67899338 -OEChem-04252411493D 46 48 0 0 0 0 0 0 0999 V2000 1.1937 1.9235 0.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2851 0.0841 -0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 -0.2200 0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 -1.6928 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -0.3091 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 -0.3327 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 0.8776 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5757 0.9689 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5022 2.2102 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0119 2.1537 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -2.1602 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 -2.7999 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 -1.6729 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 1.0510 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 0.3288 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 -0.7910 1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 0.7778 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1697 -0.1423 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -1.2499 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 1.0415 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 -1.1738 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2267 1.1176 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 0.0099 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2014 -1.1030 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4710 -0.6028 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3641 1.0783 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6658 0.9334 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1019 2.9515 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 2.5796 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4675 3.0843 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 2.0655 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 -2.2583 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -3.1375 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 -1.4652 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5225 -3.0023 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -2.5346 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 -3.7551 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8764 -2.4874 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9691 1.8876 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 -0.9439 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -1.1182 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 -2.1782 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 1.9387 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8084 -2.0398 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 2.0451 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5843 0.9740 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 23 1 0 0 0 0 2 46 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 M END > 67899338 > 0.6 > 3 15 2 9 13 6 11 5 17 10 4 14 1 16 18 12 8 7 > 28 1 -0.57 13 -0.29 14 -0.15 15 0.01 16 -0.15 17 0.62 18 0.12 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 0.08 3 -0.55 38 0.15 39 0.15 4 0.28 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 5 -0.28 6 0.14 7 -0.14 9 0.14 > 4 > 7 1 1 acceptor 1 2 donor 1 3 donor 3 4 11 12 hydrophobe 6 18 19 20 21 22 23 rings 6 5 6 7 8 9 10 rings 7 4 5 7 13 14 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 040C0FCA00000003 > 69.9286 > 35.527 > 10366900 7 15195569009261357942 10411042 1 17974855274950949291 107951 10 18187366515270763355 10835480 77 18342170103251392488 11315181 36 17489588969724974128 11719270 70 18272929385559081862 12236239 1 16877938330473319784 12516196 113 17489584563383947040 12596602 18 10591768662721995598 12788726 201 17630887101604747913 12954195 1 18413102871408482115 13668630 136 16773799203577409628 14068700 675 14058442049828895681 14251752 14 18334292046418647010 14713325 29 18410580595950593563 14790565 3 17834679297217923361 15099037 51 18272086080791760125 15183329 4 18411133602226088121 15788980 27 18259989301292218664 15849732 13 17676490528036593205 17349148 13 14549017714622428529 17844677 252 18337117868622056996 17870717 6 18412272726342704911 18222031 100 14620791604970010000 18608769 82 18261117413334618211 19489759 90 18260830410370506506 19958102 18 18262232210028236247 200 152 17203610376043353154 20645477 70 17917714552933615974 20681677 155 18260546701778843017 20871999 31 18407758148762919602 21236236 1 18410013251881313035 21267235 1 18335140951548301371 21756936 100 16443066088688906577 22122407 14 14562819794329503477 2215653 11 18201995525608710925 22393880 68 18411133658562167314 23198884 109 18411135810198156293 23402539 116 18040432209329282108 23559900 14 18341044194422007176 3004659 81 18335702685899500650 335352 9 18410852166885460141 3545911 37 18410575076453205836 4015057 19 17916854828992826657 4073 2 18186806915749925010 4214541 1 18410856564029994740 44062 13 18343018925700287543 4921388 177 17458633357763510594 5104073 3 18413669123748604320 5283173 99 18410291376620411752 542803 24 16370445562146074820 559249 180 18409445856520884202 59755656 520 16660363675260465642 9709674 26 18264489674887538114 > 456.61 14.92 2.41 1.02 19.02 0.56 -0.11 -2.17 4.36 -3.23 -0.01 -0.32 0.27 1 > 978.128 > 249.5 > 2 5 10 $$$$