93365 -OEChem-04242420423D 55 56 0 1 0 0 0 0 0999 V2000 -4.6532 -1.6008 -0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 0.5623 0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 1.1177 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 1.9744 -0.3294 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6701 -0.3325 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 -0.1637 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0109 -0.8989 -1.3532 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9018 -0.7340 0.8287 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4135 2.5419 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 3.1382 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8117 -1.8821 -2.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6081 -1.5499 1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 1.5556 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 -1.2278 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -0.2541 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 0.7478 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 1.4766 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -0.1629 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 0.5658 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 -2.6914 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 -0.9435 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 -1.2387 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 0.3076 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 1.7495 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 1.3743 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 -1.1511 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 0.1939 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 0.5139 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9409 -0.9774 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6720 -0.0918 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5707 0.0745 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 3.4132 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 2.9331 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 2.7814 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 3.7475 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 3.7898 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 -2.7334 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 -2.2924 -2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 -1.4019 -3.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5443 -1.9637 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9951 -2.4022 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8361 -0.9387 2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 0.8156 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 2.1092 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 -0.7877 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9946 0.5363 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 -2.9508 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 -2.8365 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 -3.4105 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2129 0.0745 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6589 -1.6406 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3659 -1.0431 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -0.2649 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9921 -1.5018 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4239 -1.9775 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 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 9 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > 93365 > 0.8 > 1 41 24 40 31 3 33 17 36 9 38 19 10 16 23 13 26 27 12 11 34 25 39 35 7 15 6 37 8 29 14 2 18 22 20 28 32 30 4 21 5 > 19 1 -0.56 13 -0.14 14 0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 3 0.27 43 0.15 44 0.15 45 0.15 46 0.15 5 0.27 6 0.27 7 0.28 8 0.28 9 0.14 > 6.2 > 6 1 1 acceptor 1 10 hydrophobe 1 2 cation 4 14 20 21 22 hydrophobe 6 1 2 5 6 7 8 rings 6 13 15 16 17 18 19 rings > 22 > 2 > 1 > 0 > 0 > 0 > 1 > 1 > 00016CB500000001 > 58.3156 > 30.446 > 10042902 136 18130785702570628310 10319926 262 15554183535579882661 10498660 4 8214140763448515164 10928967 22 18343017791850267438 10968037 57 18272929436375288341 11089746 13 8142079832911938826 11796584 16 17983294829598942846 11809386 21 18042116566537749192 12403259 118 13758071926691212297 12422481 6 17775014440248669767 12553582 1 18336824281615850249 12596602 18 16415476069304493466 12633257 1 17132119060748476265 12892183 10 14907909266347889045 13103583 49 17060344023823839099 13583140 156 14045734941720719143 13690498 29 18337962186278402948 14123255 352 9583515412759895984 1420 369 18413389834667666242 14251764 30 18187654656168183507 14576447 43 18113908126570696264 14767858 380 18187947096628794540 14848178 5 18187357697728674178 14848178 96 8502365633848143126 14950920 106 16415186901656019578 15163728 17 13984928573076637443 15188451 53 16845282891601212263 15209294 21 11527652069374308752 15537594 2 18270971240088205382 17780758 139 17346317063854023610 1813 80 18340498853971721013 193927 3 18334860510772362280 19784866 140 17967816050304499945 20645477 70 17968099780102221496 20693207 138 17168424995127953585 21033650 10 15140669272552397325 21401589 2 9727629535979528413 21713013 43 16950563324356638809 22393880 68 16298658447446353554 22950370 63 18261404381347438929 235170 7 16225761926152821159 23598288 3 18337397032822577357 2838139 119 12685088181435424870 3004659 81 17676489462188299776 312423 11 18261967296519531428 312425 54 16917351428646597790 312425 83 14201940282235652827 314194 84 18340486771985714704 329604 57 18040440979821325170 34797466 226 15936980772375051095 351380 3 18413395336357424002 3737641 26 18057893446258897990 4259306 186 18261112967446841140 44062 13 18191304883878825676 46194498 28 16443917213572445607 463206 1 18341048609353215498 465052 167 18337968894974802443 5104073 3 17202769353307945467 56633871 153 18060144223812221335 59025328 239 17765959030366028293 59682541 52 14129325296037148818 6431902 208 18335134255145992018 7064713 232 16845580833145068519 7808743 9 9151162169320661804 7970288 3 18336830900393218275 9981440 41 12823030694580539063 > 441.9 13.89 2.83 1.75 1.92 1.11 -0.38 -11.83 1.37 -0.36 -0.59 -1.73 -0.86 -0.24 > 895.686 > 260.2 > 2 5 10 $$$$