5281789 -OEChem-09042105553D 44 46 0 0 0 0 0 0 0999 V2000 2.6845 1.1649 -1.6496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 -0.5919 -1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 2.3551 0.8093 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -0.5111 1.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 -1.6458 2.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8633 -0.8925 -0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 1.2658 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 0.8667 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 0.9090 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 0.5066 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1724 0.0530 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 -0.2318 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 0.0119 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 1.9875 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 2.3880 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 0.3585 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 2.7482 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 1.4016 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 -1.0597 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -1.0461 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7588 0.1377 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1025 -2.2660 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 -1.2648 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 -0.6745 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5142 -3.3329 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2983 -2.6373 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 0.6899 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 -0.3182 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1558 2.9920 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 3.6224 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 2.0659 -2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 -0.8464 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1691 0.5964 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -1.8983 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -1.2327 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3366 -3.0231 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5808 -3.5563 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9441 -4.2506 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2897 -1.7873 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5233 -3.3441 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2727 -3.1214 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2015 1.5865 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 -1.4075 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2711 -1.4765 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 35 1 0 0 0 0 3 14 1 0 0 0 0 3 42 1 0 0 0 0 4 13 2 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 13 1 0 0 0 0 9 18 2 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 22 2 0 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 34 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 5281789 > 0.6 > 1 17 46 35 11 39 20 16 18 22 41 38 10 29 43 15 40 26 12 19 44 23 42 37 33 45 2 34 32 30 28 27 31 13 21 36 14 7 9 24 8 25 5 3 6 4 > 36 1 -0.16 10 0.08 11 0.28 12 0.09 13 0.47 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.07 19 -0.29 2 -0.53 20 0.08 21 -0.15 22 -0.28 23 -0.15 24 0.08 25 0.14 26 0.14 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.57 42 0.45 43 0.45 44 0.45 5 -0.53 6 -0.53 7 0.03 8 -0.14 9 -0.01 > 3 > 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 3 22 25 26 hydrophobe 6 1 9 12 13 16 18 rings 6 12 16 20 21 23 24 rings 6 7 8 10 14 15 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 108 > 005097FD00000001 > 78.8532 > 50.775 > 10622 236 18042383782192181443 11545043 162 17775564221562991640 11796584 16 18410573946633973845 12236239 1 18262524684611467600 12596602 18 18410856568789237684 12760667 363 18340485668907366831 12788726 201 18340214093281504151 12969540 114 14707205530905796001 13009979 54 18411144653562588957 13583140 156 16916776328272472140 13631057 29 18408041831474432115 13690498 29 18114456851692978727 13782708 43 17275385395946780406 14211702 104 18341621382292560030 14251764 30 17988924500135873303 14576447 43 18040713684327104610 15238133 3 13110691591858860178 15250474 111 18188198797922005595 17138139 8 18042395997020960547 17349148 13 18333735710266280118 18927931 339 17988922267327353725 200 152 17604153627363571796 20028762 73 18260543403909325626 20775438 99 17187264207863997067 21033648 29 16342843353090516680 21054139 6 18187083958093799018 21065201 7 17916590808741925900 21315759 148 18060420188535417998 2303208 19 17132116827634572982 23559900 14 17488470659379025076 23569943 247 17901104115342379154 24771293 8 18113340830448735612 3004659 81 18187639245619660479 3504750 166 17755848733391111634 4015057 19 16660656179787532284 439807 62 17968377961625382915 5104073 3 18131635599009806505 5265222 85 17632577180685196292 57724786 102 14189281721314468778 602551 16 17989480814696716046 7495541 125 17775566463921347384 7970288 3 18199744916050340415 > 499.85 14.36 2.99 1.51 4.02 0.28 -0.12 11.39 1.57 -5.91 -0.75 0.69 0.36 -1.86 > 1096.524 > 269.3 > 2 5 10 $$$$