70511206 -OEChem-04182401083D 43 45 0 1 0 0 0 0 0999 V2000 1.8275 -2.2462 -0.6923 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 1.8750 0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -0.8415 -1.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -2.3618 -0.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0307 2.4634 0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 -0.0510 -0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 0.2682 -0.4624 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4732 0.7755 0.7325 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -0.9452 0.1819 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5560 -2.0573 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -0.6587 -1.5052 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3048 0.5314 -1.1588 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1535 0.9987 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 -0.2216 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -1.6819 1.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 -3.4185 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 -1.4783 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3451 0.5659 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 1.2703 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 1.8935 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6003 -0.0311 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 2.6244 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 0.6996 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4958 2.0273 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -0.7336 -2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 1.2093 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 0.4302 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5864 -0.9553 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -0.7145 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 -1.6238 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -2.4315 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 -3.3317 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 -3.8836 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 -4.1331 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -0.6823 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 -1.1723 -2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 2.4024 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 -1.0505 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 3.6609 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6552 0.2379 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 -0.2138 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1264 1.3904 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3341 2.5975 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 36 1 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 43 1 0 0 0 0 M END > 70511206 > 0.8 > 1 5 4 3 2 > 31 1 -0.45 10 0.23 11 0.44 12 0.28 13 0.58 14 0.14 17 0.66 18 -0.14 19 0.69 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.65 35 0.37 36 0.5 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.37 43 0.15 5 -0.57 6 -0.59 7 -0.65 8 -0.8 9 0.36 > 5.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 3 10 15 16 hydrophobe 3 3 4 17 anion 6 18 20 21 22 23 24 rings 7 1 6 9 10 11 12 13 rings > 24 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 0433EA6600000001 > 86.7792 > 50.85 > 10863032 1 18264780874002606975 10948715 1 18411140225202970922 1100329 8 16822492961456964200 11135609 201 17846225393575588225 11370993 70 18407763624862156665 11578080 2 15911908647028334851 11725454 13 18131346427767835048 11961588 58 17489009526928324357 12077114 3 18335430104992912664 12422481 6 17606098612236041120 12788726 201 17246983004725173498 13134695 92 17541657210531364495 13140716 1 18051705622360922401 13583140 156 18259994789891613168 14178342 30 17968106364144882259 14251751 93 18341891917696994776 14466204 15 18335697217989830448 14787075 74 18272090556163890065 14955137 171 17902227819697773018 15061688 2 18413110563067272208 15209294 21 18335137605125069556 15534591 1 18411136973854770530 16945 1 18195555720501650343 1813 80 8790885215653720720 19765921 60 18412262835048807467 212916 134 18410845582173042328 21403212 168 18189320313225849208 21452121 103 18337389323397712290 21524375 3 18413114973856260397 22393880 68 18194409892257778053 23227448 37 18270964656040737357 23402539 116 18339639056999760437 23558518 356 18049718821644466472 23559900 14 17905043651901879755 298252 57 17989490722891024790 34934 24 18343582927962582389 404807 14 15546885819562465158 4340502 62 18187374220541637179 4371632 12 13467563508644533704 474 4 18041007240719804044 495365 180 17970068851072229715 5104073 3 18116726106185391417 5895379 119 16977867191609299225 59755656 520 18261109690761542278 7226269 152 18272930527540257064 7364860 26 18119815707345631059 84936 182 18268151954830612792 9981440 41 18260833678888137841 > 459.34 7.89 3.19 1.35 0.79 1.03 0.08 -6.88 -0.66 0.47 -0.43 0.34 0.58 0.05 > 979.544 > 257.4 > 2 5 10 $$$$