60194688 -OEChem-04252416523D 41 43 0 0 0 0 0 0 0999 V2000 -2.9597 -1.6898 0.1466 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 -0.0503 0.6805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 2.1375 -0.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4878 -0.7582 -0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9949 -0.0100 1.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 0.8866 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 -0.5329 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 -0.0703 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 -1.9927 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 0.3470 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -0.1362 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 1.0278 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 0.9948 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 -1.2012 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6177 -0.3997 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 -0.1707 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -1.2342 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4777 -0.8924 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 0.4889 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 -1.4492 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3823 1.3409 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8505 -0.5839 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6649 0.7934 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 3.1550 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 -2.4580 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8479 -2.5766 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -2.1157 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 0.0603 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 1.3996 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 0.2497 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 1.8581 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -2.0516 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 -2.1307 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9156 -2.5236 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 2.4184 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8540 -0.9942 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5226 1.4510 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -0.6641 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 3.9692 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 2.7668 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 3.5473 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 4 38 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 60194688 > 0.8 > 1 18 5 13 21 11 19 15 12 6 4 20 7 16 10 2 14 8 17 3 9 > 30 1 -0.08 11 0.05 12 0.08 13 -0.15 14 -0.15 15 0.66 16 0.33 17 -0.15 18 0.04 19 0.23 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.65 5 -0.57 6 -0.57 7 0.34 8 0.08 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 15 anion 3 7 9 10 hydrophobe 5 1 6 16 18 19 rings 6 18 19 20 21 22 23 rings 6 8 11 12 13 14 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03967F8000000001 > 91.3384 > 50.894 > 10050765 1 18120373421934242226 10366900 7 17530682109043927217 106641 1 11239706475355780838 11089746 13 18409162229981589117 11315181 36 18060140951294444313 11796584 16 16845573127794605951 12107183 9 17686611343697133953 12166972 35 17989205958233298353 12236239 1 18040715861474746539 12403259 415 17968083240700207437 12516196 113 18202281398721558072 13288520 33 18341895199837700007 13540713 4 17972893728419648194 13668630 136 16917353636328100527 13685833 64 18273216404409675875 13862211 1 18333729096528490442 14170010 4 18201434805123202536 14528608 73 18260546753814153615 15183329 4 18409172095305138397 15196674 1 18336825398892909601 15788980 27 17346876758807790221 15849732 13 17917991685413488796 1601671 61 18335137561874670726 17844677 252 18343588460365970841 18608769 82 17604441799027695659 18681886 176 18343575274462710595 20612939 158 18260834833791630845 21267235 1 18408890659526634227 21285901 2 18263650576202319174 21641784 216 16588595184134922157 21709351 56 18409721881479242325 21859007 373 18189313733057098037 221357 26 18409446977380793445 22224240 67 15410887458387812550 22393880 68 18261104201856595899 23522609 53 17897187774175652669 23559900 14 18343013432695312665 23569943 247 17982741774813607930 23576562 1 17897457296120527182 29717793 49 18272655648925904900 3004659 81 18259707796350983388 3009799 131 18412825785329230904 335352 9 18408040723256630327 3411729 13 18193829569642452416 34797466 226 17203331130714072104 350125 39 18334010580021574701 3545911 37 18409165507173524395 4073 2 18041282178862064907 4214541 1 18409728470143742241 4340502 62 16415755328462785446 5104073 3 18334856169325369881 542803 24 16877661258339130227 59755656 215 18410292488884975183 59755656 520 16515401889650229843 6328613 192 18040443225625309412 633830 44 18187919651138867359 > 469.3 16.86 2.05 0.95 8.28 1.1 0.11 -2.35 3.03 -0.62 -0.15 -1.06 -0.05 0.48 > 1012.812 > 260.1 > 2 5 10 $$$$