51258051 -OEChem-03282418413D 37 38 0 0 0 0 0 0 0999 V2000 -2.3126 -2.1941 1.1329 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 -2.4846 -0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0254 2.1642 0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 1.6140 -0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2883 -0.0572 -1.6961 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -0.6049 0.4302 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 0.2797 0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6716 1.6028 -0.9136 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 0.2664 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 1.3355 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -1.0173 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 -0.2132 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7791 -1.2319 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1651 1.1210 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 0.4908 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9992 0.6939 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -0.6768 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 -0.1627 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 -1.5332 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6462 0.6895 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 -3.5314 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 3.4494 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 2.3145 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -1.8233 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7724 0.4295 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 1.7219 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 -0.3300 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 -1.4731 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7571 -2.1250 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 -4.4591 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 -3.3820 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 -3.6706 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 4.1593 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 3.4771 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 3.7813 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9520 2.2088 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1841 1.6978 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 15 2 0 0 0 0 5 20 2 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 17 2 0 0 0 0 8 20 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 18 27 1 0 0 0 0 19 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 51258051 > 0.8 > 2 21 36 25 60 59 30 32 56 40 50 10 20 55 24 58 6 33 52 38 22 29 27 14 28 23 34 44 51 45 4 54 17 19 31 15 26 18 47 35 5 49 57 8 11 46 42 1 48 16 12 53 7 37 41 9 43 13 39 3 > 29 1 -0.08 10 -0.15 11 -0.15 12 0.05 13 0.08 14 0.08 15 0.54 16 0.24 17 0.44 18 -0.15 19 -0.11 2 -0.36 20 0.57 21 0.28 22 0.28 23 0.15 24 0.15 27 0.15 28 0.37 29 0.15 3 -0.36 36 0.37 37 0.37 4 -0.57 5 -0.57 6 -0.49 7 -0.57 8 -0.8 9 0.09 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 1 7 12 17 19 rings 6 9 10 11 13 14 18 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 030E22C300000002 > 68.2476 > 40.598 > 10014705 185 18334295413762463617 10411042 1 17980768139168387974 105312 117 17241034445598845239 10595046 47 18202561796152120189 10835480 77 18409728491065191057 10912923 1 17418380177336389979 11719270 70 18413387649336668154 12107183 9 17696210109491524994 12403259 415 18260557731587278963 13533116 47 18202283567590274379 13544592 145 18187933841368175323 13583140 156 17986956439031065131 13675066 3 18041571328971414715 14573314 32 18259988145724515679 15081414 286 18334588952780725137 15183329 4 18338798906036899899 15196674 1 18409454712469239595 15238133 3 15285355098588620709 15375358 24 18408889567745156554 16079462 125 18188201091524042909 17349148 13 15267347340161706107 18222031 100 14764629720115163105 200 152 17846780698381200475 20157964 124 18341894090987109909 20511986 3 17702929413980146694 20645477 56 18113619006198861689 20645477 70 18341901774736882630 21033648 29 17748830709368490225 21279426 13 18262519174547682997 21521239 73 18271231756553355207 21859007 373 17604976040459471493 2215653 11 18338521837285509815 22224240 67 18059845183094204314 23081809 10 17418095395604094041 23559900 14 18410580591328195298 29717793 49 17846502491230991485 300161 21 18336262426668066968 3004659 81 18114468864357997450 33824 294 18411708716350188338 4015057 19 18342735243500549737 495365 180 18273208729603636330 5104073 3 18334585667235726651 5283173 99 18261107452962625413 5385378 56 17604709933777468675 59682541 52 18271512110258232431 59755656 215 18408608046309646276 6025842 7 18343022190407857710 633830 44 16877951580537248067 9709674 26 18263375818143496242 > 418.18 14.74 3.13 1.03 13.14 0.65 -0.12 -5.55 -3.02 -4.99 -0.06 1.37 0.21 2.46 > 871.461 > 240 > 2 5 10 $$$$