0000 40 H14 -2.4626 -0.6807 0.9343 H 1 <0> 0.0000 41 H15 -1.2074 -0.5754 2.1545 H 1 <0> 0.0000 42 H16 -3.1530 -4.4120 3.9175 H 1 <0> 0.0000 43 H17 -1.5978 -4.5213 4.7818 H 1 <0> 0.0000 44 H18 -2.1370 -2.1078 5.6954 H 1 <0> 0.0000 45 H19 -3.7845 -2.3998 5.1727 H 1 <0> 0.0000 46 H20 -5.1153 -4.3375 6.1731 H 1 <0> 0.0000 47 H21 -5.5069 -5.6186 8.2400 H 1 <0> 0.0000 48 H22 -3.7824 -5.6931 10.0144 H 1 <0> 0.0000 49 H23 -1.6456 -4.4764 9.7236 H 1 <0> 0.0000 50 H24 -1.2160 -3.1883 7.6703 H 1 <0> 0.0000 51 H25 -1.0045 -2.4136 3.7373 H 1 <0> 0.0000 @BOND 1 1 26 1 2 1 11 2 3 2 16 1 4 2 15 1 5 2 18 1 6 2 51 1 7 3 27 1 8 3 4 ar 9 3 8 ar 10 4 28 1 11 4 5 ar 12 5 29 1 13 5 6 ar 14 6 7 ar 15 6 30 1 16 7 8 ar 17 7 31 1 18 8 9 1 19 9 26 1 20 9 10 2 21 10 11 1 22 10 12 1 23 11 13 1 24 26 32 1 25 13 33 1 26 13 17 1 27 13 14 1 28 14 34 1 29 14 15 1 30 14 35 1 31 15 36 1 32 15 37 1 33 16 38 1 34 16 17 1 35 16 39 1 36 17 40 1 37 17 41 1 38 18 42 1 39 18 43 1 40 18 19 1 41 19 45 1 42 19 20 1 43 19 44 1 44 20 21 ar 45 20 25 ar 46 21 46 1 47 21 22 ar 48 22 47 1 49 22 23 ar 50 23 48 1 51 23 24 ar 52 24 25 ar 53 24 49 1 54 25 50 1 @MOLECULE cpd_32 48 51 0 0 0 SMALL NO_CHARGES @ATOM 1 N1 0.0238 -1.7448 -1.7879 N.2 1 <0> 0.0000 2 N2 -1.5575 -2.9755 3.2496 N.4 1 <0> 0.0000 3 C1 2.9979 1.2411 -2.8733 C.2 1 <0> 0.0000 4 C2 3.8445 2.4419 -2.8231 C.2 1 <0> 0.0000 5 H1 4.5117 2.7419 -3.6312 H 1 <0> 0.0000 6 C3 3.7025 3.1164 -1.6799 C.2 1 <0> 0.0000 7 S1 2.5421 2.3658 -0.5614 S.3 1 <0> 0.0000 8 C4 2.2669 1.0799 -1.7660 C.2 1 <0> 0.0000 9 C5 1.3179 -0.0198 -1.4971 C.2 1 <0> 0.0000 10 C6 0.7761 -0.3104 -0.3089 C.2 1 <0> 0.0000 11 C7 -0.0808 -1.4776 -0.5533 C.2 1 <0> 0.0000 12 H2 0.9421 0.2036 0.6370 H 1 <0> 0.0000 13 C8 -0.9166 -2.2440 0.4405 C.3 1 <0> 0.0000 14 C9 0.0116 -3.1519 1.2831 C.3 1 <0> 0.0000 15 C10 -0.8116 -3.9093 2.3580 C.3 1 <0> 0.0000 16 C11 -2.4763 -2.1170 2.4509 C.3 1 <0> 0.0000 17 C12 -1.7073 -1.2980 1.3788 C.3 1 <0> 0.0000 18 C13 -2.2373 -3.7188 4.3518 C.3 1 <0> 0.0000 19 C14 -2.9137 -2.8159 5.4217 C.3 1 <0> 0.0000 20 C15 -3.1959 -3.6273 6.6956 C.ar 1 <0> 0.0000 21 C16 -4.4079 -4.3091 6.8535 C.ar 1 <0> 0.0000 22 C17 -4.6655 -5.0293 8.0238 C.ar 1 <0> 0.0000 23 C18 -3.7084 -5.0790 9.0412 C.ar 1 <0> 0.0000 24 C19 -2.4911 -4.4113 8.8830 C.ar 1 <0> 0.0000 25 C20 -2.2356 -3.6921 7.7121 C.ar 1 <0> 0.0000 26 N3 0.8678 -0.8722 -2.3769 N.pl3 1 <0> 0.0000 27 H3 2.9921 0.5727 -3.7328 H 1 <0> 0.0000 28 H4 4.2385 4.0351 -1.4426 H 1 <0> 0.0000 29 H5 1.1084 -0.8847 -3.3775 H 1 <0> 0.0000 30 H6 -1.6359 -2.8692 -0.1162 H 1 <0> 0.0000 31 H7 0.5252 -3.8715 0.6231 H 1 <0> 0.0000 32 H8 0.7779 -2.5342 1.7800 H 1 <0> 0.0000 33 H9 -1.5160 -4.5907 1.8512 H 1 <0> 0.0000 34 H10 -0.1068 -4.5323 2.9366 H 1 <0> 0.0000 35 H11 -3.2398 -2.7396 1.9550 H 1 <0> 0.0000 36 H12 -3.0019 -1.3888 3.0898 H 1 <0> 0.0000 37 H13 -2.4110 -0.6934 0.7821 H 1 <0> 0.0000 38 H14 -1.0169 -0.6115 1.8938 H 1 <0> 0.0000 39 H15 -2.9961 -4.4071 3.9428 H 1 <0> 0.0000 40 H16 -1.4886 -4.3333 4.8826 H 1 <0> 0.0000 41 H17 -2.2533 -1.9715 5.6744 H 1 <0> 0.0000 42 H18 -3.8604 -2.3989 5.0445 H 1 <0> 0.0000 43 H19 -5.1547 -4.2829 6.0665 H 1 <0> 0.0000 44 H20 -5.6100 -5.5511 8.1436 H 1 <0> 0.0000 45 H21 -3.9097 -5.6344 9.9522 H 1 <0> 0.0000 46 H22 -1.7438 -4.4512 9.6697 H 1 <0> 0.0000 47 H23 -1.2835 -3.1840 7.5966 H 1 <0> 0.0000 48 H24 -0.8829 -2.3635 3.6813 H 1 <0> 0.0000 @BOND 1 1 26 1 2 1 11 2 3 2 16 1 4 2 15 1 5 2 18 1 6 2 48 1 7 3 27 1 8 3 4 1 9 3 8 2 10 4 6 2 11 4 5 1 12 6 7 1 13 6 28 1 14 7 8 1 15 8 9 1 16 9 26 1 17 9 10 2 18 10 11 1 19 10 12 1 20 11 13 1 21 26 