4157340 -OEChem-05042417073D 64 65 0 0 0 0 0 0 0999 V2000 -1.8536 2.4023 -1.3534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 -2.1003 -1.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 1.2650 -0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 0.1410 -1.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 1.8505 -0.8498 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9968 -0.7513 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -0.3934 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9431 -0.8763 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 -0.2162 -1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3757 -1.3142 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2534 -1.4829 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6521 3.2761 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 1.5292 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6927 -1.8300 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 -0.9096 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 3.8488 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 -0.4755 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 0.9468 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 5.3480 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5628 -2.0314 2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 -1.4186 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 5.9028 2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 -1.1155 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 -2.0694 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6130 -1.8206 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9838 -0.5842 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5444 -2.8276 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3218 -0.3486 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8823 -2.5922 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -1.3526 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 -1.6988 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3896 0.0119 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 0.5312 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 -1.1753 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9772 0.0878 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5119 -1.5956 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 -1.1469 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 0.5523 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3458 -2.2619 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8280 -0.5726 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2438 -0.5554 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8364 -2.2718 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 3.4357 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 3.8204 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1185 -1.0290 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7073 -2.7454 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 3.3141 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 3.6695 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 5.5306 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 5.8851 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5872 -2.2778 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1824 -2.8494 2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5947 -1.1234 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -2.4738 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 5.4051 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 6.9741 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 5.7652 2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -0.1530 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -3.1169 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2817 0.2187 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2573 -3.7980 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6240 0.6137 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6216 -3.3738 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3123 -1.1698 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 20 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 3 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 3 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 27 29 2 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 M END > 4157340 > 1.2 > 1 37 12 42 23 35 29 7 24 26 8 21 41 44 2 39 32 13 11 43 19 30 28 34 17 40 33 14 4 38 15 20 6 16 25 36 27 18 3 31 22 5 10 9 > 28 1 -0.57 12 0.3 13 0.69 15 0.62 17 0.03 18 0.62 2 -0.57 21 -0.15 23 -0.15 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.42 5 -0.42 54 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 9 0.3 > 12.4 > 9 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 22 hydrophobe 1 3 acceptor 3 10 11 14 hydrophobe 3 6 7 8 hydrophobe 6 25 26 27 28 29 30 rings 6 4 5 13 15 17 18 rings > 30 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 003F6F9C00000001 > 61.2246 > 45.685 > 11297750 10 18187917392208357037 11409948 41 12180106671611562896 11409948 8 18261386798072966018 11456790 92 18335994121126612251 12788726 201 18194100955545058722 13140716 1 18269549442678715516 13540713 5 17700402870189591735 13673619 4 17894347783317549591 14040221 304 8718833080851691963 15064981 194 18123193407926651948 15347590 135 18336250285639820170 15419008 145 18338806624853052905 17852330 31 18199187476977627907 19301679 30 18197783206764585590 20721686 146 12607403299592353555 20771845 171 17241620587621441140 21267235 1 18335417938073431782 21927370 108 18342459201187872289 23569917 315 17677890129394455450 23845131 108 17261313596879297352 2747138 104 18410008811317886106 283562 15 18195796372109507910 3178227 256 18409171030422950023 3383291 50 18040997340963515035 3552219 110 17917713492092635416 4461854 278 18344147003203892959 5104073 3 17979336583882416930 6058803 2 17412729976244576647 9962374 69 18340199813175018175 > 589.82 26.71 5.66 1.58 42.79 13.82 -0.34 -38.59 -20.29 -3.04 -3.22 1.93 0.56 1.61 > 1199.338 > 340.3 > 2 5 10 $$$$