207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 9 21 9 10 7 18 19 6 7 11 12 8 13 14 9 15 10 16 17 20 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 4 5 9 15 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 2.0535 2.2495 -3.1943 1.6695 0.2133 -0.933 1.6004 -2.2762 1.9991 -3.3817 -0.018 0.2477 -1.0127 -0.705 2.3504 -2.2284 -2.5497 1.4207 2.6297 -4.3902 2.3105 1.131 1.2518 0.9807 -1.3894 -1.0831 -0.3248 -0.8654 -0.533 0.6 0.2324 -2.1563 -0.7776 -0.6473 0.7479 -1.3971 -0.1972 -1.5932 -2.3779 -1.338 0.0908 2.0774 1.3324 -0.9234 -0.8976 -1.2604 0.7284 0.0405 0.1037 0.7368 0.0823 0.0571 0.73 1.7822 -1.005 0.0201 0.7016 1.7779 0.7283 -1.2596 -1.5987 0.4809 1.3162 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000CF00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.4679 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17022914462392948395 12897270 3 17775570870262036635 12932741 1 18336559247890253099 12932764 1 18187654565878879155 14390081 3 18114180818038593187 19973954 147 18260552186599792277 21028194 46 18339926038119282834 230 275 18260543411738818657 23552423 10 14405198248071943103 3248919 1 17917992746286507739 8030462 33 16917074334641667035 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 183.21 5.08 1.35 1.11 3.99 0.05 0.01 1.67 0.48 -0.56 0.14 -0.48 0.03 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 341.823 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 113.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 81 80 39 71 62 45 87 84 89 88 1 65 19 61 68 73 55 25 60 82 76 56 69 21 75 51 79 67 17 57 53 59 36 72 78 30 31 85 23 40 83 63 26 70 64 42 34 15 86 49 74 41 24 27 5 12 48 77 37 14 54 20 28 4 6 38 52 35 32 44 16 13 3 46 66 22 18 9 33 7 43 58 10 50 29 11 47 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.65 10 0.45 18 0.36 19 0.36 2 -0.57 20 0.06 21 0.5 3 -0.57 4 -0.99 7 0.33 8 0.06 9 0.66 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 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 1 2 9 anion 10 1 0 1 0 0 0 0 1 2