29 1 22 13 30 1 23 13 17 1 24 13 14 1 25 14 31 1 26 14 15 1 27 14 32 1 28 15 33 1 29 15 34 1 30 16 35 1 31 16 17 1 32 16 36 1 33 17 37 1 34 17 38 1 35 18 39 1 36 18 40 1 37 18 19 1 38 19 42 1 39 19 20 1 40 19 41 1 41 20 21 ar 42 20 25 ar 43 21 43 1 44 21 22 ar 45 22 44 1 46 22 23 ar 47 23 45 1 48 23 24 ar 49 24 25 ar 50 24 46 1 51 25 47 1 @MOLECULE cpd_33 45 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -1.2946 0.5600 0.0854 C.ar 1 <0> 0.0000 2 N1 -2.4768 0.8150 -0.5141 N.ar 1 <0> 0.0000 3 C2 -2.6906 1.9708 -1.1745 C.ar 1 <0> 0.0000 4 C3 -1.6809 2.9338 -1.2287 C.ar 1 <0> 0.0000 5 C4 -0.4551 2.6352 -0.6308 C.ar 1 <0> 0.0000 6 N2 -0.2759 1.4374 -0.0389 N.ar 1 <0> 0.0000 7 N3 -1.1209 -0.5621 0.8271 N.pl3 1 <0> 0.0000 8 C5 0.2323 -1.0701 1.0573 C.3 1 <0> 0.0000 9 C6 0.2866 -2.6059 1.2729 C.3 1 <0> 0.0000 10 N4 -0.7554 -3.0387 2.2405 N.4 1 <0> 0.0000 11 C7 -2.0940 -2.7367 1.6677 C.3 1 <0> 0.0000 12 C8 -2.2764 -1.2127 1.4489 C.3 1 <0> 0.0000 13 C9 -0.6167 -4.4677 2.6406 C.3 1 <0> 0.0000 14 H1 -3.6454 2.1457 -1.6582 H 1 <0> 0.0000 15 H2 -1.8431 3.8871 -1.7208 H 1 <0> 0.0000 16 H3 0.3542 3.3574 -0.6371 H 1 <0> 0.0000 17 H4 0.9081 -0.8130 0.2236 H 1 <0> 0.0000 18 H5 0.6072 -0.5677 1.9631 H 1 <0> 0.0000 19 H6 0.1401 -3.1111 0.3031 H 1 <0> 0.0000 20 H7 1.2969 -2.8723 1.6308 H 1 <0> 0.0000 21 H8 -2.2196 -3.2550 0.7015 H 1 <0> 0.0000 22 H9 -2.9086 -3.0793 2.3297 H 1 <0> 0.0000 23 H10 -3.2093 -1.0537 0.8824 H 1 <0> 0.0000 24 H11 -2.3989 -0.7308 2.4324 H 1 <0> 0.0000 25 H12 0.3886 -4.6688 3.0466 H 1 <0> 0.0000 26 H13 -0.7622 -5.1223 1.7657 H 1 <0> 0.0000 27 C10 -3.0644 -4.3161 6.9864 C.ar 1 <0> 0.0000 28 C11 -4.0233 -5.0909 7.6488 C.ar 1 <0> 0.0000 29 C12 -2.5489 -3.1813 7.6264 C.ar 1 <0> 0.0000 30 C13 -4.4687 -4.7348 8.9255 C.ar 1 <0> 0.0000 31 C14 -2.9887 -2.8256 8.9040 C.ar 1 <0> 0.0000 32 C15 -3.9514 -3.6000 9.5549 C.ar 1 <0> 0.0000 33 H14 -4.4306 -5.9783 7.1740 H 1 <0> 0.0000 34 H15 -1.8068 -2.5562 7.1441 H 1 <0> 0.0000 35 H16 -5.2165 -5.3401 9.4277 H 1 <0> 0.0000 36 H17 -2.5829 -1.9445 9.3918 H 1 <0> 0.0000 37 H18 -4.2982 -3.3201 10.5447 H 1 <0> 0.0000 38 C16 -1.6081 -4.8280 3.7220 C.2 1 <0> 0.0000 39 N5 -1.6524 -4.2257 4.8900 N.pl3 1 <0> 0.0000 40 N6 -3.1875 -5.6316 4.9404 N.2 1 <0> 0.0000 41 C17 -2.5658 -5.7742 3.6510 C.2 1 <0> 0.0000 42 C18 -2.6205 -4.7213 5.5949 C.2 1 <0> 0.0000 43 H19 -1.0165 -3.4744 5.1900 H 1 <0> 0.0000 44 H20 -2.8118 -6.4593 2.8412 H 1 <0> 0.0000 45 H21 -0.6461 -2.4866 3.0767 H 1 <0> 0.0000 @BOND 1 1 2 ar 2 5 6 ar 3 9 10 1 4 38 39 1 5 1 7 1 6 1 6 ar 7 2 3 ar 8 3 14 1 9 3 4 ar 10 4 5 ar 11 4 15 1 12 5 16 1 13 7 12 1 14 7 8 1 15 8 9 1 16 8 17 1 17 8 18 1 18 9 19 1 19 9 20 1 20 10 13 1 21 10 11 1 22 10 45 1 23 11 21 1 24 11 22 1 25 11 12 1 26 12 23 1 27 12 24 1 28 13 26 1 29 13 25 1 30 13 38 1 31 27 42 1 32 27 28 ar 33 27 29 ar 34 28 33 1 35 28 30 ar 36 29 34 1 37 29 31 ar 38 30 35 1 39 30 32 ar 40 31 32 ar 41 31 36 1 42 32 37 1 43 38 41 2 44 39 42 1 45 39 43 1 46 40 41 1 47 40 42 2 48 41 44 1 @MOLECULE cpd_34 45 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 3.1175 0.8327 -2.4372 C.ar 1 <0> 0.0000 2 C2 3.8534 1.7862 -3.1381 C.ar 1 <0> 0.0000 3 C3 3.6833 3.1380 -2.8590 C.ar 1 <0> 0.0000 4 C4 2.7727 3.5257 -1.8790 C.ar 1 <0> 0.0000 5 C5 2.0278 2.5751 -1.1721 C.ar 1 <0> 0.0000 6 C6 2.1937 1.2015 -1.4422 C.ar 1 <0> 0.0000 7 S1 0.9019 3.2439 0.0237 S.3 1 <0> 0.0000 8 C7 1.4818 0.0467 -0.7625 C.3 1 <0> 0.0000 9 C8 0.3001 0.3215 0.1855 C.3 1 <0> 0.0000 10 C9 -0.7195 1.1372 -0.5867 C.ar 1 <0> 0.0000 11 C10 -0.5394 2.5215 -0.6915 C.ar 1 <0> 0.0000 12 C11 -1.4539 3.3132 -1.3869 C.ar 1 <0> 0.0000 13 C12 -2.5637 2.7268 -1.9984 C.ar 1 <0> 0.0000 14 C13 -2.7421 1.3466 -1.9231 C.ar 1 <0> 0.0000 15 C14 -1.8239 0.5562 -1.2301 C.ar 1 <0> 0.0000 16 Cl1 -4.0982 0.6007 -2.6760 Cl 1 <0> 0.0000 17 C15 0.6102 -1.8992 1.2661 C.3 1 <0> 0.0000 18 N1 -0.3286 -0.9112 0.7229 N.3 1 <0> 0.0000 19 C16 -0.1138 -3.1582 1.7676 C.3 1 <0> 0.0000 20 C17 -1.3109 -0.5674 1.7624 C.3 1 <0> 0.0000 21 C18 -2.0826 -1.7995 2.2505 C.3 1 <0> 0.0000 22 N2 -1.1491 -2.8311 2.7937 N.4 1 <0> 0.0000 23 C19 -1.8960 -4.0575 3.2054 C.3 1 <0> 0.0000 24 H1 -0.6802 -2.4474 3.6245 H 1 <0> 0.0000 25 H2 3.2752 -0.2331 -2.6762 H 1 <0> 0.0000 26 H3 4.5726 1.4712 -3.9138 H 1 <0> 0.0000 27 H4 4.2640 3.8972 -3.4106 H 1 <0> 0.0000 28 H5 2.6398 4.5996 -1.6647 H 1 <0> 0.0000 29 H6 1.1261 -0.6515 -1.5567 H 1 <0> 0.0000 30 H7 2.2713 -0.4981 -0.1959 H 1 <0> 0.0000 31 H8 0.6798 0.8984 1.0561 H 1 <0> 0.0000 32 H9 -1.2934 4.4023 -1.4625 H 1 <0> 0.0000 33 H10 -3.2870 3.3511 -2.5498 H 1 <0> 0.0000 34 H11 -1.9781 -0.5340 -1.1989 H 1 <0> 0.0000 35 H12 1.3224 -2.2177 0.4773 H 1 <0> 0.0000 36 H13 1.2089 -1.4500 2.0877 H 1 <0> 0.0000 37 H14 0.6350 -3.8734 2.1818 H 1 <0> 0.0000 38 H15 -0.5872 -3.6673 0.8955 H 1 <0> 0.0000 39 H16 -0.8028 -0.0805 2.6229 H 1 <0> 0.0000 40 H17 -2.0426 0.1714 1.3745 H 1 <0> 0.0000 41 H18 -2.6706 -2.2165 1.3999 H 1 <0> 0.0000 42 H19 -2.8213 -1.4909 3.0267 H 1 <0> 0.0000 43 H20 -2.6560 -3.8255 3.9851 H 1 <0> 0.0000 44 H21 -2.4285 -4.5211 2.3452 H 1 <0> 0.0000 45 H22 -1.2103 -4.8253 3.6291 H 1 <0> 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 7 1 12 6 8 1 13 7 11 1 14 8 9 1 15 8 29 1 16 8 30 1 17 9 10 1 18 9 18 1 19 9 31 1 20 10 11 ar 21 10 15 ar 22 11 12 ar 23 12 13 ar 24 12 32 1 25 13 14 ar 26 13 33 1 27 14 15 ar 28 14 16 1 29 15 34 1 30 17 18 1 31 17 19 1 32 17 35 1 33 17 36 1 34 18 20 1 35 19 22 1 36 19 37 1 37 19 38 1 38 20 21 1 39 20 39 1 40 20 40 1 41 21 22 1 42 21 41 1 43 21 42 1 44 22 23 1 45 22 24 1 46 23 43 1 47 23 44 1 48 23 45 1 @MOLECULE cpd_35 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 N1 -0.0606 -1.4740 -1.4063 N.2 1 <0> 0.0000 2 N2 -1.6255 -3.0703 3.3071 N.4 1 <0> 0.0000 3 C1 3.1167 1.0225 -2.8434 C.ar 1 <0> 0.0000 4 C2 4.0057 1.9958 -3.3060 C.ar 1 <0> 0.0000 5 C3 4.1570 3.1927 -2.6018 C.ar 1 <0> 0.0000 6 C4 3.3812 3.4274 -1.4634 C.ar 1 <0> 0.0000 7 C5 2.4217 2.4932 -1.0638 C.ar 1 <0> 0.0000 8 C6 2.3128 1.2614 -1.7209 C.ar 1 <0> 0.0000 9 C7 1.3468 0.1877 -1.2652 C.2 1 <0> 0.0000 10 C8 0.9713 -0.1233 -0.0141 C.2 1 <0> 0.0000 11 C9 0.0394 -1.2384 -0.1677 C.2 1 <0> 0.0000 12 C10 1.3362 0.4210 1.3433 C.3 1 <0> 0.0000 13 C11 -0.6346 -1.9581 0.9166 C.2 1 <0> 0.0000 14 C12 0.0590 -3.1691 1.4778 C.3 1 <0> 0.0000 15 C13 -0.8555 -3.9863 2.4235 C.3 1 <0> 0.0000 16 C14 -2.5432 -2.2353 2.4861 C.3 1 <0> 0.0000 17 C15 -1.8098 -1.5210 1.3815 C.2 1 <0> 0.0000 18 C16 -2.3244 -3.8058 4.3984 C.3 1 <0> 0.0000 19 C17 -2.9436 -2.8719 5.4758 C.3 1 <0> 0.0000 20 C18 -3.1988 -3.6635 6.7653 C.ar 1 <0> 0.0000 21 C19 -4.3846 -4.3884 6.9241 C.ar 1 <0> 0.0000 22 C20 -4.6217 -5.0989 8.1043 C.ar 1 <0> 0.0000 23 C21 -3.6709 -5.0921 9.1289 C.ar 1 <0> 0.0000 24 C22 -2.4810 -4.3765 8.9708 C.ar 1 <0> 0.0000 25 C23 -2.2443 -3.6685 7.7894 C.ar 1 <0> 0.0000 26 N3 0.7281 -0.6189 -2.0870 N.pl3 1 <0> 0.0000 27 H1 3.0636 0.0745 -3.3679 H 1 <0> 0.0000 28 H2 4.5805 1.8210 -4.2106 H 1 <0> 0.0000 29 H3 4.8722 3.9362 -2.9390 H 1 <0> 0.0000 30 H4 3.5211 4.3404 -0.8928 H 1 <0> 0.0000 31 H5 0.8112 -0.6067 -3.1134 H 1 <0> 0.0000 32 H6 -2.2561 -0.6229 0.9496 H 1 <0> 0.0000 33 H7 0.4415 -3.8040 0.6625 H 1 <0> 0.0000 