44263562 -OEChem-05052410153D 57 60 0 1 0 0 0 0 0999 V2000 -4.6313 3.0040 0.5826 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5852 0.5050 1.2224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 -0.6664 1.8755 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.1684 2.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 0.0677 2.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 -1.3174 -2.9441 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 0.6759 -3.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 0.2340 0.5366 N 0 0 1 0 0 0 0 0 0 0 0 0 2.5100 3.1068 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 2.4157 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 0.9948 -0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6652 4.5266 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 2.4350 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 4.8452 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 3.4982 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 -0.4178 -0.4054 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6119 0.9404 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 0.1670 -1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 -0.1695 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 -2.0390 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 -0.0958 -2.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 1.1358 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -1.2466 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 -1.9894 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 -3.1726 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 1.3642 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4542 -1.0181 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 0.2872 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 -3.0733 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -4.2564 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -4.2068 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 -5.3660 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 3.1453 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3697 3.0034 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 2.4115 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 0.4728 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 4.5684 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 5.2399 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 1.5241 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 2.1782 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5294 5.4884 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 5.3755 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 3.3696 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 3.4292 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -1.4895 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 1.4385 -2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 1.9780 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7703 -2.2691 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -1.1214 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 -3.2417 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0969 -1.8693 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 -1.5243 -3.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 -3.0239 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 -5.1356 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 -6.0646 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 -5.8989 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 -5.0375 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 6 52 1 0 0 0 0 7 21 2 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 44263562 > 1 > 1 11 9 27 21 35 6 14 20 3 30 34 26 31 28 19 23 10 33 7 16 8 22 13 5 25 17 4 36 12 2 32 18 24 15 29 > 35 1 -0.18 11 0.49 16 0.64 17 -0.29 18 -0.12 19 -0.14 2 -0.18 20 -0.01 21 0.71 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 0.18 29 -0.15 3 1.45 30 -0.15 31 -0.14 32 0.14 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.5 53 0.15 54 0.15 6 -0.65 7 -0.57 8 -0.85 > 7.6 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 21 anion 5 8 11 16 17 18 rings 5 9 12 13 14 15 rings 6 19 22 23 26 27 28 rings 6 20 24 25 29 30 31 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 02A3688A00000001 > 64.5835 > 45.745 > 11399939 17 18060698395290755551 11552529 35 17255957300562546244 11578080 2 17531790378094669997 11582403 64 17773044261171486244 11763715 3 17618254722440494766 12156800 1 16908085620999962828 12160290 23 17108157623045851272 12422481 6 17459461324558136600 12788726 201 16967160121296332818 12930653 34 18264498467170863779 133893 2 18054754417596280230 14790565 3 18266461082357529824 14955137 171 17975997366424860683 15664445 248 18199201589817824830 15775530 1 17751616793817358885 15927050 60 18196660803013726446 17980427 23 17485082990949894481 17980427 26 18341331175324992357 19319366 153 18200876291507274001 20600515 1 17480311063055979641 21120745 212 17546465388102180278 21756936 100 18052815046589153312 22182313 1 16879043352522933813 23419403 2 17895741903472942006 23559900 14 18265612088024663507 27425 322 18053953024002009285 38695281 34 18266741462153879730 392239 28 17682974537068630657 394222 165 17916887771196236099 4516262 110 18410572933724013253 5080951 261 17251147989579495504 59755656 520 18047186633908363196 6287921 2 18411128147691910827 9981440 41 18120381105620387289 > 637.68 9.48 6.77 2.31 12.25 0.74 -2.14 -5.47 3.09 -13.77 0.16 0.99 0.5 0.19 > 1341.486 > 361.3 > 2 5 10 $$$$