18621 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 16 15 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 10 15 3 4 5 6 7 13 14 8 9 11 16 12 17 11 12 18 19 20 21 22 23 24 25 26 27 28 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 -4.6663 2.3154 1.1702 2.2137 3.6947 2.2468 -0.1762 -0.6417 -1.0679 -2.9131 -2.0139 -2.4401 3.195 3.9043 -4.8209 0.018 -0.7036 -2.3601 -3.1256 2.9836 4.1912 3.1566 3.829 3.1716 4.9065 -4.3945 -4.3153 -5.8796 0.0857 0.0979 -0.9696 1.2352 -0.6843 0.606 -0.7263 0.5214 -1.7284 -0.2312 0.7696 -1.4802 2.2569 -1.221 1.4683 1.33 -2.7024 1.7483 -2.2725 2.9237 1.8268 2.8307 -0.4391 -2.0064 -1.655 1.1975 2.3578 1.7037 0.211 0.4626 0.0644 -0.6877 0.1214 1.8752 0.0985 0.5006 -0.2696 0.167 0.5349 -0.2353 -0.7145 -1.1735 -0.9549 0.7929 -0.5838 0.8577 -0.526 -1.554 -0.8431 0.2151 -1.9326 -1.3754 -1.2123 -1.9246 -0.5706 -1.0921 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000048BD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.6304 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18342449361707765723 12670546 56 16805591569773646961 12932764 1 16877931771963481938 14115302 16 18201725058801861450 14252887 29 11386372495578528217 14289901 80 14634863150386962819 15536298 74 18411705421651121980 15775835 57 18261678189274782644 17834072 8 18341615875785160175 18186145 218 17676762158278256879 200 152 16056875810771477355 20279233 1 16487258789482063334 20645477 56 18339921627340960969 20645477 70 17561368374341396358 21119208 17 18411421687236731423 21501925 9 9511455619899386835 21503847 285 17821450161947743924 23402539 116 16845289389607071385 23402655 69 18410016545952547588 23559900 14 18202002131743159178 3286 77 17275101700134152688 474 4 17242176970659504444 4990 188 16702301248268140077 633830 44 18186796998158722303 69090 78 17489581255984945887 7364860 26 18272093859362901864 90127 26 18040442100776303305 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 292.91 8.91 1.85 1.07 3.29 0.38 -0.17 2.17 2.11 -0.67 0.57 -0.58 0.21 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 560.441 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 181.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 52 41 44 51 59 19 58 29 46 8 50 65 37 55 36 2 18 64 21 45 28 25 42 62 63 39 12 10 57 22 31 66 49 23 20 60 54 43 61 7 56 38 48 9 26 11 40 15 3 53 14 34 47 27 4 32 35 16 5 24 30 13 33 17 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.33 10 0.1 11 -0.15 12 -0.15 13 0.28 14 0.28 15 0.23 16 0.15 17 0.15 18 0.15 19 0.15 2 1.51 3 -0.35 4 -0.55 5 -0.55 6 -0.7 7 0.08 8 -0.15 9 -0.15 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 3 1 15 hydrophobe 1 6 acceptor 6 7 8 9 10 11 12 rings 15 0 0 0 0 0 0 0 1 1