5210 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 7 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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 6 13 14 4 5 6 8 7 20 21 7 22 23 9 24 25 26 11 12 10 27 28 15 16 29 17 30 18 31 32 33 34 35 36 37 38 39 40 41 42 43 19 44 19 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 6 2 3 9 24 3 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 -5.2916 1.0909 0.3181 0.7011 0.6479 1.3051 0.3445 -1.0989 2.7399 3.8705 -1.6229 -1.901 -0.2742 1.3593 3.6549 3.9619 -2.9143 -3.1923 -3.699 1.7299 0.096 -0.039 1.642 1.1471 0.9853 -0.7032 2.8904 3.0349 4.821 -1.0287 -1.5675 -0.0686 -0.9359 -0.6709 2.2799 0.5243 1.5101 2.798 4.5359 3.5099 4.0225 3.1626 4.892 -3.2962 -3.7934 1.2704 1.0916 -1.0166 -1.9615 -2.1807 0.143 -3.1325 -0.4412 -0.4179 0.6114 0.1185 -0.4597 1.6146 0.4557 1.354 1.6182 0.6455 0.0672 0.6201 -2.0943 -2.0157 -2.3021 -2.3658 0.6492 -4.0151 -3.4504 -1.0896 -1.0022 0.0656 0.1425 -0.8846 2.6521 1.401 1.9208 -0.1178 -0.0934 1.2798 2.0341 1.9622 0.6548 1.1239 2.3623 2.191 1.072 0.0392 0.2392 -0.8074 0.1398 -1.0183 1.0972 0.2849 -0.0788 0.1639 0.2725 0.4796 1.3403 -0.9889 -0.7697 -2.0968 1.8018 -0.6675 1.3635 -0.9658 0.2105 -1.3548 -1.9266 1.9436 1.4994 1.2448 -0.1536 -0.1357 1.1188 -0.5967 0.5381 2.2504 -1.9283 -1.1024 -1.6096 0.1999 -2.1974 -2.5339 -2.8097 1.766 2.0363 2.6319 -1.6402 -0.6676 -0.5605 2.2874 -1.871 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000145A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 127.4451 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18262805047032906139 10863032 1 16989129750930579534 10948715 1 17918268779201751838 11543360 7 15841266051414581768 11640471 11 18202285779820275961 11961588 58 16056295294417789161 12119455 92 18334285474918009730 12236239 1 18130784534639924269 12251169 10 16370730356747545833 12491281 212 17988646336916174730 12553582 1 8358264722016739144 12592029 89 18187358831177995379 12633257 1 16732988630505266641 12788726 201 17688024632329199290 12892183 10 15430307036303498860 13140716 1 18114466780887194337 13172582 1 18186803616650409006 14115302 16 13551489042003162481 14178342 30 18336273400889822003 14787075 74 17773025582812286179 15061688 2 18201434813438648480 15309172 13 18334011717986973818 15342168 16 18335987544466376517 15375358 24 17894910690205304765 15775835 57 18343581841325177025 16945 1 17313097553530528342 17804303 29 14201393863626950489 1813 80 17482560689516428326 18186145 218 18272653454556338476 19765921 60 18201715154665526827 204376 136 18408605889439569491 20511035 2 17532949408824799812 20600515 1 15647345121784490053 21296965 67 8646775495060838722 21452121 103 18267297638637926443 21524375 3 18343862216975142730 22182313 1 17825376388978880863 23184049 59 18187079555472277890 23402539 116 17703500077668457692 23419403 2 17244399921067229126 23493267 7 16558746815359531583 23557571 272 17488183884064387863 23559900 14 16081929209765871746 2748010 2 18191893234274363346 296302 2 18409448072818779009 298252 57 16630239290227090862 3250762 1 17612858310701892108 3323516 105 11959721668793665929 4072396 5 17967802830310779609 4340502 62 18410018724118190715 474 4 18412830191654622161 58807428 26 18262224582435252874 633830 44 17988918994198575596 7364860 26 18057044609906469527 81228 2 15595876230437079885 81539 233 18409167675573001951 84936 182 18130506310341728944 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 387.9 7.38 2.27 1.54 3.96 1.79 -0.09 -5.37 1.47 -1.04 0.03 -0.5 -0.28 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 802.229 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.18 11 -0.15 12 -0.15 13 0.27 14 0.27 17 -0.15 18 -0.15 19 0.18 2 -0.81 3 0.11 30 0.15 31 0.15 44 0.15 45 0.15 6 0.27 8 -0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 2 cation 3 10 15 16 hydrophobe 4 3 4 5 7 rings 6 8 11 12 17 18 19 rings 19 1 0 1 0 0 0 0 1 1