52223696 -OEChem-04262410223D 38 41 0 0 0 0 0 0 0999 V2000 -3.9227 -0.4894 1.1531 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 1.1937 -1.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3983 -1.9481 -0.4914 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 0.1117 -0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7183 0.7627 -1.0734 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0758 0.6579 -0.8267 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 0.0605 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -1.0877 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 1.3524 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -0.9186 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.3647 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 1.4863 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8079 -0.0071 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0152 -2.4257 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 2.4982 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 0.5902 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 1.1389 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 2.3922 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 -3.4938 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -3.2023 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0046 0.2057 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6621 -0.2497 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 0.0264 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3055 0.9809 1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 2.4784 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2931 -0.9628 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -2.6621 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 3.4906 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6317 1.0461 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 3.2855 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 -4.5163 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -3.9905 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -0.3636 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6358 -1.0639 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3116 -0.5944 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 1.7992 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3037 0.7332 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7032 1.3416 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 16 2 0 0 0 0 3 10 1 0 0 0 0 3 20 2 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 21 2 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 52223696 > 0.8 > 1 11 6 8 13 12 2 5 9 7 10 3 4 > 29 1 -0.08 10 0.31 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.16 21 0.44 22 0.18 23 0.2 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.37 4 -0.49 5 -0.34 6 -0.34 > 4 > 9 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 donor 1 6 acceptor 5 1 5 6 21 23 rings 6 3 8 10 14 19 20 rings 6 7 8 9 10 11 12 rings 6 7 9 13 15 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 031CDED000000001 > 67.9618 > 45.725 > 10 15 18114172099529971336 10165383 225 18336833082716301716 10411042 1 17908143175471276046 10493431 412 18339353197436511732 10670039 82 14692306014383126609 10835480 77 18336256844102580493 11421498 54 17560806498029312746 114674 6 18114468838166571363 11578080 2 17556563664022323920 12107183 9 17694510239199067897 12236239 1 17489585671221687181 12596602 18 17847065497689127939 12730499 353 18408325479962914290 13073987 5 18340497682136336585 13140716 1 18265599061557640208 13533116 47 18339088090601219915 13540713 4 17970898964775849125 13631057 29 17843108458636697311 13955234 65 18411134693454301906 14341114 176 18411421683205514689 14341114 328 17846499227583373563 14347424 109 18268154150471270849 146900 427 18272932730398985161 14790565 3 18192710266372294356 14863182 85 18260277334383745694 15475509 35 16878212053609282922 16126227 98 18122343742899067492 16992610 120 18190758616807978084 16994733 274 15768911607023341736 17859628 70 18267586810244355126 17913733 40 18341324565301641024 18222031 100 7925639894810210956 1979834 28 18261117378262378781 20157964 124 18411980244013517903 21049683 271 18190751839096104198 21197605 99 18264213685065047891 21623969 137 18335142007524512019 21781051 124 18114191830815301426 21781055 127 17988932180777037368 21859007 373 17387401360547730885 22122407 14 17845949510630466217 22182313 1 17896024473486965399 22224240 67 18339637940260693200 22956985 138 17460865190913027802 23557571 272 17313101904543422325 23559900 14 18121489159769029951 23845131 108 18337103587576755970 239999 70 18272660012850483366 3004659 81 11458424656720502425 3178227 256 18408321078122440282 335352 9 18411976988955685622 33824 294 18408601440159574706 3411729 13 18342181054810828983 3421961 26 18264208015211850907 350125 39 18408601466461875238 3663271 9 18272661134749096683 4073 2 18334583486110050363 4093350 32 17346323665598987934 42630746 31 18341894091208727550 4340502 62 18413390959716989222 465052 167 17530960281122130808 5385378 56 18412546496506821722 5758199 1 18271243919235923552 59755656 520 18201715206410590126 621550 34 18261387823757688228 8272917 22 18343023263569419870 9995097 60 18262233323057722885 > 471.96 14.81 2.96 1.12 24.7 2.57 -0.12 -7.29 6.75 -4.63 0.05 1.08 -0.33 0.43 > 1036.494 > 257.2 > 2 5 10 $$$$