40785833 -OEChem-05042417033D 61 65 0 1 0 0 0 0 0999 V2000 -3.4349 -0.1079 3.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 -2.3234 -0.6409 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 2.5300 0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 -3.0503 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -2.2982 -2.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 0.7134 1.2091 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0415 0.5901 -0.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3315 -0.4061 2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2196 0.8090 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 0.3279 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 -0.1689 3.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 0.9828 2.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 1.7463 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -0.9009 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 1.3382 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -1.0734 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 1.1509 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 -2.1207 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 -0.0809 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 1.5379 -2.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 3.0107 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 -2.9472 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 2.1558 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 -0.2960 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 2.5941 -3.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 4.0669 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -2.4763 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 3.8586 -2.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 -4.3225 -1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 1.9412 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 0.7212 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 -3.4499 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 -4.0525 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 1.5769 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -0.2733 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.4082 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -1.3425 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5615 -0.1275 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5068 1.6505 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 -0.9990 4.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 0.7518 3.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 1.9277 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9018 0.9931 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 0.5588 -2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 3.2295 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 3.1211 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 -1.2413 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 2.4320 -4.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 5.0512 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 3.2576 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 4.6809 -3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -4.3268 -2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 -4.7835 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 -4.9485 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 2.7290 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 0.5642 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 -2.5743 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9058 -4.1901 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 -4.9132 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 -3.3257 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4570 -4.3752 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 50 1 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 22 2 0 0 0 0 18 27 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 21 26 2 0 0 0 0 21 45 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 23 46 1 0 0 0 0 24 31 1 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M CHG 1 6 1 M END > 40785833 > 1 > 1 5 2 3 4 > 40 1 -0.56 10 -0.14 11 0.28 12 0.28 13 -0.14 15 0.08 16 0.14 18 -0.09 2 -0.28 20 -0.15 21 -0.15 22 -0.04 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.81 28 -0.15 29 0.18 3 -0.53 30 -0.15 31 -0.15 32 0.28 34 0.45 4 -0.43 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.45 51 0.15 55 0.15 56 0.15 6 -0.96 7 0.79 8 0.5 9 0.5 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 acceptor 1 6 cation 1 6 donor 5 2 14 16 18 22 rings 6 1 6 8 9 11 12 rings 6 10 14 15 16 17 19 rings 6 13 20 21 25 26 28 rings 6 17 19 23 24 30 31 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 026E57A900000001 > 96.247 > 55.946 > 10165383 225 18126315024105023084 10190108 129 17980795866728424618 10688039 33 18045484568290902198 10721379 63 16167464415489965813 11227688 84 16760300203176851391 11421498 54 14639033576817579447 11513181 2 17345776160612168983 11578080 2 17684114403897915452 11582403 64 17391876337658413612 12156800 1 17197179470119423853 12160290 23 17627198459669647182 12422481 6 18270975655362636827 12788726 201 17754420729442051448 13140716 1 18201441368197448418 13583140 156 17749936788080727824 13911987 19 17476377006199385814 14713325 29 18191001543592506100 15324884 4 18045235846634349669 15420108 30 17977410526223991213 17980427 23 17902814173001239385 20600515 1 17407389708207943510 20739085 24 17976832195796919495 21756936 100 16917074373639043648 22182313 1 18192719934317115332 23419403 2 17977400334160342716 238 59 17838596886795176964 3380486 145 18335143132806248865 350125 39 17985547999333206944 376196 1 17756949408581355356 392239 28 17344642662433042795 4340502 62 17846233145764099635 469060 322 18189053273091044018 497634 4 17842839090956593616 5080951 261 18125974257231164752 57527293 21 18187376470925230360 57527295 17 16679776339434509173 9981440 41 18123719038439493016 > 644.8 7.2 5.53 3.08 8.32 2.37 -0.8 -1.41 -4.16 -3.72 4.22 -3.78 -1.2 3.21 > 1422.663 > 347.9 > 2 5 10 $$$$