7440397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 10 10 11 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 27 27 27 26 27 16 4 8 9 12 31 9 11 7 10 15 28 9 12 18 19 20 11 16 13 21 14 29 30 17 32 33 22 23 17 34 35 36 37 38 39 40 41 42 43 44 45 46 47 24 48 25 49 26 50 26 51 52 53 54 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 6 7 15 10 28 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 5.504 1.804 -2.8226 -2.1545 -2.2166 0.3551 -0.7327 -3.9655 -1.9946 -0.0992 -1.2737 -0.9388 -1.6873 -0.5019 1.6445 0.7803 0.351 -3.5221 -4.5444 -5.003 -0.0554 2.7828 1.6732 3.9622 2.8525 3.9972 5.8056 0.5222 -2.2146 -2.3958 -2.5932 0.1016 -0.8547 -0.1957 1.2476 -2.7329 -4.361 -3.1303 -4.8194 -3.853 -5.4562 -4.6735 -5.9387 -5.2368 0.3064 -0.6012 0.8133 2.77 0.7929 4.8434 2.8605 4.936 6.0222 6.6675 -1.5193 2.9094 -1.309 -2.2778 0.9562 0.471 -0.5356 -1.5778 -0.1966 1.8014 1.9533 -1.8133 3.2654 4.1738 -0.0267 2.9985 4.3382 -1.6 -2.937 -0.4731 -2.6861 -0.2017 -0.3034 -0.6578 -0.7597 -0.9369 -3.0555 0.6344 3.0793 3.7688 -3.0764 3.7432 5.1514 4.8723 4.9148 -2.343 -1.8532 -0.6316 -2.9687 -3.7636 -3.1479 0.4993 -0.7114 -0.3523 -3.5277 -3.0853 -2.1445 0.0127 -0.1727 -0.7816 -0.9722 -3.7151 -2.843 -3.5687 -1.529 1.3556 0.1857 0.8395 -0.3774 1.0415 0.9226 -0.6394 0.1705 0.4531 -0.203 1.3056 -0.8269 -1.1157 0.3979 0.6777 0.1254 -2.1049 -0.2393 -0.4206 2.1197 1.1783 -0.9654 0.5896 -1.5543 -0.7767 -0.6102 2.1155 -1.771 -0.1574 1.2781 -1.9255 -1.4627 0.9103 -0.1264 -2.2706 -2.763 -2.4343 0.8219 -0.4424 -0.8113 -0.7988 -0.9399 0.6437 1.5207 2.9807 2.5044 2.2433 -1.5888 1.214 -2.6205 -0.6763 0.4397 -1.0447 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0071880D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.6015 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.802 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.68 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1153.363 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 1 0 0 0 0 0 1 18