21091200 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 16 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 11 11 12 13 13 15 15 16 16 17 17 18 10 14 19 30 19 20 14 20 29 20 31 32 8 9 21 22 10 13 11 23 24 12 12 15 16 14 19 17 25 18 26 18 27 28 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 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 -0.6025 -3.2712 -1.7382 -2.8883 -3.1046 -4.9579 1.1064 0.1688 2.4435 0.654 2.979 2.0883 -1.2554 -1.8025 4.3598 2.6073 4.8602 3.9871 -2.0641 -3.5697 0.6743 1.2887 3.1756 2.3125 5.0515 1.96 5.9318 4.3816 -3.8101 -3.7835 -5.5272 -5.4446 1.4002 -2.1705 -3.3344 2.9514 0.6006 1.989 -2.2099 -1.0449 -1.8906 0.2518 -0.5054 0.5683 -1.0836 0.1798 -0.2708 1.8466 1.0073 2.0612 -2.2762 1.93 -3.1017 -2.4443 -2.6573 -1.9444 -1.081 2.693 1.1832 3.0558 -0.1308 -3.0055 1.1498 2.8784 0.0015 0.5295 -0.6603 0.0785 0.0031 0.0679 -0.1538 -0.0859 0.5395 -0.052 0.214 -0.0385 -0.0725 -0.0243 0.2451 -0.2792 0.0036 -0.2588 -0.1091 0.0517 0.3119 -1.2104 0.2593 1.6282 0.4605 -0.4918 0.0241 -0.4472 -0.015 0.4763 0.0461 0.1023 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0141D38000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.2709 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.857 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18335409201824926562 10411042 1 17618785094713976646 10608611 8 18411418427477866560 10616163 171 18410576222966835278 10967382 1 18338516309757174860 1100329 8 18191581952572836986 12107183 9 18191577559073955314 12173636 292 18340200890298536732 12390115 104 18269010815615474120 12403259 415 18058731446213048968 12403260 363 18119800555296901676 12500047 106 18412820283196660208 12553582 1 17979346787664499419 12633257 1 18187915128590929042 13140716 1 18408595964239517104 138480 1 17330273866587439999 14178342 30 18337091450357074690 14790565 3 18262528121144610356 15196674 1 18409729595324875544 15442244 35 18336823105090340162 16752209 62 18200301242657268918 16945 1 18336820880144280486 1741750 31 18342178838750057649 17492 89 18408885157252340546 19591789 44 17689437083684092238 20510252 161 18270686505394814800 21267235 1 18264778825504024090 21501502 16 18408315601358967322 21524375 3 18262520290838591009 22182313 1 18198926776045376295 23227448 37 18411136939484366077 2334 1 18265893738604604422 23402539 116 18342448258259977437 23557571 272 18199761382806337420 23558518 356 18116153453394120714 23559900 14 18272653416476554870 335352 9 18338234848124445334 34934 24 18335979796656324984 350125 39 18338520866543532633 352729 6 18341614759452287523 4214541 1 18410011056952746476 474 4 18125440813555561817 474229 33 18411138018396733385 5104073 3 18334850654439720672 633830 44 17841995490533263901 69090 78 18336542725156119129 7097593 13 17898272936560065010 7364860 26 18268712706330347574 7832392 63 18409727353114622180 9709674 26 18341897363726088798 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 387.87 8.52 3.37 0.66 0.94 0.79 0 -4.91 -0.44 -2.72 0.21 0.07 0.09 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 843.282 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 13 4 7 12 2 11 16 3 5 9 15 10 8 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 -0.01 11 -0.14 12 0.05 13 -0.09 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.81 2 -0.65 20 0.69 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.5 31 0.37 32 0.37 4 -0.57 5 -0.49 6 -0.8 7 0.18 8 -0.18 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 2 3 19 anion 5 1 8 10 13 14 rings 6 11 12 15 16 17 18 rings 6 7 8 9 10 11 12 rings 20 0 0 0 0 0 0 0 1 7