54732570 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 8 8 7 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 16 16 16 17 17 18 18 19 12 13 40 7 9 12 5 6 20 21 7 22 23 8 24 25 26 27 10 28 29 11 14 16 30 31 13 17 15 15 18 32 33 34 35 36 19 37 19 38 39 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 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 0.0007 -3.1178 -0.7507 2.209 1.2745 3.4613 0.0646 4.3614 -1.6275 5.5991 -2.4328 -0.701 -2.3381 -1.6999 -1.5426 6.4794 -3.3083 -2.5622 -3.3694 2.5149 1.6723 0.9822 1.8312 3.156 4.0343 0.4254 -0.5449 4.6688 3.7948 5.2952 6.1816 -1.1202 -1.4751 5.9353 7.3584 6.8262 -3.9522 -2.6098 -4.048 -2.9646 -2.5645 -1.9336 -0.3798 0.0405 0.9271 0.7718 0.1616 -0.0903 0.4881 0.686 -0.0356 -1.7581 -1.4714 1.8625 -2.2697 -0.1515 0.8271 2.7041 2.1859 -0.8278 -0.3447 1.7885 1.3274 1.6651 1.1224 -0.6516 0.7885 -0.9878 -0.4263 1.5957 0.9996 2.3246 -3.3317 -0.4524 0.4223 -1.0557 0.4525 3.7609 2.8362 -2.8899 -1.4814 1.9895 -1.1461 -0.8399 -1.6697 -0.3465 -2.1987 0.5415 -0.3899 0.9935 0.6435 -0.8698 0.9515 -0.6849 0.2366 1.9075 1.3278 0.0167 1.0188 -1.4363 0.035 -1.0622 -2.526 0.2127 -1.2139 -2.8406 -2.8595 -0.0087 1.4183 1.5244 0.1194 -1.4769 0.4505 2.8085 2.2173 1.3971 2.1205 -0.229 1.5629 2.0815 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0343271A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.8805 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.469 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 16370997478661037570 11036077 4 18187071828894736618 11370993 144 18342449306490395194 11725454 13 17560234708970106548 12633257 1 18334586736867653344 12892183 10 18408890650557001898 13004483 165 17626371682127509206 13103583 49 17822013095122079872 13994607 96 16558752364288693944 14178342 30 18259992560935461166 14251758 9 17060337393549524038 14420673 8 18118127966352333658 15295992 7 17629225730723385333 15475509 35 16162188400517152851 15475509 8 11097853025943085451 16945 1 17903683728133166453 17780758 139 18187071855034039288 1813 80 16009043739480642942 19377110 9 17604147142944175972 21033648 29 17917159320873148128 21307412 95 11747231185808786169 21401589 2 17560805394254625929 21403212 168 18043239141971404553 21731228 192 18340775836021762597 23419403 2 16484136305851634535 23559900 14 18051724090287545111 23598288 3 16081646652610007220 27216 239 17775002409792026736 2748010 2 17688360829895373135 312425 83 10951511309535937560 4072396 5 18191893278015106531 484985 159 16733527378133495226 57724786 102 16271663247400425440 58807428 26 18116452370359595251 5924683 9 18340477967392603990 633830 44 14261089670373093724 7097593 13 18113344102453529356 90316 7 18195824083132960967 9981440 41 18201155438743046267 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.29 9.78 2.59 1.94 22.31 0.45 0.16 -2.7 -8.3 -3.36 -0.09 0.45 0.31 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 772.343 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.2 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 28 31 37 21 36 18 8 15 19 25 32 33 4 20 6 34 7 10 5 30 38 2 13 11 17 16 23 12 14 3 22 39 27 29 40 35 24 41 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 11 0.03 12 0.62 13 0.05 14 -0.15 15 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 3 -0.48 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 40 0.45 7 0.3 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 16 hydrophobe 1 2 donor 5 4 5 6 8 10 hydrophobe 6 3 9 11 12 13 15 rings 6 9 11 14 17 18 19 rings 19 0 0 0 0 0 0 0 1 3