51575722 -OEChem-04192423553D 45 48 0 1 0 0 0 0 0999 V2000 1.3106 1.7059 -1.8893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 -2.2833 0.6088 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6038 -3.2877 0.6876 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 -2.8806 0.1294 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 -0.0446 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 -1.3779 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 0.6674 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 -0.2196 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 -1.2451 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 -0.0585 -0.8178 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7553 0.8021 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 -1.2783 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 0.8493 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 -0.3299 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 -2.3584 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 1.1921 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 -1.6717 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 -1.0006 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 1.1186 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 2.4087 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 2.2617 1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 3.5519 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 3.4784 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 -2.0989 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -1.8141 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.6731 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 0.1200 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 0.0378 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 1.1007 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 0.3512 2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 1.7924 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -0.8500 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 -0.9588 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 0.5991 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 -3.0354 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -4.1389 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 -3.4128 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2812 -1.6598 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 -0.0801 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 -0.7426 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 0.1953 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 2.4833 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 2.2060 2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 4.4966 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 4.3682 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 9 1 0 0 0 0 2 15 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M CHG 1 2 1 M END > 51575722 > 0.6 > 1 2 > 28 1 -0.57 10 0.42 11 0.49 12 -0.17 15 0.74 16 -0.14 17 -0.04 18 0.14 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.52 35 0.45 36 0.45 37 0.4 4 -0.29 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 6 0.14 7 0.06 8 -0.12 9 0.2 > 2.2 > 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 3 2 3 15 cation 3 5 13 14 hydrophobe 5 3 4 12 15 17 rings 6 16 19 20 21 22 23 rings 6 2 8 9 10 12 15 rings 6 5 6 7 8 9 11 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 40 > 0312FBAA00000001 > 76.6024 > 52.169 > 10064457 181 18124321510607755128 10165383 225 17908448877846248320 10366900 7 18201995577638909234 1100329 8 18339088189322488873 11578080 2 16813720430324350709 11640471 11 17196275332185499121 11646440 116 18340768251874772643 12553582 1 18194698165888123487 12788726 201 18339654428661559933 13009979 54 18188779465121450258 13140716 1 18264212597910197003 13583140 156 16557316303772504522 13681431 1 17696192886910174053 13965767 371 17829602864853735792 14081887 123 18342161298061273578 14178342 30 18408600332348104338 14223421 5 18342736330037357526 14866123 147 18048592617296450242 14955137 171 18123481728611681827 15230672 131 16174537126820087236 15420108 30 17617365187130794632 15475509 84 17685811259983551267 16945 1 18334864930367744950 17138139 8 17767641089951543117 19591789 44 17112131837826590326 20510252 161 18339634633341655530 20600515 1 17827891212869282690 20642791 239 17608667328912213933 20715895 44 17969477382667904069 20775438 99 16613598431008262599 21524375 3 17983859982258903997 21731228 192 18123479279978494016 22112679 90 18195549174987230949 22182937 141 18130223757602760896 23402539 116 18271516597982624591 23419403 2 16174192876942885766 23557571 272 18272930548334091534 23558518 356 18267308642455421767 23559900 14 18265326391058287844 238 59 16674124896490225293 2748010 2 17467078448920416884 283562 15 18411409622589623283 3178227 256 18337120077106023403 3380486 145 15240877263606797805 350125 39 18195532484697118835 35225 105 18055385519842750480 394222 165 16447278528536636012 427121 178 17842019705189535713 4340502 62 17984711009160977353 6438718 38 18060149721243096759 6992083 37 18114185194494450972 7226269 152 18412255156069229869 81228 2 18342471351950974509 9981440 41 17055506160309557794 > 452.52 6.41 4.01 1.41 6.49 0.33 0.03 0.19 0.62 -4.81 0.87 -0.09 0.76 -0.99 > 995.853 > 243.6 > 2 5 10 $$$$