91475 -OEChem-04232419293D 58 61 0 1 0 0 0 0 0999 V2000 -4.9429 1.1151 -2.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 -0.4614 -0.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 2.2518 -0.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 -1.1344 0.3508 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0935 0.2752 0.3105 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8990 -1.0706 -0.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8929 -0.0420 0.1513 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4808 0.2861 1.0565 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3978 -0.8387 0.4674 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1162 1.3948 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 1.3452 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 -2.2147 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 -0.2768 -0.8050 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7407 -2.3345 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -2.2153 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 1.6493 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 -1.8081 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 -0.5088 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 -0.3197 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 0.0522 2.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 1.9571 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 0.8499 -1.0212 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3871 0.2741 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 1.7742 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 -1.4090 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 0.4844 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 -0.7620 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -0.9214 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 1.3474 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 2.3774 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 1.6154 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 2.1212 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 -3.2039 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 -2.0760 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 0.1781 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -3.0213 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 -2.8788 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 -2.9585 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -2.5554 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 2.4743 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 1.6439 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 -2.3139 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 -2.0482 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 -0.5409 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6176 -1.2815 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 0.4688 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -0.3670 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -1.2653 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 0.8859 3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2677 -0.0313 3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -0.8611 2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 2.9081 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 2.1076 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 0.8248 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1657 2.0285 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 2.2789 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 1.1573 -2.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 2.0973 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 57 1 0 0 0 0 2 23 2 0 0 0 0 3 24 1 0 0 0 0 3 58 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 91475 > 0.8 > 1 5 3 4 2 > 9 1 -0.68 13 0.06 2 -0.57 22 0.28 23 0.45 24 0.34 3 -0.68 57 0.4 58 0.4 > 4.2 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 5 6 7 13 14 17 rings 6 4 5 6 7 10 11 rings 6 4 5 8 9 12 15 rings 6 8 9 16 18 21 22 rings > 24 > 7 > 1 > 0 > 0 > 0 > 1 > 4 > 0001655300000001 > 76.6642 > 45.806 > 10014705 185 18260548947862063797 10366900 7 17561361803046461386 10498660 4 18411423912203818620 11089746 13 18187076235626068932 11370993 70 18410856555455923630 11961588 58 18114449120377013429 12670546 177 18201434761841213765 12788726 201 16987446291655452777 13103583 49 10953747647166605229 13224815 77 17989210321645497482 13583140 156 17458350744646690801 14790565 3 17910408186293011057 14950920 106 11026094408541634981 15196674 1 18341621433989708042 15209294 21 13984663637792279853 15238133 3 15719676454819360087 15375358 24 18408888416873067706 15788980 27 17458067075305460970 16945 1 18272368719831507611 17349148 13 18202558458413768754 18608769 82 18410576228126926995 18769570 83 17023175020309683628 193927 3 12967121740001704637 19862831 5 18271804584366846567 200 152 17346594162765513367 20715895 44 18261668156231348421 21033648 29 16805889477174179693 21709351 56 18408890663541916572 22182313 1 18270137771609608966 22393880 68 18408879650707906935 231179 274 18040716961239322014 23402539 116 17988646255169286824 23557571 272 17240778271556640981 23559900 14 18271532975352358902 2748010 2 17767114676989190747 2838139 119 17315331667365319165 296302 2 18260830388542229155 34934 24 18334857220980290464 350125 39 18197789988395827675 4028521 119 18410855451886594815 5104073 3 18412553119647086106 5283173 99 18334570200979858852 633830 44 17844549728515497919 9709674 26 18129676192264469574 > 476.3 10.46 2.38 1.51 5.98 0.37 -0.3 -4.59 3.7 0.45 0.3 -1.78 -0.24 0.62 > 1007.396 > 264.9 > 2 5 10 $$$$