1720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 14 14 15 16 12 13 12 13 21 9 23 24 6 7 8 9 11 10 12 13 14 15 15 17 16 18 16 19 20 22 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 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 1.9618 3.1981 2.5739 -3.8337 -0.098 -1.462 0.2262 0.8865 -2.4554 -0.7744 -1.7998 1.6467 2.3158 0.5351 -2.1128 -0.808 -0.5309 -2.8269 1.2906 -2.8814 3.553 -1.084 -4.1625 -4.5168 -2.8562 1.5852 -0.6339 -0.1735 0.11 0.4898 -1.2579 1.1135 -0.5021 -2.2354 1.8524 -1.6705 0.7327 2.4674 -1.8538 2.8324 -3.2942 2.2037 3.2483 -2.623 -0.9065 3.8831 0.7796 -0.9204 -0.0002 0 -0.0003 -0.0013 0.0002 0.0003 0.0002 0.0001 0.0004 0.0003 0.0003 -0.0003 -0.0001 -0.0001 0.0005 0 0.0001 0.0003 -0.0003 0.0003 -0.0005 -0.0001 0.0034 0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000006B800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.0604 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410855494635593223 11132069 177 18339637974842237496 11471102 20 18410288151310507879 12382932 28 18339079409818115515 12423570 1 16525563296286704518 13140716 1 18050850214930330761 14614273 12 18260819410553417700 14790565 3 18121521277709484533 16945 1 18410574032533319397 193761 8 18266459793592540388 19591789 44 17760658357389874862 20588541 1 18336547226155160333 20739085 24 18121249522586078369 21501502 16 18267306426077853240 2334 1 18338797806113854401 23402539 116 18126840723880828836 23419403 2 16101265220913985680 23463225 33 18335414716446610592 23559900 14 17190378604846611126 2748010 2 18266176132524981445 2897 32 18409168848019835652 34934 24 18339916116887214653 528886 8 18267580389140796193 53812653 166 18269835483220953169 54173680 148 17689718558429174923 589210 1 18267303127695905228 7364860 26 18342176635732787902 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 307.57 4.11 3.31 0.59 0.46 0.2 0 -0.35 0 -0.46 0 0.03 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 701.153 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 159.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.57 10 -0.15 11 -0.15 12 0.54 13 0.54 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.37 22 0.15 23 0.4 24 0.4 3 -0.49 4 -0.9 7 0.09 8 0.09 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 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 cation 1 4 donor 6 3 5 7 8 12 13 rings 6 5 6 7 9 10 15 rings 6 5 6 8 11 14 16 rings 16 0 0 0 0 0 0 0 1 6