640 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 8 8 8 8 8 7 7 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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 14 14 15 15 10 11 8 24 12 28 13 16 10 13 14 13 16 26 9 11 17 10 19 20 18 12 21 22 23 15 25 16 27 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 8 2 9 11 17 3 1 10 1 6 9 18 3 1 11 1 8 12 21 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 1.3731 3.3107 3.576 -1.7535 -4.5695 -0.8009 -3.1541 2.62 1.1572 0.5442 2.5409 3.7601 -1.8845 -1.0331 -2.2492 -3.4374 3.0824 0.5782 0.9636 0.7748 2.3842 3.8942 4.6704 4.2219 -0.1666 -3.9495 -2.3937 2.7616 -0.5489 1.3405 -2.2906 2.0257 -1.0463 0.2057 0.4944 1.092 1.4475 0.6135 -0.3903 -0.9108 0.9856 -0.954 -1.4095 -0.6546 1.6673 1.1644 2.5184 1.1673 -0.9907 -0.4034 -0.7894 1.0208 -1.5041 1.0385 -2.3148 -2.384 0.669 -1.6885 0.8492 1.3394 -0.6298 0.2268 0.3587 -0.4822 -0.6008 0.5092 -0.1539 0.5864 0.6904 -0.5012 -0.8096 -0.3632 0.3288 1.4567 -0.4829 -1.5909 -1.0593 1.5474 -0.0076 -1.5761 -0.8502 0.6814 -1.3862 1.3727 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000028000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.6538 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18343294847748293535 11543360 7 17531524416486545311 11578080 2 18194372598756962592 11769659 78 18412538803877340571 12932764 1 18271536363411434624 13581323 91 17989200430441231810 13760787 5 18408605881482553103 14144814 61 18272656757048533481 14576447 43 18337670935554998134 15442244 35 18338235951535271264 15669948 3 18059859514344737279 16752209 62 18130784543124376823 16945 1 17917718993365362101 1813 80 17970633987586537286 18186145 218 16298102077477904929 19026448 4 16877663491548050875 19422 9 18408888421025694675 200 152 18410566297550439919 20279233 1 15913326883709924181 20559304 39 18342736334311141410 20645476 183 18264494068808238063 20645477 70 17894625967800957610 20715346 28 15698001803850290496 21501925 9 18411128135196996050 22112679 90 18341055125066192168 2255824 54 18113902663235411986 22646028 28 18411415107257332082 232386 152 18059849571711789486 23402539 116 17561069307763820365 23463225 33 18411698747103281774 23532345 88 18040998419278958396 23557571 272 17132120147444021256 23559900 14 17417821608471461852 23598291 2 18336559205029952180 312423 11 18337687346498260074 474 4 17972884940933222476 57096353 35 18338804523321412517 603831 33 18341334495550872508 6992083 37 18194972829025876664 7364860 26 18128812122169697952 7615 1 18410580556715645448 77492 1 18410301297741352616 8030462 33 18338244859218425752 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 289.96 7.25 1.86 1.09 1.14 0.09 -0.13 2.6 -0.66 -0.63 0.23 -0.43 -0.26 -1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 608.166 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 36 53 40 59 42 57 62 47 8 21 49 65 18 28 34 60 5 25 14 31 37 33 2 54 6 56 46 23 61 15 44 20 26 35 12 22 3 29 11 63 32 51 17 24 39 45 64 4 41 7 55 9 27 13 16 30 50 19 38 10 58 43 48 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.56 10 0.58 11 0.28 12 0.28 13 0.69 14 -0.04 15 -0.14 16 0.62 2 -0.68 24 0.4 25 0.15 26 0.37 27 0.15 28 0.4 3 -0.68 4 -0.57 5 -0.57 6 -0.47 7 -0.49 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 8 9 10 11 rings 6 6 7 13 14 15 16 rings 16 3 0 3 0 0 0 0 1 3