445629 -OEChem-03292405453D 28 28 0 1 0 0 0 0 0999 V2000 -0.6253 -1.5328 -0.4127 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 2.2501 -0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 -2.0521 0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 0.1915 -0.6465 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2422 1.0236 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 0.4783 -2.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 0.2325 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 0.4530 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -1.0811 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -0.0739 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 0.9048 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -1.0791 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 0.3481 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 -0.0629 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 -0.2373 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 0.4953 -2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 1.4726 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 1.1676 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 0.2153 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 1.5523 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3774 1.5291 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 -1.5206 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -1.9326 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 -0.6207 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 1.0712 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -1.6434 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3409 0.3270 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0858 -0.7756 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 5 2 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 445629 > 0.6 > 1 2 3 > 18 1 -0.33 10 -0.14 11 0.14 12 0.14 13 -0.15 14 -0.3 18 0.15 2 -0.57 25 0.15 26 0.45 27 0.15 28 0.15 3 -0.53 4 0.43 5 0.49 7 -0.12 8 -0.29 9 0.18 > 2.4 > 5 1 12 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 donor 5 1 4 5 7 9 rings > 14 > 1 > 0 > 1 > 0 > 0 > 1 > 3 > 0006CCBD00000001 > 26.1764 > 25.373 > 11127187 94 12685088176876538227 11132069 177 18411985741123218529 11769659 78 17822290253086939027 12119455 92 16988556875207614085 12251169 10 18335421253070525416 12382932 28 18413109467607869402 12507560 40 17847068778553550942 13024252 1 12901822753660941557 13214271 11 18201991157938148680 13296909 8 18411412934193459621 15219456 202 17846786187001349030 15309172 13 16271929332849937934 15775835 57 16271919407222805608 16945 1 18261396602797409069 17804303 29 18196668297499361038 17844478 74 18202001040647288912 18175812 5 17917438604899229125 19049666 15 17914058599150547750 200 152 15213011644596755106 20279233 1 18272369754586114886 20361792 2 16588023528309275030 20645464 45 18131627876890228950 20645477 70 13695868100285294520 20653085 51 10663820814429775414 20671657 53 16878504664956117367 20711985 327 17676486189649937164 20715346 28 18060703862266073196 20871998 184 18271809055237936839 21650355 55 18336542806628590225 23402539 116 18130495414800866055 23419403 2 17758925475609431885 23559900 14 18269851843368562534 27216 239 17489011747500289408 2748010 2 18199755751845801630 3086196 2 18340203106755141707 58807428 26 18337400335747048947 77492 1 17604163595813315381 90316 7 18260548896465361685 > 280.22 6.58 1.66 1.3 4.61 0.2 0.59 -0.05 -3.44 -1.34 -0.05 0.41 -0.04 0.52 > 559.449 > 168.9 > 2 5 10 $$$$