8200 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 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 6 7 8 10 9 11 12 30 13 31 8 14 15 9 16 17 18 19 20 21 12 22 23 13 24 25 26 27 28 29 1 1 1 1 1 1 1 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 -0.0005 3.5653 -3.5664 7.1326 -7.1323 1.1752 -1.1749 2.3911 -2.3907 4.7411 -4.7409 5.9569 -5.9566 1.1922 1.1919 -1.1924 -1.1926 2.3673 2.3799 -2.3675 -2.3802 4.7573 4.7589 -4.7576 -4.7592 5.9515 5.9685 -5.9513 -5.9684 7.8909 -7.8907 -0.3204 0.3736 0.3731 -0.3198 -0.3196 0.4803 0.4792 -0.426 -0.4273 -0.4266 -0.4262 0.4796 0.48 1.1268 1.1277 1.1268 1.1259 -1.0836 -1.0626 -1.0847 -1.0637 -1.0498 -1.0972 -1.0495 -1.0969 1.1573 1.0901 1.1577 1.0905 0.2888 0.2888 0 -0.0187 0.0187 0.023 -0.023 0.0007 -0.0007 0.0013 -0.0013 0.0032 -0.0032 -0.0195 0.0195 -0.8852 0.8858 -0.8857 0.885 -0.8761 0.8943 0.8763 -0.8945 0.9057 -0.8645 -0.9055 0.8644 0.8407 -0.9285 -0.8406 0.9286 0.0071 -0.0071 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000200800000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.7113 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.525 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12091667 2 18334013891936712345 12815109 37 18410856563934763365 13533116 47 16660631931013738976 14251764 46 18410573989446431434 17834076 25 18410575084663078919 20767249 213 18411138047501421621 23402539 116 17846774122649126869 23521765 1 18341894095129018375 33684 2 18410572881350143819 42788 4 18410575088958169637 4463277 17 18410573989446801700 8209 1 18410573985151457644 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 238.19 19.67 0.76 0.58 0 0.01 0 -0.54 0 0 0 0 0 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 428.654 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 153.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 19 1 13 4 24 35 47 64 70 46 48 59 45 33 6 26 50 39 54 71 40 2 20 38 9 21 27 51 42 15 66 68 30 49 12 16 22 60 17 18 57 43 58 69 52 53 7 31 65 32 44 67 11 25 29 34 10 41 14 23 8 63 62 37 61 56 55 28 3 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 2 -0.56 3 -0.56 30 0.4 31 0.4 4 -0.68 5 -0.68 6 0.28 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 13 0 0 0 0 0 0 0 1 1