3876375 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 8 8 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 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 23 42 25 43 5 6 30 10 11 7 8 9 26 27 10 13 11 14 12 28 29 15 16 17 18 19 31 20 32 21 33 22 34 23 35 24 36 21 37 22 38 39 40 25 25 41 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 41 42 43 -4.124 -4.8613 0.1316 3.1737 1.1632 -0.1937 1.173 2.1596 -1.6847 2.2115 3.1595 -2.5346 0.1843 2.1742 2.2268 4.1543 -2.9394 -2.8951 0.2223 3.1801 1.2458 4.172 -3.7243 -3.68 -4.0946 0.2984 -0.0863 -1.9123 -1.95 -0.3181 -0.6377 1.6647 3.0184 4.9441 -2.662 -2.5754 -0.5432 3.2218 1.2844 4.968 -3.9608 -3.7674 -5.0175 1.7586 0.5203 -0.6235 1.0937 -0.041 -2.0084 1.3405 -0.8547 -2.2359 1.8728 -0.2365 -1.4962 2.1818 -2.2458 3.2476 -1.0411 -0.1994 -2.1261 3.553 -3.0278 4.0866 -2.4238 0.4845 -1.4422 -0.1369 -2.5629 -2.4347 -3.309 -1.9072 -0.0531 1.8138 -2.8511 3.6898 -0.5912 0.2795 -3.1415 4.2006 -4.0958 5.1552 -3.0232 -1.9381 2.0262 -0.0644 -0.2807 2.0962 -1.4782 0.8383 -0.6928 -1.4097 -0.4753 -0.1439 -1.6664 0.3073 0.6258 -0.663 -1.0145 -0.346 0.5274 1.175 -0.9389 0.5182 -0.7796 0.214 -0.007 0.976 -0.0107 1.4465 1.182 -2.217 -0.4058 -1.6306 -2.6802 -2.1825 -1.6193 -1.0648 1.1296 1.7739 -1.8739 0.7337 -1.1956 0.0197 0.1829 1.4079 2.3718 -1.1451 2.8576 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003B261700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.5951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.737 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17898020259185910647 10382601 240 18338516477551166708 10498660 4 11095872744992039027 11640471 11 17773040967068570663 11725454 13 13398623948751284654 12422481 6 17910974443423290033 12553582 1 18410851032491919478 12633257 1 18335152981382582011 12788726 201 18046351825552341026 13140716 1 18338223895541108934 13402501 40 18048589323093314869 13533116 47 18188775084450468043 13583140 156 18262235624959778615 13965767 371 17989202608095483914 14713325 29 16029608287512426516 14790565 3 18048031063450233564 14844126 61 17617055189878392290 15042514 8 17761481492694998634 15420108 30 18059001912914039454 15475509 8 18129117769929290836 1601671 61 18271814531785216118 20715895 44 18057052316032574761 20739085 24 18117269466534641948 21033648 29 17702650069481567955 2132832 1 17914022517078073303 21427221 339 18201159961243375478 21665062 11 18412268332627921774 21864079 5 17986687058835104357 22182313 1 17555723314853196742 392239 28 13797471328034649931 4409770 3 17901935349234824556 474 4 17978502358338666702 7097593 13 18337672026476801639 79837 15 17328576736457192472 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.79 8.35 4.51 1.47 5.59 3.53 -0.13 -3.16 -4.71 -3.51 0.42 1.14 -0.46 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1105.256 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 11 9 7 12 5 2 3 6 10 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.53 10 0.31 11 0.31 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 3 -0.87 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.45 43 0.45 5 0.1 6 0.37 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 12 17 18 23 24 25 rings 6 4 5 7 8 10 11 rings 6 7 10 13 15 19 21 rings 6 8 11 14 16 20 22 rings 25 0 0 0 0 0 0 0 1 36