53053405 -OEChem-04162412553D 54 56 0 0 0 0 0 0 0999 V2000 -5.5184 1.1509 0.6598 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 2.5523 0.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6374 0.4666 1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -1.6879 -1.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4666 1.8333 -0.3911 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0899 0.2616 0.9776 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.2773 0.7247 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 -0.8602 0.9169 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1382 -1.1821 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 0.8979 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 -1.8979 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.1420 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -1.9879 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6176 0.9103 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -1.7160 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8318 1.6109 -1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 -2.2210 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9299 1.3899 -3.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 -0.8843 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 -3.1524 -1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 -0.1845 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 0.6667 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 -0.3569 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 1.3456 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8799 0.3220 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2795 1.1733 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8149 2.6853 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1301 -1.3074 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 -1.6425 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7763 1.9355 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 0.8917 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -1.8813 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 -2.9475 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 0.6164 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 0.2523 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 -3.0730 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 -1.7498 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 -0.1592 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 1.3028 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7804 2.6870 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7478 1.2441 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0447 1.7794 -3.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0227 0.3247 -3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8087 1.9037 -3.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -3.5118 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 -4.0219 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 -2.6641 -2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 0.8157 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 -1.0111 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7131 1.9906 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5117 0.1837 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7883 3.1286 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9369 2.1194 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 3.5122 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 53053405 > 1.2 > 1 44 85 68 49 84 94 82 81 76 41 55 102 21 37 71 10 86 80 98 59 27 77 51 92 67 88 72 24 53 60 104 65 87 57 26 96 15 34 93 48 91 69 90 58 22 56 25 7 32 33 75 101 29 79 73 103 35 28 39 70 19 45 30 8 95 16 47 42 50 9 11 97 62 13 106 20 99 54 74 64 52 40 6 107 89 18 63 23 3 12 61 36 14 78 100 38 4 2 31 105 43 66 83 17 46 5 > 29 1 1.33 10 0.36 11 0.27 12 0.27 13 0.45 14 0.11 15 0.05 17 -0.04 19 0.43 2 -0.65 20 0.18 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.65 4 -0.28 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.85 7 -0.81 8 -0.57 9 0.36 > 8.2 > 8 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 5 4 8 15 17 19 rings 6 21 22 23 24 25 26 rings 6 6 7 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032987DD00000001 > 48.0383 > 40.613 > 10006869 2 18188478091698322768 10554248 39 18338507530617824998 10693767 8 16486420859149405214 10883706 17 13973970896319448436 117089 54 11887371652198281533 11823591 26 18342451556773897782 12760667 363 9511460009550882497 13402501 40 18413113874598178408 13530399 1 17824550902059022620 13673619 4 9871750186926905754 13685833 64 8430315714889990242 13690498 29 17059482089035274255 13782708 43 9943518592447930965 13911987 19 17489316303863545594 14123256 34 10952050060962864308 14251764 30 12823285815305463021 14528608 73 17846498106217081739 14950920 106 12902133980593445317 15183329 4 15410902855470840092 15238133 3 15357994312792509607 17980427 23 18041850621957286599 19246450 95 12901810689709594143 195137 95 17603855685440063812 20281389 69 18113623378037687035 20511986 3 18113049437279084771 20567600 254 18333449828690144618 21033648 29 17022621936207253415 21095086 4 12535051084247382909 21196832 93 14476380699325874917 21521239 73 16415483731810609574 21585483 132 14475584520771474572 22288116 15 16845288384537206309 25269216 80 17489577975711165437 2748736 6 18260825965005982821 2838139 119 18342458097365329498 3103668 31 17771332360686878751 312425 54 12973891394587285577 393628 179 18271514386407257456 393628 194 18411427223640506413 439807 62 11815626263084188764 465052 167 11458423562062810034 5283384 27 18261386749968729149 5372103 7 18187632571588922229 54039377 194 9007066777435233024 543368 44 18412830153907258457 5470011 282 13398632771141995488 6327066 14 18343585174668126660 636775 8 11887678411757953432 8863177 126 10375571712310317637 999808 66 10375870788189698581 > 521.08 21.89 2.87 1.9 3.9 0.69 1.3 -22.77 5.44 0.64 0.41 -3.2 -0.21 2.68 > 1076.431 > 302 > 2 5 10 $$$$