34 H8 0.9213 -2.7960 2.0524 H 1 <0> 0.0000 35 H9 -1.5451 -4.6063 1.8270 H 1 <0> 0.0000 36 H10 -0.2079 -4.6708 2.9992 H 1 <0> 0.0000 37 H11 -3.3175 -2.8558 2.0070 H 1 <0> 0.0000 38 H12 -3.0504 -1.4739 3.0995 H 1 <0> 0.0000 39 H13 2.1533 1.1513 1.3381 H 1 <0> 0.0000 40 H14 1.6512 -0.4169 1.9814 H 1 <0> 0.0000 41 H15 -3.1130 -4.4560 3.9836 H 1 <0> 0.0000 42 H16 -1.5998 -4.4586 4.9152 H 1 <0> 0.0000 43 H17 -2.2569 -2.0410 5.7011 H 1 <0> 0.0000 44 H18 -3.8908 -2.4342 5.1239 H 1 <0> 0.0000 45 H19 -5.1243 -4.4028 6.1299 H 1 <0> 0.0000 46 H20 -5.5451 -5.6566 8.2249 H 1 <0> 0.0000 47 H21 -3.8557 -5.6420 10.0463 H 1 <0> 0.0000 48 H22 -1.7403 -4.3704 9.7645 H 1 <0> 0.0000 49 H23 -1.3123 -3.1241 7.6728 H 1 <0> 0.0000 50 H24 1.7544 2.7444 -0.2485 H 1 <0> 0.0000 51 H25 0.4377 0.8732 1.7911 H 1 <0> 0.0000 52 H26 -0.9667 -2.4479 3.7484 H 1 <0> 0.0000 @BOND 1 1 26 1 2 1 11 2 3 2 16 1 4 2 15 1 5 2 18 1 6 2 52 1 7 3 27 1 8 3 4 ar 9 3 8 ar 10 4 28 1 11 4 5 ar 12 5 29 1 13 5 6 ar 14 6 7 ar 15 6 30 1 16 7 8 ar 17 8 9 1 18 9 26 1 19 9 10 2 20 10 11 1 21 10 12 1 22 11 13 1 23 26 31 1 24 17 32 1 25 13 17 2 26 13 14 1 27 14 33 1 28 14 15 1 29 14 34 1 30 15 35 1 31 15 36 1 32 16 37 1 33 16 17 1 34 16 38 1 35 12 39 1 36 12 40 1 37 18 41 1 38 18 42 1 39 18 19 1 40 19 44 1 41 19 20 1 42 19 43 1 43 20 21 ar 44 20 25 ar 45 21 45 1 46 21 22 ar 47 22 46 1 48 22 23 ar 49 23 47 1 50 23 24 ar 51 24 25 ar 52 24 48 1 53 25 49 1 54 7 50 1 55 12 51 1 @MOLECULE cpd_36 50 54 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.2843 2.0489 -1.1389 C.ar 1 <0> 0.0000 2 C2 -1.1271 1.0422 -0.7060 C.ar 1 <0> 0.0000 3 C3 -2.4760 1.0230 -1.0797 C.ar 1 <0> 0.0000 4 C4 -2.9573 2.1155 -1.8126 C.ar 1 <0> 0.0000 5 C5 -2.1098 3.1669 -2.1948 C.ar 1 <0> 0.0000 6 C6 -0.7477 3.1429 -1.8684 C.ar 1 <0> 0.0000 7 C7 -0.1973 0.1843 0.1215 C.2 1 <0> 0.0000 8 C8 1.0344 0.6983 -0.0114 C.2 1 <0> 0.0000 9 N1 0.9751 1.7826 -0.7378 N.pl3 1 <0> 0.0000 10 C9 -0.5649 -0.9683 0.9658 C.2 1 <0> 0.0000 11 C10 0.1125 -2.1231 0.9949 C.2 1 <0> 0.0000 12 C11 -0.3574 -3.3099 1.8057 C.3 1 <0> 0.0000 13 N2 -1.2098 -2.9569 2.9774 N.4 1 <0> 0.0000 14 C12 -2.2917 -2.0364 2.5363 C.3 1 <0> 0.0000 15 C13 -1.7378 -0.7576 1.8730 C.3 1 <0> 0.0000 16 C14 -1.7402 -4.1882 3.6385 C.3 1 <0> 0.0000 17 Cl1 -2.7552 4.5161 -3.0855 Cl 1 <0> 0.0000 18 C15 -2.6313 -3.9508 4.8933 C.3 1 <0> 0.0000 19 C16 -1.8709 -3.3734 6.1217 C.3 1 <0> 0.0000 20 C17 -3.3428 -5.2362 5.3996 C.3 1 <0> 0.0000 21 C18 -3.6360 -4.8353 6.8386 C.ar 1 <0> 0.0000 22 C19 -4.6014 -5.3667 7.6944 C.ar 1 <0> 0.0000 23 C20 -2.8017 -3.8024 7.2493 C.ar 1 <0> 0.0000 24 C21 -4.7012 -4.8433 8.9884 C.ar 1 <0> 0.0000 25 C22 -2.8878 -3.2819 8.5417 C.ar 1 <0> 0.0000 26 C23 -3.8496 -3.8129 9.4092 C.ar 1 <0> 0.0000 27 H1 -3.1306 0.1970 -0.8267 H 1 <0> 0.0000 28 H2 -4.0060 2.1523 -2.0931 H 1 <0> 0.0000 29 H3 -0.0804 3.9439 -2.1666 H 1 <0> 0.0000 30 H4 1.9288 0.2784 0.4474 H 1 <0> 0.0000 31 H5 1.7884 2.3769 -0.9542 H 1 <0> 0.0000 32 H6 1.0255 -2.2280 0.4062 H 1 <0> 0.0000 33 H7 0.5129 -3.9112 2.1214 H 1 <0> 0.0000 34 H8 -0.9345 -3.9202 1.0916 H 1 <0> 0.0000 35 H9 -2.9761 -2.5557 1.8450 H 1 <0> 0.0000 36 H10 -2.8859 -1.6402 3.3732 H 1 <0> 0.0000 37 H11 -1.3005 -0.1230 2.6594 H 1 <0> 0.0000 38 H12 -2.5557 -0.1908 1.4069 H 1 <0> 0.0000 39 H13 -0.9068 -4.8437 3.9448 H 1 <0> 0.0000 40 H14 -2.3489 -4.7551 2.9151 H 1 <0> 0.0000 41 H15 -3.4747 -3.2782 4.6764 H 1 <0> 0.0000 42 H16 -1.7354 -2.2815 6.0722 H 1 <0> 0.0000 43 H17 -0.8974 -3.8664 6.2677 H 1 <0> 0.0000 44 H18 -2.6671 -6.1042 5.3974 H 1 <0> 0.0000 45 H19 -4.2582 -5.4718 4.8314 H 1 <0> 