6817464 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 16 16 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 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 12 5 11 21 6 12 22 6 7 8 9 13 10 14 11 15 12 16 17 23 18 24 19 25 20 26 19 27 20 28 29 30 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 5 3 7 6 4 8 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 -2.9848 2.9847 -0.9088 0.9088 -0.6165 0.6165 -1.8933 1.8933 -2.9122 2.9123 -2.2737 2.2737 -2.2038 2.2039 -4.2524 4.2524 -3.5532 3.5531 -4.5669 4.5668 -0.2479 0.2479 -1.4924 1.4924 -5.0426 5.0426 -3.825 3.825 -5.608 5.608 3.3376 -3.3376 1.5986 -1.5986 0.2553 -0.2553 -0.4508 0.4508 0.5148 -0.5148 1.841 -1.841 -1.8001 1.8 0.1675 -0.1675 -2.1672 2.1672 -1.193 1.1931 2.3546 -2.3546 -2.6079 2.6078 0.9093 -0.9093 -3.2197 3.2197 -1.5049 1.5049 0.0007 0.0007 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0 0 0 0 -0.0001 0 -0.0003 -0.0003 -0.0004 -0.0004 -0.0004 -0.0004 0.0005 0.0006 -0.0001 0 -0.0005 -0.0005 -0.0005 -0.0005 -0.0007 -0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006806B800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.9025 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18189892196215510262 10366900 7 18337955696054855896 10411042 1 15816502086878860582 10608611 8 18410572847017091044 10616163 171 18412265055668426567 10967382 1 18410575123375832838 11405975 8 18194683665867405947 11578080 2 17169252755358280214 12107183 9 17834113043869467307 12173636 292 18338515244863813725 12403260 363 18335414708067808976 12553582 1 18196079157104367755 12633257 1 18050567335319699536 12839892 36 18338498829646735410 13140716 1 17978510059109351681 13224815 77 18410575101842948138 138480 1 18050285869340073186 14178342 30 18337657621504442920 14223421 5 18410856551055142878 14289901 80 18410855451538227579 14790565 3 17977673326566776444 14866123 147 16469527717223004770 15196674 1 18410855498782867461 15375462 6 18411419539679139566 15442244 35 18194682570861897674 15536298 74 18413390929926622262 17349148 13 17895192263480752152 17492 89 18410292471663356211 18681886 176 18265612264187387880 19050596 39 18410574006626294146 19591789 44 17907578382216391439 19930381 70 18122341551927585521 200 152 18201437025499741051 20286276 3 18338806597780228919 20510252 161 18342459210310732473 20645477 70 18343585131254802110 21065198 57 18266740186152960014 21267235 1 18410583906568421246 21421861 104 18260544481117442010 21501502 16 18338517439090824752 21618674 54 18410572851427901476 221490 88 18409737227107753418 22393880 68 18340776944708809694 23366157 5 18114186289895785838 23402539 116 18335694004931546247 23557571 272 18272941509143768196 23558518 356 18261965046272477787 23559900 14 18268985393498184362 2871803 45 18410008874840211463 335352 9 17906170655087264190 34934 24 18339074995193388047 350125 39 18411140220855353568 3545911 37 18409167718464509813 4214541 1 18410573942212620005 474 4 17749394822983917716 474229 33 18265895946391776946 5104073 3 18338516330983982000 5283173 99 18115571700564670333 58051976 378 18412542128314033062 59755656 215 18409731764009177238 7097593 13 17827346683688352442 7364860 26 18412263900738948758 77779 3 18411420600514904068 7832392 63 18266740169316138092 9709674 26 18410015411875797163 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 409.33 9.19 3.48 0.62 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 909.449 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.38 10 0.09 11 0.35 12 0.35 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 0.37 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.54 30 0.15 4 -0.54 5 0.08 6 0.08 7 0.03 8 0.03 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 5 3 5 7 9 11 rings 5 4 6 8 10 12 rings 6 7 9 13 15 17 19 rings 6 8 10 14 16 18 20 rings 20 0 0 0 1 0 1 0 1 6