60691 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 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 2 4 9 5 8 18 19 7 20 21 6 11 10 12 13 22 23 10 24 15 16 25 14 26 17 27 28 29 30 17 33 18 31 19 32 34 35 36 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 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 -0.6728 0.5834 -3.6791 -0.9207 1.6917 2.7481 -1.6909 0.9018 -1.6855 2.2349 1.8383 4.0138 -1.9427 3.1029 -2.9134 -1.4457 4.1752 -3.8706 -2.4685 -1.4174 0.0366 -1.1238 -2.6513 0.1597 2.7809 1.0073 4.8583 -1.0005 -2.4863 -2.5411 -3.1797 -0.5058 3.2507 5.1492 -4.8487 -2.3362 0.5871 0.4767 -2.3433 1.8385 -0.0549 0.0217 2.8153 0.8856 -0.4003 0.6172 -0.5924 -0.4609 4.1325 -1.0648 -0.1803 -1.5832 -1.0012 -1.1766 -2.5167 1.6693 2.3059 3.0195 2.3986 1.3282 0.8263 -0.6445 -0.4174 4.6096 4.8223 3.9775 0.7119 -1.8067 -1.4883 -1.375 -1.0586 -3.4595 0.087 -0.4748 -0.1473 0.807 0.1452 -0.765 -0.0778 -1.7421 0.0082 -1.9512 1.4289 -0.3771 0.6399 1.7915 0.6143 -0.6752 0.9039 0.5082 -0.7235 1.7698 1.0796 -0.9935 -0.3981 -2.3929 -2.8609 2.1245 -1.0589 0.9279 -0.0133 1.5434 1.1654 -1.1663 2.7816 1.2085 0.9631 -1.2441 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000ED1300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.7305 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18043223894748275333 11725454 13 16985157086454725064 12236239 1 18187369847705870702 12500047 106 18125998257255232664 12553582 1 18340211902769178967 12633257 1 16773793735994994130 12788726 201 18336562563525689465 13009979 54 18260551121421646250 13538477 17 18334857173488029061 13583140 156 17630582584682349418 13911987 19 15719975600199264302 14022347 108 18124626255701477191 14178342 30 18264478487014937042 14787075 74 18046625891705022244 15375462 189 18189059848796698683 15842332 3 17968957296419712948 15852999 172 17770781208548766860 15906896 17 18189632548473575313 16752209 62 18339078186132257069 16945 1 18341890762239690974 18186145 218 14201387300917039175 18219364 16 15769478864538913552 19049666 15 16843622482455277678 200 152 17821446884797935234 20291156 8 18260826037698556546 20361792 2 18269271438414894247 20369508 70 18050278469369495535 20600515 1 17988368190570637227 20671657 53 17168131352192622342 22112679 90 18339656632201088329 23184049 29 18412258467098962696 232386 152 18341329014946113127 23366157 5 17689153835329116829 23419403 2 16529967226908720100 23557571 272 17917157095927224896 23559900 14 18059305270770001596 23598288 3 18189071831924370009 23598291 2 17896338947077342404 266924 1 18115042877851703196 3091708 16 8989727487143462833 3323516 105 15864066619781858915 34934 24 18125168379136934189 5902787 121 18126849523910199919 603831 33 18188223090499150380 633830 44 13470397920877389368 6992083 37 17897165715180882828 7364860 26 17480873351837449781 7615 1 18041007210987647724 77492 1 18186812382509874614 81228 2 18130241384338284969 90316 7 18341898506514242153 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 376.07 6.93 3.19 1.51 2.44 3.1 -0.2 -3.61 1.32 -4.77 0.34 1.35 0.04 -1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 814.358 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 205.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 8 9 5 2 10 12 6 4 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.63 10 -0.15 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 0.16 2 0.46 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.62 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.37 5 -0.15 8 -0.3 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 13 hydrophobe 1 3 acceptor 5 2 5 6 8 10 rings 6 3 9 15 16 18 19 rings 6 5 6 11 12 14 17 rings 19 0 0 0 0 0 0 0 1 1