57983846 -OEChem-05102422033D 50 50 0 0 0 0 0 0 0999 V2000 -10.0910 -1.0852 0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6789 0.4459 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7516 -0.6166 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0033 -1.6257 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 -0.2118 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7199 -2.3683 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3087 1.4896 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 1.1541 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 -1.4757 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 0.5600 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 0.0406 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 0.7477 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 2.2074 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 0.0534 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 0.5479 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8666 -0.1642 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 0.3001 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3739 1.7498 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3335 -0.4632 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7188 -0.0410 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7381 -0.8790 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1195 -0.3657 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 -1.1672 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6965 -0.1263 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3971 -1.1166 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7689 -2.3453 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5263 -3.1503 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8544 -2.8719 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5671 1.0543 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 2.3296 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2256 1.9089 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 1.9981 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 0.4638 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 1.5513 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 -1.9221 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 1.6055 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 -1.0065 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 2.3345 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 2.6824 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 2.7769 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -1.0029 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 1.5987 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 -1.2193 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9001 1.9375 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3933 2.1217 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9003 2.3908 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1796 -1.5108 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9497 0.9903 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6003 -1.9259 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2313 0.7022 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 57983846 > 0.8 > 2 7 29 3 13 8 18 26 5 24 16 12 15 9 27 17 22 11 4 19 14 1 25 10 6 30 20 23 28 21 > 28 1 -0.57 10 -0.15 11 -0.15 12 -0.14 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.14 19 -0.15 2 0.14 20 -0.15 21 -0.14 22 0.5 35 0.15 36 0.15 37 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 50 0.06 6 0.14 9 -0.29 > 6.8 > 5 1 1 acceptor 1 13 hydrophobe 1 18 hydrophobe 3 2 7 8 hydrophobe 6 2 3 4 5 6 9 rings > 22 > 0 > 0 > 5 > 0 > 0 > 1 > 4 > 0374C36600000002 > 46.1696 > 25.373 > 10 15 16702021993884467069 10299344 5 18060420222763261631 11135609 127 12613331897087510590 11315181 36 11169916070647803525 11638347 137 17988927755784283327 12516196 113 18412261731337417572 13533116 47 18059856134928421298 13668630 136 18113337505521009991 13685833 64 18408605859496046165 13885169 127 18336264557995537341 14170010 4 18413388760736217625 14216079 64 18334576823898277459 14251764 18 17988925574425777797 14251764 46 18410573993746666986 15183329 4 15430038733848800508 15419008 91 18114724011058999509 15461852 350 11963399557639327249 155225 1 10592038064298171578 15690457 1 18412824699177544439 15716309 27 18273494576862296359 16120349 18 18341047523011293613 1754911 235 8286202730786751587 1818759 1 17822016419785580195 18335252 98 18411136931464214892 20165401 70 18201155451745175446 20812841 46 17489586792456221377 21130935 74 18343023246806574347 21150785 3 13551189992262752587 21267235 1 18260832596904681061 21315763 28 18408040684660148108 21362267 313 16486427477994622779 220451 1 17775563156690677468 22224240 67 12895069613752673613 23559900 14 18115307916452756273 246663 6 17676490545184650899 28498 318 18334294263038308351 3004659 81 17603309245899571124 33532 11 18409729538931742151 3383291 50 18186804695109804939 5758199 1 12031790262796714317 59520757 100 16081663273564257154 59682541 52 13262395545018304496 8209 1 8718830886434275161 > 446.88 29.22 1.8 0.92 55.01 0.05 0.28 11.87 5.08 -2.52 -0.33 -1.25 -0.19 1.27 > 893.737 > 262.3 > 2 5 10 $$$$