49792481 -OEChem-04192401393D 49 52 0 1 0 0 0 0 0999 V2000 -1.2380 -2.7790 0.1989 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 0.0130 -0.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7695 1.8494 2.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1721 -0.5467 2.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 2.6433 -0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 0.0430 -3.3967 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 -1.4475 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 0.4582 -0.7467 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 -0.2872 0.1191 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 1.9777 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9175 3.2098 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4566 3.3354 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 1.1254 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 0.8786 1.3987 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2529 0.2383 1.4781 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8728 1.5280 0.0342 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0146 -0.6758 0.2629 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6021 0.5107 -1.0781 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5994 -1.1072 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 1.1022 -2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 -0.8011 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 -1.0173 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4424 -2.4061 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -1.3504 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -0.4867 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -3.2796 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -2.7285 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 1.4059 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6270 3.4681 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2381 3.4678 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7966 3.6777 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 3.6771 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 0.3748 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 1.7129 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 0.1158 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 1.0203 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8927 1.9221 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 -1.5456 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2888 -0.3404 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6382 1.7464 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8681 1.6700 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 0.9327 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6540 2.2459 2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 -1.2423 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 2.3041 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 0.5932 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0376 0.4432 -4.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 -4.3565 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -3.4058 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 14 1 0 0 0 0 3 43 1 0 0 0 0 4 15 1 0 0 0 0 4 44 1 0 0 0 0 5 16 1 0 0 0 0 5 45 1 0 0 0 0 6 20 1 0 0 0 0 6 47 1 0 0 0 0 7 21 2 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 42 1 0 0 0 0 9 19 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 49792481 > 0.8 > 1 39 19 61 26 49 25 21 27 52 41 14 8 55 12 36 3 15 59 35 16 28 38 23 13 7 5 11 22 62 54 42 48 9 31 37 47 46 2 17 58 6 20 57 10 40 50 24 4 30 56 51 44 45 32 43 34 18 60 33 53 29 > 40 1 -0.08 10 -0.19 11 -0.2 12 -0.2 13 0.4 14 0.28 15 0.28 16 0.28 17 0.46 18 0.28 19 0.2 2 -0.56 20 0.28 21 0.54 22 0.23 23 0.04 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 0.1 29 0.1 3 -0.68 30 0.1 31 0.1 32 0.1 4 -0.68 42 0.37 43 0.4 44 0.4 45 0.4 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.68 6 -0.68 7 -0.57 8 -0.73 9 -0.57 > 7.8 > 15 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 5 1 9 19 22 23 rings 6 2 14 15 16 17 18 rings 6 22 23 24 25 26 27 rings > 27 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7C5E100000001 > 64.6142 > 76.218 > 10319926 262 16008747979173530626 10883706 89 17604407641310714816 11796584 16 13038904387371150366 12236239 1 17701814394027434795 12390115 104 18268445692619480698 12403259 118 17168146796963441558 12422481 6 17240759618946380404 13583140 156 17022906709877109771 13878862 14 18261936493783490710 14251764 75 18339934813333937784 14790565 3 18341339894356529112 14848178 96 18341610438910275920 14950920 106 14490475343483257564 1768 210 18270673281080065308 17870717 6 13973966485118450097 193927 3 10735884971626085678 20691028 202 18341903969354557569 21033648 144 18408038537181599902 21033648 29 17458340819256695117 21033650 10 14835862659126741026 21401589 2 18187370968813693850 21599406 157 14405197196190811536 21859007 373 17604973855191166294 22122407 14 18196948685928590985 23559900 14 16083630094077474355 25122255 55 12463564088839909197 25269216 80 16558749078928700917 2748736 6 18341325682732110000 2838139 119 18411698747287586414 3459 39 18339911732332442784 350125 39 18268436896326239051 3610482 184 17203337688907587097 376196 1 18340208587693074130 437795 96 18113610231317770588 50009960 94 11022728765406671740 5104073 3 18187648046408876146 513202 73 9655306950980728031 543368 44 18272371988185536009 57724786 102 18198354956762565979 6034566 193 18201726145608253751 633830 44 18056490460731661799 636775 72 17910675694732491720 6697151 62 17682380469718985874 7918774 8 9871475339606803068 > 514.32 16.55 3.75 1.85 14.81 0.02 -0.59 17.4 -1.92 4.95 0.44 -4.96 0.84 0.29 > 1088.879 > 289.4 > 2 5 10 $$$$