7440397 -OEChem-04242405123D 54 57 0 1 0 0 0 0 0999 V2000 5.5040 -1.5193 -1.5290 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 2.9094 1.3556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 -1.3090 0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1545 -2.2778 0.8395 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2166 0.9562 -0.3774 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 0.4710 1.0415 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7327 -0.5356 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9655 -1.5778 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 -0.1966 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 1.8014 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2737 1.9533 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9388 -1.8133 1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 3.2654 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 4.1738 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 -0.0267 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 2.9985 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 4.3382 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -1.6000 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5444 -2.9370 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 -0.4731 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -2.6861 2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -0.2017 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 -0.3034 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -0.6578 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -0.7597 -1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 -0.9369 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 -3.0555 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 0.6344 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 3.0793 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 3.7688 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 -3.0764 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 3.7432 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 5.1514 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 4.8723 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 4.9148 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 -2.3430 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 -1.8532 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 -0.6316 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8194 -2.9687 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 -3.7636 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 -3.1479 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6735 0.4993 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9387 -0.7114 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 -0.3523 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3064 -3.5277 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 -3.0853 2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 -2.1445 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 0.0127 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -0.1727 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 -0.7816 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 -0.9722 -2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9360 -3.7151 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0222 -2.8430 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6675 -3.5687 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 7440397 > 0.8 > 1 > 28 1 -0.33 10 -0.12 11 0.03 12 -0.04 13 0.14 15 -0.14 16 0.49 17 0.06 2 -0.57 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 0.23 3 -0.42 31 0.4 4 -0.5 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 0.42 7 -0.12 8 0.37 9 0.49 > 4.2 > 9 1 2 acceptor 1 27 hydrophobe 1 4 donor 3 3 5 9 cation 4 8 18 19 20 hydrophobe 5 3 4 7 9 12 rings 6 10 11 13 14 16 17 rings 6 15 22 23 24 25 26 rings 6 5 6 7 9 10 11 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 18 > 0071880D00000001 > 82.6015 > 45.802 > 10254770 206 16245189944804189506 10906281 52 18045498878805954177 1100329 8 18410291390006727057 11477941 20 18195276411017081380 11582403 64 16256929658059684808 12160290 23 17762941721113507668 12363563 72 18342186582708247046 12403259 226 18342736308673290874 12553582 1 18334860519394056235 12788726 201 18189055313348203042 13009979 54 17535441778420723882 13140716 1 18336528483277220329 13149001 5 17970632015589685571 133893 2 17835830824803750521 13681431 1 18196382630397120960 13690498 29 18127151683998444406 13899415 180 18341037597225432190 14022347 108 18187074096379090705 14251740 79 18188779318887067846 14347332 77 18265615386343937790 14508225 48 18410576188670478708 14790565 3 17835518215879058705 14955137 171 18189918516397378403 15463212 79 17826243891412073192 15475509 8 18341897355752949097 16752209 62 18187082802525914122 17357779 13 18342447166757970421 17492 89 18055071219133109631 1813 80 18341899631584625103 20600515 1 18191848214606138697 20642791 13 18340753927531508945 20691752 17 17968365857948288721 20775438 99 17690548011320247383 21033648 144 16817961341879913829 21304303 282 17614245924288286860 21703447 108 18411409606469862690 22907989 373 17971786365660544918 23419403 2 17973972280354377268 23536364 44 18262501599309497183 23557571 272 18271527481730088412 23559900 14 18262238932284686410 24893989 43 16973289070294748661 255183 313 17909572574202903216 2748010 2 17754736353566654195 3027735 51 18265620874932483338 352729 6 17184731512840652777 376196 1 17109284627113346465 4017518 198 17335342018988268036 4280585 95 18339073895518080518 46194498 28 17977081777090386815 463206 1 18411700993356243238 484985 159 16985207651695596566 5080951 261 17914599567561847806 59755656 520 17767693749902058304 70251023 43 18411703222316870578 81228 2 18339373975823788425 9709674 26 17975971283093941331 > 538.68 9.13 4.95 1.63 7.24 5.56 -0.05 -10.96 -4.74 -1.81 -0.09 0.37 -0.7 0.93 > 1153.363 > 304.1 > 2 5 10 $$$$