659170 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 8 8 7 7 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 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 18 5 9 16 10 16 33 19 6 12 13 7 20 21 8 15 9 10 22 23 11 14 24 25 26 27 28 29 30 31 17 18 32 16 19 34 35 36 37 38 39 1 1 2 1 1 1 3 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 37 38 39 -1.334 0.7877 1.5878 -2.5353 -2.4459 -2.0171 -0.7986 0.2761 -0.0768 1.4374 2.6374 -3.3561 -3.1918 3.6176 -0.6662 0.6207 2.9583 4.1948 -1.696 -1.7546 -2.867 0.6472 -0.1236 3.1583 2.3311 -3.6684 -2.824 -4.2521 -2.545 -3.5025 -4.0823 4.4408 2.4708 2.1962 3.7151 2.5164 4.6024 3.4599 5.0182 2.347 -3.3887 -1.2444 -3.2876 1.5805 0.4117 -0.2991 0.6176 2.0757 0.1214 0.9217 2.5414 1.0592 1.168 -1.6328 -2.1784 1.8972 -0.1662 -2.5445 0.7942 -0.2618 2.7343 2.3722 0.42 1.8861 3.3794 2.9818 2.0358 0.4211 1.8883 0.4856 1.7869 -1.5899 1.2948 2.1403 2.8442 -0.7463 -0.7796 0.0159 0.594 0.5383 0.714 -0.8083 0.0983 -0.8185 -0.2739 0.1162 -0.0308 0.5856 0.9987 -0.6734 1.3339 -0.1562 -0.1419 0.3978 -1.3302 -0.6345 -0.5092 -1.8154 -0.9764 0.4522 -1.0856 1.8258 1.4199 -0.0396 -1.5244 -1.0482 1.9465 1.9802 1.0565 0.222 1.0791 -1.8328 -2.0854 -1.0071 0.2001 -1.1652 -1.3348 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A0EE200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.2395 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.624 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18266177416868084355 10967382 1 18194957444278585144 1100329 8 18196940096347004169 116883 192 18053667155299543678 12173636 292 18337107972817057804 12553582 1 17762062442365675518 12592029 89 18263094227212711400 12788726 201 18120935272439183258 13027679 85 17399523814612356007 13140716 1 18337662053742114786 13583140 156 16950554450548283225 14790565 3 18120104033285880045 15279307 12 18410291376313936890 15309172 13 18339086994894371257 16752209 62 18265321992315606774 16945 1 18268133284707698384 17134986 127 18335139739782143540 19591789 44 18411708655445179595 20261772 1 18267602358320612747 20510252 161 18125151882146119984 20600515 1 17180206386351690256 20645476 183 18335981974015125997 20645477 70 17903349317563531349 20671657 1 18267016151082502842 20739085 24 17476091120163933586 20871999 31 18268155438529020828 21029758 11 17764017369533897447 21041028 32 17689733264882597371 21160774 45 18410849993236304213 21524375 3 18412267198709069824 2255824 54 17835237844560080585 22802520 49 18059576935946527044 2334 1 18337663234773731234 23419403 2 17047458791139428627 23557571 272 18055921146026902944 23558518 356 18189616206296944066 23559900 14 17688580572932494577 2748010 2 17257632436238578738 3060560 45 18189900807983693572 458136 41 18266478519581405521 7164475 11 18266177421326257524 7364860 26 17978791207900773112 81228 2 18050564341817243312 8272917 22 17908422451213214909 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 369.31 5.77 3.73 1.06 3.02 2.75 -0.02 -2.98 0.8 -2.38 0.42 -0.01 -0.21 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 773.612 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 207.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.56 10 -0.03 11 0.14 15 0.08 16 0.62 19 0.49 2 -0.57 3 -0.54 33 0.37 4 -0.56 5 0.28 6 0.14 7 -0.14 8 -0.14 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 3 14 17 18 hydrophobe 3 5 12 13 hydrophobe 6 1 5 6 7 8 9 rings 6 3 7 8 10 15 16 rings 19 0 0 0 0 0 0 0 1 2