53206458 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 17 8 8 7 7 7 7 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 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 25 25 26 26 27 28 24 13 14 8 13 29 6 14 36 17 27 28 9 10 11 14 15 30 16 31 13 19 20 16 32 33 18 23 25 26 21 34 22 35 24 37 24 38 39 40 41 27 42 28 43 44 45 1 2 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 6 -1 5 17 23 18 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 0.4148 -4.0568 -0.1966 -2.2165 0.3 1.5952 6.4567 -2.7414 -1.9543 -4.0666 -2.4923 -2.0679 -2.8681 -0.5657 -4.6047 -3.8176 2.381 3.7975 -2.6853 -0.6826 -1.9175 0.0853 1.9552 -0.5322 4.8006 4.1225 6.1025 5.4548 -1.2586 -4.7417 -1.8898 -5.6361 -4.2364 -3.7626 -0.1602 -0.0162 -2.4119 1.1632 2.6875 1.0265 1.8012 4.6093 3.373 6.9225 5.7604 6.0632 1.2313 -2.7016 -0.0837 -1.7446 -1.5545 -0.3095 -1.3987 -2.4974 -1.5862 -3.7835 2.3294 1.1254 -2.3366 -2.8722 -3.9707 -1.0008 -0.7588 3.5428 2.2706 4.6973 3.4251 -0.5837 4.6385 -0.7768 -0.5163 -0.5485 -0.2995 -0.0359 -0.7944 -4.649 -3.0199 -4.9721 3.6102 1.3595 -1.4712 5.6357 3.3661 0.0638 -0.0088 -1.4765 -0.9888 -0.4857 -0.5591 -0.1041 0.4092 -0.582 1.8887 0.043 -0.1605 0.1766 0.4277 0.0018 0.3468 -0.391 0.2988 -0.0816 -0.2386 0.7596 -0.439 -0.094 -0.6992 -0.3078 0.2223 -0.2335 0.374 -0.0818 -2.0934 0.2219 -1.2706 1.0224 -0.855 1.3352 0.375 -0.6797 0.5627 -0.7462 -0.1322 0.3505 -0.5036 -1.0834 0.6119 -0.2105 -2.5806 -2.0513 -2.706 -2.3163 1.8059 -1.5656 2.3578 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032BDDBA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.6011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18047194051822766475 10050765 1 17690280830907391815 10256941 240 17611718156279506108 10411042 1 18267022936994096063 10937287 8 17762056540917171453 1100329 8 18410015451237118213 11059845 2 17760057659675953826 11476731 47 16246302646038960549 12107183 9 17757541964007975618 12156800 1 15579441538020290671 12166972 35 17604990492982555823 12293681 160 18187914093762994507 12788726 201 18261968422174996006 13540713 4 17538835194450746155 138480 1 15816503520617144269 13911987 19 18118951513509334701 14647877 51 18194959879673150729 14784336 7 18042388300677196482 15400415 2 17690560789459966776 15419008 47 18059575832366786042 15961568 22 18196087979241545984 15968369 153 18058158609377112068 17627616 140 17974300008177140596 17818456 19 18190167985030593906 21033650 10 18190486912375242190 21133410 127 16889502741084335684 21133410 221 17627184054481817424 2132832 1 18115030826210043358 21344244 246 17476343381274977935 21796203 349 17901991626671748681 23557571 272 18343591732730253886 23559900 14 18122337149807211379 373842 8 18121491617145152656 469060 322 18339381715708355587 508706 21 18271236119833848288 550186 7 18271529689295981830 6371009 1 17471551253711402433 6700243 42 17842313429755905718 7808743 9 18267021652888123384 9981440 41 17975419005828328329 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.43 10.94 7.67 1.16 17.31 12.98 -0.09 -9.22 -0.63 -8.18 1.43 1.21 -0.57 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1173.284 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.8 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 22 30 20 9 29 32 11 18 8 12 23 4 27 31 7 17 28 10 6 24 2 21 19 25 16 26 14 13 15 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 -0.15 11 -0.15 12 0.09 13 0.54 14 0.54 15 -0.15 16 -0.15 17 0.3 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.06 24 0.18 25 -0.15 26 -0.15 27 0.16 28 0.16 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 4 -0.55 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.37 6 -0.51 7 -0.62 8 0.12 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 6 12 19 20 21 22 24 rings 6 7 18 25 26 27 28 rings 6 8 9 10 11 15 16 rings 28 0 0 0 1 1 0 0 1 14