0.0000 46 H20 -5.2568 -6.1633 7.3585 H 1 <0> 0.0000 47 H21 -5.4461 -5.2403 9.6709 H 1 <0> 0.0000 48 H22 -2.2249 -2.4846 8.8610 H 1 <0> 0.0000 49 H23 -3.9369 -3.4217 10.4180 H 1 <0> 0.0000 50 H24 -0.6394 -2.4687 3.6499 H 1 <0> 0.0000 @BOND 1 8 9 1 2 12 13 1 3 1 2 ar 4 1 6 ar 5 1 9 1 6 2 3 ar 7 2 7 1 8 3 27 1 9 3 4 ar 10 4 28 1 11 4 5 ar 12 5 17 1 13 5 6 ar 14 6 29 1 15 7 10 1 16 7 8 2 17 8 30 1 18 9 31 1 19 11 32 1 20 10 11 2 21 10 15 1 22 11 12 1 23 12 34 1 24 12 33 1 25 13 16 1 26 13 14 1 27 13 50 1 28 14 35 1 29 14 36 1 30 14 15 1 31 15 38 1 32 15 37 1 33 16 40 1 34 16 39 1 35 16 18 1 36 18 20 1 37 18 41 1 38 18 19 1 39 19 23 1 40 19 43 1 41 19 42 1 42 20 45 1 43 20 44 1 44 20 21 1 45 21 22 ar 46 21 23 ar 47 22 46 1 48 22 24 ar 49 23 25 ar 50 24 47 1 51 24 26 ar 52 25 26 ar 53 25 48 1 54 26 49 1 @MOLECULE cpd_37 47 50 0 0 0 SMALL NO_CHARGES @ATOM 1 Cl1 -4.4484 1.4367 -2.6431 Cl 1 <0> 0.0000 2 C1 -2.9117 1.6646 -1.8616 C.ar 1 <0> 0.0000 3 C2 -2.2789 2.9148 -1.8955 C.ar 1 <0> 0.0000 4 C3 -1.0056 3.0951 -1.3461 C.ar 1 <0> 0.0000 5 C4 -0.3712 1.9964 -0.7685 C.ar 1 <0> 0.0000 6 C5 -0.9680 0.7734 -0.7528 C.ar 1 <0> 0.0000 7 C6 -2.2313 0.5730 -1.3146 C.ar 1 <0> 0.0000 8 C7 1.0163 1.9738 -0.1553 C.3 1 <0> 0.0000 9 C8 -0.0655 -0.2771 -0.1418 C.3 1 <0> 0.0000 10 C9 0.9897 0.6040 0.5799 C.3 1 <0> 0.0000 11 C10 2.0829 2.1516 -1.2131 C.ar 1 <0> 0.0000 12 N1 -0.7653 -1.2835 0.6724 N.3 1 <0> 0.0000 13 C11 2.5624 3.4386 -1.4949 C.ar 1 <0> 0.0000 14 C12 3.5279 3.6468 -2.4830 C.ar 1 <0> 0.0000 15 C13 4.0290 2.5699 -3.2157 C.ar 1 <0> 0.0000 16 C14 3.5484 1.2860 -2.9547 C.ar 1 <0> 0.0000 17 C15 2.5817 1.0817 -1.9670 C.ar 1 <0> 0.0000 18 C16 -1.5661 -0.7555 1.7785 C.3 1 <0> 0.0000 19 C17 0.1645 -2.2934 1.1769 C.3 1 <0> 0.0000 20 C18 -0.5842 -3.4292 1.8821 C.3 1 <0> 0.0000 21 C19 -2.3347 -1.8811 2.4829 C.3 1 <0> 0.0000 22 N2 -1.4125 -2.9166 2.9928 N.4 1 <0> 0.0000 23 C20 -2.1853 -4.0244 3.5913 C.3 1 <0> 0.0000 24 H1 -0.8137 -2.5121 3.6956 H 1 <0> 0.0000 25 Cl2 5.2435 2.8255 -4.4463 Cl 1 <0> 0.0000 26 H2 -2.7914 3.7688 -2.3702 H 1 <0> 0.0000 27 H3 -0.5123 4.0809 -1.3815 H 1 <0> 0.0000 28 H4 -2.6870 -0.4291 -1.3355 H 1 <0> 0.0000 29 H5 1.1036 2.7905 0.5992 H 1 <0> 0.0000 30 H6 0.4189 -0.8067 -0.9911 H 1 <0> 0.0000 31 H7 1.9920 0.1248 0.6282 H 1 <0> 0.0000 32 H8 0.6752 0.7866 1.6316 H 1 <0> 0.0000 33 H9 2.1797 4.3074 -0.9324 H 1 <0> 0.0000 34 H10 3.8976 4.6655 -2.6870 H 1 <0> 0.0000 35 H11 3.9344 0.4323 -3.5360 H 1 <0> 0.0000 36 H12 2.2214 0.0561 -1.7981 H 1 <0> 0.0000 37 H13 -0.9240 -0.2314 2.5162 H 1 <0> 0.0000 38 H14 -2.2930 -0.0079 1.3978 H 1 <0> 0.0000 39 H15 0.7478 -2.7185 0.3318 H 1 <0> 0.0000 40 H16 0.8968 -1.8333 1.8741 H 1 <0> 0.0000 41 H17 0.1543 -4.1777 2.2540 H 1 <0> 0.0000 42 H18 -1.2175 -3.9581 1.1318 H 1 <0> 0.0000 43 H19 -3.0625 -2.3217 1.7621 H 1 <0> 0.0000 44 H20 -2.9383 -1.4469 3.3143 H 1 <0> 0.0000 45 H21 -2.8135 -3.6691 4.4391 H 1 <0> 0.0000 46 H22 -2.8647 -4.5059 2.8528 H 1 <0> 0.0000 47 H23 -1.5142 -4.8171 3.9923 H 1 <0> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 26 1 6 4 5 ar 7 4 27 1 8 5 6 ar 9 5 8 1 10 6 7 ar 11 6 9 1 12 7 28 1 13 8 11 1 14 8 10 1 15 8 29 1 16 9 12 1 17 9 10 1 18 9 30 1 19 10 31 1 20 10 32 1 21 11 13 ar 22 11 17 ar 23 12 18 1 24 12 19 1 25 13 14 ar 26 13 33 1 27 14 15 ar 28 14 34 1 29 15 16 ar 30 15 25 1 31 16 17 ar 32 16 35 1 33 17 36 1 34 18 21 1 35 18 37 1 36 18 38 1 37 19 20 1 38 19 39 1 39 19 40 1 40 20 22 1 41 20 41 1 42 20 42 1 43 21 22 1 44 21 43 1 45 21 44 1 46 22 23 1 47 22 24 1 48 23 45 1 49 23 46 1 50 23 47 1 @MOLECULE cpd_38 46 49 0 0 0 