6324617 -OEChem-09272321083D 54 59 0 1 0 0 0 0 0999 V2000 -0.3340 0.5666 -1.7246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 2.7022 0.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 -1.7557 -1.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 -0.5488 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 2.0134 -0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 -0.7188 2.7652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 -2.1150 1.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 3.3604 -1.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -3.7018 -0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8085 -1.5646 0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 0.3309 0.6228 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2720 -0.3384 -0.1860 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7079 1.0440 -0.4406 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7639 1.4681 1.4342 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4430 0.6756 -0.0730 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1934 0.8127 -0.0935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8746 -0.5267 1.4073 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6892 -0.4289 -1.5895 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1659 0.2852 1.3309 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2675 1.2504 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 -1.7902 0.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2915 2.4904 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 0.1514 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -0.3000 -0.8464 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6127 -2.5516 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 -0.8738 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 1.2820 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 -0.9949 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -0.3743 -1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7228 0.1501 -2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 1.5427 2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 1.4898 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 -1.5120 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4018 -0.2865 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 1.0715 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 0.5785 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 2.1983 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 -2.1696 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 -1.1088 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 1.8330 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 -1.1839 3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 2.1620 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8850 0.9620 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 1.5943 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 -1.9933 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 -0.9995 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 -0.8702 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 -1.2387 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 -0.6815 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 0.4141 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 0.6733 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -0.7145 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 0.8115 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 -2.2766 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 26 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 21 1 0 0 0 0 7 54 1 0 0 0 0 8 22 2 0 0 0 0 9 25 2 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 24 39 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 6324617 > 0.8 > 1 2 > 24 1 -0.56 10 -0.57 13 0.34 14 0.28 16 0.28 17 0.28 18 0.56 19 0.28 2 -0.43 21 0.34 22 0.66 24 0.06 25 0.66 26 0.66 3 -0.43 4 -0.43 40 0.4 41 0.4 5 -0.68 54 0.4 6 -0.68 7 -0.68 8 -0.57 9 -0.57 > 2.8 > 17 1 1 acceptor 1 10 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 4 23 27 28 29 hydrophobe 5 1 11 12 13 18 rings 5 11 12 14 15 20 rings 5 11 13 16 17 19 rings 5 2 11 13 14 22 rings 5 3 12 18 21 25 rings 5 4 16 19 24 26 rings > 30 > 11 > 0 > 0 > 0 > 0 > 1 > 6 > 0060818900000001 > 140.5258 > 89.637 > 10863032 1 18263360300346904017 10906281 52 18043274438329180121 10948715 1 18335420115035956704 1100329 8 18124312971837925318 11370993 70 16877939447312685402 11578080 2 16808124706412881740 12011746 2 18410857706470066671 12035758 1 18269555120951853114 12236239 1 17060065873172959913 12788726 201 16698927778890628257 12969540 114 18335978778849387380 13140716 1 17982162636773876682 13224815 77 18411422778332433060 13583140 156 17531531000739936288 13911987 19 18335993072379287980 13965767 371 16194577474608039947 14223421 5 18194685860848901612 14787075 74 17632013169009740760 14790565 3 18342185491670964016 15209289 33 17775290490364946718 16945 1 18186522090060465160 17349148 13 17458636583600226718 17492 54 18341044224459943492 17980427 23 17604161388321899788 1813 80 18200609067332323764 19591789 44 18342735217630525342 20028762 73 17630886204099748679 20691752 17 18125691677830725614 20905425 154 18264486191774666346 21330990 113 18411703162218652132 21421861 104 17974297516752470699 22393880 68 18059276700415732413 23227448 37 18123756624019995084 23419403 2 17028288995014426385 23558518 356 17825391769410001352 23559900 14 18048872992692603986 296302 2 17167867447815960180 3493558 16 16877666794104037948 57527306 92 16056883524179281656 70251023 43 17983866575023641455 > 558.69 6.83 2.8 1.84 0.59 0.24 -0.19 0.67 0.89 0.16 0.35 -0.41 0.16 0.36 > 1280.139 > 292.2 > 2 5 10 $$$$