5962 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 24 10 8 20 21 9 22 23 6 7 11 12 8 13 14 9 15 16 10 17 18 19 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 3 6 10 17 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 -2.7908 -3.5637 -1.5026 4.8579 1.1674 -0.1555 2.4066 -1.4135 3.6883 -2.6942 1.2003 1.2016 -0.2045 -0.1479 2.3982 2.3689 -1.3829 3.7077 3.7326 -1.5674 -2.3525 4.8417 5.7014 -3.6273 -1.6235 0.2615 1.769 -0.3942 0.3292 -0.2958 -0.3826 0.3533 0.3006 -0.3175 1.3818 0.3162 -0.262 -1.3614 -1.4306 -0.3832 0.2891 1.3445 0.297 1.8676 2.175 -0.3724 0.1029 -2.0269 -0.3318 0.6609 -0.0718 0.2918 -0.3051 0.1586 0.2435 -0.4323 -0.2331 0.0195 0.0009 -1.4017 1.2554 -0.1051 -0.081 1.3401 -1.5263 0.0985 -1.3275 0.9405 -0.4609 1.3106 0.0088 -0.016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000174A00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.9369 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 11527947859386917362 12932764 1 17488728022213747326 14325111 11 18335981987216207414 18342897 69 18409724058515912674 190213 19 13326856642999686966 20645464 45 17132120147433185679 20828058 44 18344145899691559430 21293036 1 14418135127601398720 22485316 2 18411696582597877162 23380061 127 18409162186852672052 23402539 116 18408595968128373974 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 184.09 7.75 1.15 0.68 6.62 0.13 0 -1.2 0.77 -0.91 -0.08 -0.09 0 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 337.151 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 116.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 69 67 30 93 65 90 29 18 59 77 40 22 32 56 35 85 66 8 73 75 7 61 64 72 70 89 62 55 37 79 46 68 50 92 44 63 88 5 76 52 16 17 71 19 80 25 54 34 41 53 12 74 84 1 6 23 45 39 82 83 47 3 13 42 4 49 86 26 9 87 58 81 60 21 31 78 33 38 48 20 36 24 51 15 27 91 57 11 28 43 10 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.65 10 0.66 2 -0.57 20 0.36 21 0.36 22 0.36 23 0.36 24 0.5 3 -0.99 4 -0.99 8 0.33 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 3 1 2 10 anion 10 1 1 0 0 0 0 0 1 1