SMALL NO_CHARGES @ATOM 1 N1 -1.3997 -2.5943 3.0093 N.4 1 <0> 0.0000 2 C1 -0.4713 -2.4096 1.8469 C.3 1 <0> 0.0000 3 C2 -1.7082 -4.0493 3.1982 C.3 1 <0> 0.0000 4 C3 -0.1455 -0.9248 1.6309 C.3 1 <0> 0.0000 5 C4 0.7334 -0.7212 0.3900 C.3 1 <0> 0.0000 6 O1 1.1271 0.6526 0.3356 O.3 1 <0> 0.0000 7 C5 1.9067 1.1028 -0.6960 C.ar 1 <0> 0.0000 8 C6 2.2648 2.4533 -0.6664 C.ar 1 <0> 0.0000 9 C7 3.0606 3.0023 -1.6748 C.ar 1 <0> 0.0000 10 C8 3.5066 2.2042 -2.7274 C.ar 1 <0> 0.0000 11 C9 3.1535 0.8563 -2.7632 C.ar 1 <0> 0.0000 12 C10 2.3588 0.3040 -1.7550 C.ar 1 <0> 0.0000 13 H1 4.1231 2.6286 -3.5116 H 1 <0> 0.0000 14 H2 0.3698 -0.5124 2.5268 H 1 <0> 0.0000 15 O2 -1.3883 -0.2616 1.4037 O.3 1 <0> 0.0000 16 C11 -2.2678 -0.3137 2.5187 C.3 1 <0> 0.0000 17 H3 -3.1813 0.2737 2.2846 H 1 <0> 0.0000 18 H4 -1.7913 0.1628 3.4033 H 1 <0> 0.0000 19 C12 -2.6342 -1.7730 2.8004 C.3 1 <0> 0.0000 20 H5 -3.3015 -1.8120 3.6921 H 1 <0> 0.0000 21 H6 -3.2226 -2.1727 1.9430 H 1 <0> 0.0000 22 H7 -2.0874 -4.4557 2.2323 H 1 <0> 0.0000 23 H8 -0.7870 -4.6259 3.4465 H 1 <0> 0.0000 24 H9 3.3406 4.0672 -1.6494 H 1 <0> 0.0000 25 H10 3.5114 0.2325 -3.5981 H 1 <0> 0.0000 26 H11 2.0994 -0.7642 -1.8165 H 1 <0> 0.0000 27 H12 1.9166 3.0953 0.1612 H 1 <0> 0.0000 28 H13 0.1758 -1.0024 -0.5313 H 1 <0> 0.0000 29 H14 1.6386 -1.3638 0.4619 H 1 <0> 0.0000 30 H15 0.4757 -2.9712 2.0142 H 1 <0> 0.0000 31 H16 -0.9268 -2.8236 0.9175 H 1 <0> 0.0000 32 N2 -4.6185 -4.9117 5.2906 N.pl3 1 <0> 0.0000 33 C13 -2.7430 -4.2903 4.2633 C.2 1 <0> 0.0000 34 C14 -3.9948 -4.8398 4.0669 C.2 1 <0> 0.0000 35 C15 -2.6249 -4.0619 5.6565 C.ar 1 <0> 0.0000 36 C16 -3.7966 -4.4324 6.2845 C.ar 1 <0> 0.0000 37 C17 -1.5648 -3.5692 6.4132 C.ar 1 <0> 0.0000 38 N3 -4.0043 -4.3240 7.6109 N.ar 1 <0> 0.0000 39 C18 -1.7602 -3.4570 7.7916 C.ar 1 <0> 0.0000 40 C19 -2.9856 -3.8360 8.3506 C.ar 1 <0> 0.0000 41 H17 -4.4803 -5.1818 3.1424 H 1 <0> 0.0000 42 H18 -5.5919 -5.2868 5.4176 H 1 <0> 0.0000 43 H19 -0.5969 -3.2922 5.9711 H 1 <0> 0.0000 44 H20 -0.9571 -3.0774 8.4462 H 1 <0> 0.0000 45 H21 -3.1572 -3.7552 9.4382 H 1 <0> 0.0000 46 H22 -0.9400 -2.2626 3.8427 H 1 <0> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 19 1 4 1 46 1 5 2 31 1 6 2 30 1 7 2 4 1 8 3 22 1 9 3 23 1 10 3 33 1 11 4 5 1 12 4 15 1 13 4 14 1 14 5 28 1 15 5 29 1 16 5 6 1 17 6 7 1 18 7 12 ar 19 7 8 ar 20 8 9 ar 21 8 27 1 22 9 10 ar 23 9 24 1 24 10 11 ar 25 10 13 1 26 11 25 1 27 11 12 ar 28 12 26 1 29 15 16 1 30 16 19 1 31 16 17 1 32 16 18 1 33 19 21 1 34 19 20 1 35 32 34 1 36 32 42 1 37 32 36 1 38 33 34 2 39 33 35 1 40 34 41 1 41 35 36 ar 42 35 37 ar 43 36 38 ar 44 37 43 1 45 37 39 ar 46 38 40 ar 47 39 40 ar 48 39 44 1 49 40 45 1 @MOLECULE cpd_39 43 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.2930 0.9549 0.2562 C.ar 1 <0> 0.0000 2 C2 -0.2013 2.2080 -0.3539 C.ar 1 <0> 0.0000 3 C3 -1.4529 0.1674 0.1382 C.ar 1 <0> 0.0000 4 C4 -1.2621 2.7018 -1.1071 C.ar 1 <0> 0.0000 5 C5 -2.5077 0.6851 -0.6332 C.ar 1 <0> 0.0000 6 C6 -2.4146 1.9361 -1.2503 C.ar 1 <0> 0.0000 7 Cl1 -1.1449 4.2713 -1.8723 Cl 1 <0> 0.0000 8 N1 -1.6007 -1.0392 0.7254 N.pl3 1 <0> 0.0000 9 C7 -2.5880 -0.9347 1.8017 C.3 1 <0> 0.0000 10 C8 -0.3356 -1.7159 1.0010 C.3 1 <0> 0.0000 11 C9 -2.8149 -2.3061 2.4446 C.3 1 <0> 0.0000 12 C10 -0.6081 -3.0717 1.6530 C.3 1 <0> 0.0000 13 N2 -1.5211 -2.9573 2.8498 N.4 1 <0> 0.0000 14 C11 -1.7169 -4.2899 3.4387 C.3 1 <0> 0.0000 15 C12 -2.7673 -4.3809 4.5070 C.2 1 <0> 0.0000 16 C13 -4.0386 -4.8887 4.2895 C.2 1 <0> 0.0000 17 C14 -2.6943 -4.0430 5.8885 C.ar 1 <0> 0.0000 18 N3 -4.7133 -4.8504 5.4866 N.pl3 1 <0> 0.0000 19 C15 -3.9128 -4.3338 6.4781 C.ar 1 <0> 0.0000 20 C16 -1.6722 -3.5168 6.6845 C.ar 1 <0> 0.0000 21 H1 -5.7327 -5.1892 5.5982 H 1 <0> 0.0000 22 N4 -4.1998 -4.1373 7.7780 N.ar 1 <0> 0.0000 23 C17 -1.9500 -3.3119 8.0413 C.ar 1 <0> 0.0000 24 C18 -3.2151 -3.6314 8.5473 C.ar 1 <0> 0.0000 25 H2 -1.0787 -2.3706 3.5398 H 1 <0> 0.0000 26 H3 0.5619 0.6256 0.8356 H 1 <0> 0.0000 27 H4 0.6988 2.8020 -0.2445 H 1 <0> 0.0000 28 H5 -3.4118 0.1031 -0.7706 H 1 <0> 0.0000 29 H6 -3.2414 2.3111 -1.8426 H 1 <0> 0.0000 30 H7 -3.5552 -0.5581 1.4374 H 1 <0> 0.0000 31 H8 -2.2482 -0.2317 2.5766 H 1 <0> 0.0000 32 H9 0.2867 -1.1430 1.7042 H 1 <0> 0.0000 33 H10 0.2506 -1.8654 0.0823 H 1 <0> 0.0000 34 H11 -3.3488 -2.9496 1.7298 H 1 <0> 0.0000 35 H12 -3.4807 -2.1824 3.3113 H 1 <0> 0.0000 36 H13 0.3489 -3.5315 1.9405 H 1 <0> 0.0000 37 H14 -1.0586 -3.7368 0.9014 H 1 <0> 0.0000 38 H15 -0.7696 -4.6635 3.8544 H 1 <0> 0.0000 39 H16 -1.9941 -5.0014 2.6469 H 1 <0> 0.0000 40 H17 -4.4967 -5.2759 3.3807 H 1 <0> 0.0000 41 H18 -0.6933 -3.2821 6.2822 H 1 <0> 0.0000 42 H19 -1.1928 -2.9121 8.7061 H 1 <0> 0.0000 43 H20 -3.4439 -3.4797 9.5960 H 1 <0> 0.0000 @BOND 1 12 13 1 2 1 3 ar 3 1 26 1 4 1 2 ar 5 2 4 ar 6 2 27 1 7 3 8 1 8 3 5 ar 9 4 6 ar 10 4 7 1 11 5 28 1 12 5 6 ar 13 6 29 1 14 8 10 1 15 8 9 1 16 9 11 1 17 9 30 1 18 9 31 1 19 10 33 1 20 10 12 1 21 10 32 1 22 11 34 1 23 11 13 1 24 11 35 1 25 12 37 1 26 12 36 1 27 13 14 1 28 13 25 1 29 14 39 1 30 14 38 1 31 14 15 1 32 15 16 2 33 15 17 1 34 16 40 1 35 16 18 1 36 17 19 ar 37 17 20 ar 38 18 21 1 39 18 19 1 40 19 22 ar 41 20 41 1 42 20 23 ar 43 22 24 ar 44 23 24 ar 45 23 42 1 46 24 43 1 @MOLECULE cpd_40 48 51 0 0 0 SMALL NO_CHARGES @ATOM 1 N1 0.0991 -1.7638 -1.5167 N.2 1 <0> 0.0000 2 N2 -1.3629 -3.5194 3.2827 N.4 1 <0> 0.0000 3 C1 3.2031 1.1319 -2.3915 C.ar 1 <0> 0.0000 4 C2 3.9764 2.2304 -2.7796 C.ar 1 <0> 0.0000 5 C3 3.6243 3.5091 -2.3557 C.ar 1 <0> 0.0000 6 C4 2.5097 3.6973 -1.5423 C.ar 1 <0> 0.0000 7 C5 1.7419 2.5971 -1.1459 C.ar 1 <0> 0.0000 8 C6 2.0770 1.3059 -1.5733 C.ar 1 <0> 0.0000 9 C7 1.2604 0.1638 -1.1824 C.2 1 <0> 0.0000 10 C8 0.7300 -0.2238 0.0331 C.2 1 <0> 0.0000 11 C9 0.0241 -1.4229 -0.2270 C.2 1 <0> 0.0000 12 C10 -0.7142 -2.3328 0.7059 C.3 1 <0> 0.0000 13 C11 0.2493 -3.2878 1.4171 C.3 1 <0> 0.0000 14 C12 -0.5095 -4.2706 2.2891 C.3 1 <0> 0.0000 15 C13 -2.3408 -2.5832 2.6082 C.3 1 <0> 0.0000 16 C14 -1.5811 -1.5954 1.7304 C.3 1 <0> 0.0000 17 C15 -2.0410 -4.4770 4.2458 C.3 1 <0> 0.0000 18 N3 0.8305 -0.7841 -2.0745 N.pl3 1 <0> 0.0000 19 Cl1 4.5710 4.8615 -2.8369 Cl 1 <0> 0.0000 20 C16 -2.4639 -3.8243 5.5357 C.ar 1 <0> 0.0000 21 C17 -3.8233 -3.6618 5.8442 C.ar 1 <0> 0.0000 22 C18 -4.2103 -3.0701 7.0507 C.ar 1 <0> 0.0000 23 C19 -3.2445 -2.6306 7.9521 C.ar 1 <0> 0.0000 24 C20 -1.8917 -2.7861 7.6614 C.ar 1 <0> 0.0000 25 C21 -1.5008 -3.3839 6.4600 C.ar 1 <0> 0.0000 26 H1 -0.7417 -2.9438 3.8293 H 1 <0> 0.0000 27 H2 0.9991 -0.8113 -3.0751 H 1 <0> 0.0000 28 Cl2 -3.7232 -1.8970 9.4301 Cl 1 <0> 0.0000 29 H3 3.5044 0.1410 -2.7243 H 1 <0> 0.0000 30 H4 4.8496 2.0816 -3.4099 H 1 <0> 0.0000 31 H5 2.2332 4.6955 -1.2123 H 1 <0> 0.0000 32 H6 0.8701 2.7640 -0.5174 H 1 <0> 0.0000 33 H7 0.8591 0.2882 0.9764 H 1 <0> 0.0000 34 H8 -1.3950 -2.9447 0.0939 H 1 <0> 0.0000 35 H9 0.8437 -3.8458 0.6828 H 1 <0> 0.0000 36 H10 0.9636 -2.7217 2.0300 H 1 <0> 0.0000 37 H11 0.1918 -4.8902 2.8579 H 1 <0> 0.0000 38 H12 -1.1730 -4.9150 1.7016 H 1 <0> 0.0000 39 H13 -3.0383 -3.1941 2.0245 H 1 <0> 0.0000 40 H14 -2.8882 -2.0492 3.3906 H 1 <0> 0.0000 41 H15 -0.9618 -0.9468 2.3634 H 1 <0> 0.0000 42 H16 -2.2978 -0.9417 1.2183 H 1 <0> 0.0000 43 H17 -2.8843 -4.9340 3.7148 H 1 <0> 0.0000 44 H18 -1.3245 -5.2736 4.4806 H 1 <0> 0.0000 45 H19 -4.6017 -4.0034 5.1631 H 1 <0> 0.0000 46 H20 -5.2672 -2.9550 7.2841 H 1 <0> 0.0000 47 H21 -1.1395 -2.4537 8.3744 H 1 <0> 0.0000 48 H22 -0.4363 -3.5174 6.2747 H 1 <0> 0.0000 @BOND 1 1 11 2 2 1 18 1 3 2 14 1 4 2 15 1 5 2 17 1 6 2 26 1 7 3 4 ar 8 3 8 ar 9 3 29 1 10 4 5 ar 11 4 30 1 12 5 6 ar 13 5 19 1 14 6 7 ar 15 6 31 1 16 7 8 ar 17 7 32 1 18 8 9 1 19 9 10 2 20 9 18 1 21 10 11 1 22 10 33 1 23 11 12 1 24 12 13 1 25 12 16 1 26 12 34 1 27 13 14 1 28 13 35 1 29 13 36 1 30 14 37 1 31 14 38 1 32 15 16 1 33 15 39 1 34 15 40 1 35 16 41 1 36 16 42 1 37 17 20 1 38 17 43 1 39 17 44 1 40 18 27 1 41 20 21 ar 42 20 25 ar 43 21 22 ar 44 21 45 1 45 22 23 ar 46 22 46 1 47 23 24 ar 48 23 28 1 49 24 25 ar 50 24 47 1 51 25 48 1 @MOLECULE cpd_41 47 50 0 0 0 SMALL NO_CHARGES @ATOM 1 N1 0.2007 -1.7365 -1.4750 N.2 1 <0> 0.0000 2 N2 -1.3608 -3.5211 3.2855 N.4 1 <0> 0.0000 3 C1 3.1901 1.1308 -2.3879 C.ar 1 <0> 0.0000 4 C2 3.9691 2.2170 -2.7998 C.ar 1 <0> 0.0000 5 C3 3.6311 3.5051 -2.3928 C.ar 1 <0> 0.0000 6 C4 2.5225 3.7160 -1.5761 C.ar 1 <0> 0.0000 7 C5 1.7478 2.6286 -1.1592 C.ar 1 <0> 0.0000 8 C6 2.0747 1.3250 -1.5598 C.ar 1 <0> 0.0000 9 C7 1.2792 0.1966 -1.1090 C.2 1 <0> 0.0000 10 C8 0.7166 -0.1748 0.0899 C.2 1 <0> 0.0000 11 C9 0.0546 -1.3935 -0.1903 C.2 1 <0> 0.0000 12 C10 -0.7010 -2.3169 0.7147 C.3 1 <0> 0.0000 13 C11 0.2530 -3.2856 1.4235 C.3 1 <0> 0.0000 14 C12 -0.5102 -4.2714 2.2897 C.3 1 <0> 0.0000 15 C13 -2.3389 -2.5850 2.6132 C.3 1 <0> 0.0000 16 C14 -1.5776 -1.5918 1.7421 C.3 1 <0> 0.0000 17 C15 -2.0385 -4.4802 4.2493 C.3 1 <0> 0.0000 18 O1 0.9781 -0.7442 -2.0462 O.3 1 <0> 0.0000 19 Cl1 4.5860 4.8420 -2.9002 Cl 1 <0> 0.0000 20 C16 -2.4652 -3.8253 5.5370 C.ar 1 <0> 0.0000 21 C17 -3.8256 -3.6749 5.8471 C.ar 1 <0> 0.0000 22 C18 -4.2165 -3.0802 7.0507 C.ar 1 <0> 0.0000 23 C19 -3.2536 -2.6257 7.9479 C.ar 1 <0> 0.0000 24 C20 -1.8998 -2.7700 7.6562 C.ar 1 <0> 0.0000 25 C21 -1.5050 -3.3708 6.4576 C.ar 1 <0> 0.0000 26 H1 -0.7385 -2.9462 3.8316 H 1 <0> 0.0000 27 Cl2 -3.7370 -1.8866 9.4213 Cl 1 <0> 0.0000 28 H2 3.4658 0.1304 -2.7170 H 1 <0> 0.0000 29 H3 4.8315 2.0503 -3.4404 H 1 <0> 0.0000 30 H4 2.2555 4.7224 -1.2631 H 1 <0> 0.0000 31 H5 0.8819 2.8153 -0.5281 H 1 <0> 0.0000 32 H6 0.7910 0.3606 1.0242 H 1 <0> 0.0000 33 H7 -1.3758 -2.9160 0.0843 H 1 <0> 0.0000 34 H8 0.8460 -3.8419 0.6868 H 1 <0> 0.0000 35 H9 0.9696 -2.7280 2.0414 H 1 <0> 0.0000 36 H10 0.1885 -4.8964 2.8557 H 1 <0> 0.0000 37 H11 -1.1755 -4.9099 1.6980 H 1 <0> 0.0000 38 H12 -3.0332 -3.1946 2.0243 H 1 <0> 0.0000 39 H13 -2.8899 -2.0552 3.3960 H 1 <0> 0.0000 40 H14 -0.9637 -0.9455 2.3829 H 1 <0> 0.0000 41 H15 -2.2936 -0.9365 1.2311 H 1 <0> 0.0000 42 H16 -2.8796 -4.9396 3.7171 H 1 <0> 0.0000 43 H17 -1.3198 -5.2740 4.4868 H 1 <0> 0.0000 44 H18 -4.6019 -4.0285 5.1697 H 1 <0> 0.0000 45 H19 -5.2740 -2.9748 7.2859 H 1 <0> 0.0000 46 H20 -1.1501 -2.4269 8.3666 H 1 <0> 0.0000 47 H21 -0.4395 -3.4962 6.2725 H 1 <0> 0.0000 @BOND 1 1 11 2 2 1 18 1 3 2 14 1 4 2 15 1 5 2 17 1 6 2 26 1 7 3 4 ar 8 3 8 ar 9 3 28 1 10 4 5 ar 11 4 29 1 12 5 6 ar 13 5 19 1 14 6 7 ar 15 6 30 1 16 7 8 ar 17 7 31 1 18 8 9 1 19 9 10 2 20 9 18 1 21 10 11 1 22 10 32 1 23 11 12 1 24 12 13 1 25 12 16 1 26 12 33 1 27 13 14 1 28 13 34 1 29 13 35 1 30 14 36 1 31 14 37 1 32 15 16 1 33 15 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 17 20 1 38 17 42 1 39 17 43 1 40 20 21 ar 41 20 25 ar 42 21 22 ar 43 21 44 1 44 22 23 ar 45 22 45 1 46 23 24 ar 47 23 27 1 48 24 25 ar 49 24 46 1 50 25 47 1