31738 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 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 6 7 25 3 4 5 14 6 15 16 7 17 18 8 19 20 21 22 23 24 9 10 11 26 12 27 13 28 13 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 -3.8889 -1.1572 -2.3966 -1.5089 -0.0053 -3.585 -2.733 1.3232 2.0302 1.8258 3.2621 3.0577 3.7759 -0.8647 -2.6625 -2.1795 -0.6761 -1.7075 0.0172 -0.1456 -3.3895 -4.4656 -2.9939 -2.4987 -4.6758 1.6384 1.2813 3.821 3.4588 4.7352 0.5999 -0.4088 -1.266 1.0788 -0.7825 -0.8201 1.4323 -0.3604 -1.2359 0.899 -0.8448 1.2901 0.4183 -0.601 -1.1951 -2.3212 1.7073 1.3316 -1.8698 -0.3535 -1.0244 -1.4084 2.4825 1.3319 0.8579 -2.2209 1.584 -1.5234 2.2728 0.7227 -0.2787 0.0967 0.3828 0.2255 1.0253 -0.4686 -0.619 0.4597 -0.3537 0.7585 -0.8782 0.234 -0.5844 -0.9457 1.4457 0.1779 -0.1058 1.2752 1.1799 2.0262 -1.5285 -0.1882 -0.4477 -1.686 -0.8736 -0.5911 1.4021 -1.5158 0.4645 -0.9925 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007BFA00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.3132 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 10498660 4 18040988510657908149 10608611 8 18410853282669757872 10799339 124 8502657008302081757 11715629 250 18334005086373008541 12251169 10 8502366720226565874 12897270 3 18341613728322539442 12932764 1 18334859389801787459 13296908 3 18272369788961657987 13705890 14 17917994971179501358 13764800 53 17313398824185502033 14250199 8 18340209690565635317 15219456 202 18342458161826723226 15775835 57 17822008675025680033 18186145 218 18410014303673423385 200 152 17489588960892283730 20201158 50 18343304760195033674 20279233 1 18343020012463799586 20281407 28 11600015357382066098 20361792 2 15051728685795626625 20645477 70 17988648467109463486 20671657 53 17632306631567261072 20871999 31 18341040917799751855 22169311 14 8430322337286559383 22485316 2 12751243588275449910 22802520 49 18340775853259666944 23402539 116 18261946436210826198 23402655 69 18343022164100145972 23557571 272 18264781015604925223 23559900 14 18341047428938413354 2748010 2 17474105882978811608 4028521 119 18187639185537480925 57812782 119 18342457053904482894 7364860 26 18116985598923472730 8030462 33 17894346661677028755 93112 12 18342176652442885934 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 262.55 7.24 1.52 0.92 1.04 0.15 -0.04 0.68 1.96 0.21 0.04 -0.22 -0.05 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 541.393 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 147 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 5 1 8 3 9 4 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.9 10 -0.15 11 -0.15 12 -0.15 13 -0.15 25 0.36 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 5 0.14 6 0.27 7 0.27 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 6 1 2 3 4 6 7 rings 6 8 9 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 1