6857542 -OEChem-04232402133D 79 82 0 1 0 0 0 0 0999 V2000 7.7188 1.4325 0.2554 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7509 0.6027 -0.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2066 1.2394 -0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3719 2.8368 0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7037 0.7832 1.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6130 1.7458 -1.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 -1.3053 -0.1326 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9286 -0.7017 1.0186 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5740 -0.9707 0.8890 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0897 -0.3985 -0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1745 -0.9058 0.3461 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3030 -0.6273 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -0.6857 -0.6629 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6545 -1.1742 2.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 -0.8183 -1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 -1.1863 1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -0.3376 2.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 -1.5809 -0.3538 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6256 -2.8429 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 -0.3980 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 0.2453 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 -0.2335 1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 -2.1618 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 -0.2935 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 0.2821 -1.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6770 -1.1115 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3377 0.6586 -0.5995 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2826 -1.3088 -1.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9402 0.3899 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3091 0.7752 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6621 2.2630 0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7076 2.6004 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6804 3.1877 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0519 0.3945 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7531 -2.0513 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 0.6954 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 0.1821 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 0.4480 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 -1.0211 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 -2.1783 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 -0.5059 3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 -0.2334 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 -1.8664 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -2.1580 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6963 -0.4181 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 0.6703 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 -0.9349 2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -2.6673 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 -3.1665 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 -3.2191 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -3.3721 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 1.2723 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -0.0577 -2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 -0.0103 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -2.3919 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9506 -2.4052 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 -2.8552 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3428 0.0399 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 -1.2880 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0636 -0.6842 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 1.0063 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 -1.3826 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4931 -1.6653 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0419 1.6847 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 -1.9932 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2626 -1.4963 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 -0.2738 -2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8896 0.6448 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 0.9632 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0868 0.1479 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3243 0.5509 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6642 2.4141 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7247 2.5346 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0618 3.6295 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6829 3.1655 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5902 2.9096 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0349 4.2233 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9383 1.6794 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6108 2.0164 -2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 27 1 0 0 0 0 3 78 1 0 0 0 0 6 32 1 0 0 0 0 6 79 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 26 1 0 0 0 0 18 28 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 25 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 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 29 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 M END > 6857542 > 1 > 2 22 31 39 26 12 17 10 21 34 25 19 33 9 11 23 16 37 18 29 13 28 30 14 8 15 32 27 36 1 20 24 38 7 5 6 3 35 4 > 16 1 1.67 13 0.14 17 0.14 2 -0.46 20 -0.28 22 -0.29 24 0.14 27 0.28 3 -0.68 32 0.28 4 -0.65 5 -0.65 54 0.15 6 -0.68 78 0.5 79 0.4 > 10 > 13 1 28 hydrophobe 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 4 1 3 4 5 anion 5 18 26 29 30 31 hydrophobe 5 7 8 11 14 16 rings 6 13 20 21 24 25 27 rings 6 7 8 9 10 12 15 rings 6 9 10 13 17 20 22 rings > 33 > 8 > 1 > 0 > 0 > 0 > 1 > 1 > 0068A34600000002 > 90.6721 > 66.124 > 10 15 14634869781937910670 10190206 1 17203333261213050113 10554248 39 17559966423885311631 11181472 205 18341054017497159008 11456790 92 17022625290582356820 11497681 19 11455895753853327425 11578821 258 18191590968279468740 11607047 74 10806775996348641474 11646440 116 15864072078616350246 12717326 120 8141784119370543753 12838862 33 16056873633871833378 13668630 136 9943532899031512212 14415361 349 12751243618567984460 14931854 50 16773805787688654990 15183329 4 16200148752119572635 15274700 208 18262783160476626805 15347590 135 14707205500678169989 15604295 49 18272648004375677120 16728433 281 17917435251374725825 16994733 274 18408603677552686825 18681886 176 14908179776663775506 19611394 137 12757160090731096125 2026 5 10735614487513747724 20982279 24 12685365189931719072 21033648 29 18408612452424274863 21223535 225 18411978074855132453 21267235 1 15554173686867068370 21424621 283 18336268960015041763 21756936 100 18040718078711904779 21781055 127 17386019330192104158 23559900 14 15697995283852987578 23576562 1 16844430791280152809 3178227 256 14923946752062569836 335352 9 15698007353428227899 3383291 50 13262398869012243097 3633792 109 18058740095676062718 3918712 181 18339078165154267137 4093350 32 18187363208393703098 44802255 64 17988925570621791967 45377200 153 9511460026747583028 504579 68 14836121074075658272 5104073 3 14635134678483192709 54039377 194 12391501015631993701 57527295 17 17775276171714986207 5937810 71 17632024044611513241 6201320 215 18339919308407501888 6691757 9 16298665092072484603 9896288 288 12035990384272134903 999808 66 12251903707279412297 > 653.63 24.91 2.57 1.99 3.18 1.38 0.19 25.84 -2.83 -3.67 -0.11 -0.18 -0.24 0.45 > 1341.467 > 381 > 2 5 10 $$$$