12902 -OEChem-04242423433D 49 49 0 0 0 0 0 0 0999 V2000 2.6161 0.0153 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -2.5025 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 2.5201 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 -0.0117 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 -1.2026 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 1.2131 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 -0.0048 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 -1.2095 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 -3.6140 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5716 -2.9929 1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 -2.4834 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 2.7636 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 2.6627 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 3.7170 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -0.7405 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 -0.7438 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 1.3990 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 -2.1306 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 2.1218 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1672 -3.2950 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -3.9210 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -4.5284 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 -2.2723 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -3.9556 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -3.1198 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 -2.0734 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 -1.9511 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 -3.5053 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 3.7714 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 2.6569 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 2.0592 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 2.4776 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 3.6767 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 1.9786 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 4.6688 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 3.7302 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 3.7407 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6400 -0.7159 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2513 -1.7954 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 -0.2697 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -1.7973 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6405 -0.7237 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 -0.2726 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7557 1.3314 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 1.9748 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 1.9731 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -0.3317 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 49 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 M END > 12902 > 0.6 > 1 2 > 13 1 -0.53 10 -0.15 2 0.14 20 0.15 21 0.15 3 0.14 4 0.14 49 0.45 5 -0.14 6 -0.14 7 -0.14 8 0.08 9 -0.15 > 3 > 5 1 1 donor 4 2 11 12 13 hydrophobe 4 3 14 15 16 hydrophobe 4 4 17 18 19 hydrophobe 6 5 6 7 8 9 10 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000326600000001 > 94.0687 > 25.373 > 104564 63 17691693289886264343 10967382 1 18411138077571473964 11578080 2 16953364686689559324 116883 192 17620471307706193119 12160290 23 17040913166511649435 12553582 1 18122906426173684671 12730499 353 18263077872826548119 12788726 201 17543916706710316051 13140716 1 18265894846410690171 13583140 156 16592776867637824513 13681431 1 18337391526346604907 14022347 108 17616835235902056515 14790565 3 18338812185997515316 15309172 13 18049165763448938993 15420108 30 18128794448088747802 15490181 7 18121786302654729875 15490181 8 17979068606879621406 16752209 62 17257641747853874150 16945 1 18411138064924026855 18186145 218 18056773254136549709 19591789 44 18122077651866697190 20510252 161 17044288671614685184 20645476 183 17756148143460550140 20645477 70 18409160044054453135 20905425 154 18196937665147640276 21041028 32 18121795928061360969 21160774 45 17472978884072414223 21524375 3 18120088648121811803 21731228 192 18050003595103027569 22112679 90 17912102554699998200 2255824 54 18411420630832999823 22907989 373 16965204665683649589 23184049 29 17688022016503841634 2334 1 17977947117756427215 23419403 2 17392433820255305316 23557571 272 17621600506427942118 23558518 356 17905036311749990626 23559900 14 18339914940646534779 23598291 2 18131637768537476613 238 59 18192974119087432367 257057 1 18049707534512285803 2748010 2 18122613968717165150 3060560 45 18192705859340235933 3071541 236 17545022166741014345 3091708 16 9216837102390657712 31174 14 18263664943084331811 34934 24 18122340181821864343 350125 39 17905616849288176642 352729 6 17690560110067974589 458136 41 18120962717206462185 58807428 26 18194951070768820488 6438718 38 17194306085585535717 7364860 26 18413107251510213497 7832392 63 18269553828372528557 81228 2 17473263171798717883 84936 182 18130502037182039953 > 385.14 4.96 4.79 1.11 5.2 0.28 -0.12 -0.04 0.08 -4.28 0.02 -0.03 -0.18 -0.04 > 792.264 > 227.8 > 2 5 10 $$$$