103544 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 32 7 6 6 6 6 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 2 4 17 3 5 14 6 15 16 7 18 19 20 21 22 8 9 10 23 24 11 25 12 26 27 28 29 13 30 13 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 3 5 14 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 22 23 24 25 26 27 28 29 30 31 32 2.1992 0.8887 -0.2205 3.2651 0.8237 -1.6155 4.6259 -2.2285 -2.2574 5.7593 -3.5174 -3.5463 -4.1763 0.773 -0.0984 -0.1178 2.259 3.2817 3.1599 -0.1652 1.0485 1.492 4.6912 4.7546 -1.7225 -1.7807 5.7505 5.6798 6.725 -4.0077 -4.0601 -5.1799 0.235 0.0425 0.3294 0.0305 -1.3823 0.1975 0.2349 1.3058 -1.0293 0.0474 1.184 -1.1511 -0.0444 0.7469 1.3431 -0.3415 1.1772 -0.99 0.723 -1.6134 -2.1283 -1.5433 1.2441 -0.4735 2.2658 -1.8963 -0.9635 0.7633 0.2019 2.0455 -2.1071 -0.1391 0.6181 -0.0099 1.0185 -0.3485 -0.5601 0.456 0.3122 -0.1065 0.5129 -0.6846 -0.6258 -0.0065 -0.5758 -0.8446 1.4251 1.883 1.0035 -0.7402 -1.1926 -0.9649 0.2107 -1.4114 0.7369 1.1397 -0.1521 0.961 -1.1047 -1.5089 -0.1931 -1.0696 0.0339 -0.9799 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001947800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.9103 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 17821444642883159069 10680689 15 18334863830729237338 13690532 89 17918277545820755586 14123238 8 14261351362698452120 14251718 22 18409732893828058460 15048467 5 15647055975990939740 17834072 33 17894632586851553638 17834076 25 16298105389219313608 17870717 6 18342186552448069982 19489759 90 18260545624016241216 200 152 17060618893066923761 20201158 50 18272367568790698043 20279233 1 18272938214856060998 20300324 65 18260830410159685309 20645477 56 18334575694802024037 20645477 70 18059580123071243806 20871999 31 18335689543299334965 21061003 4 17632016446349460449 23402539 116 18113893871020385519 23402655 69 18271237210581338237 23557571 272 18411142411404849197 23559900 14 18412538843007040544 265663 24 18113333111674442890 449060 50 13912325677090089720 573450 72 18040984125358642208 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 262.55 10.44 1.21 0.89 12.68 0.1 -0.04 -0.71 2.39 -1.09 0.11 0.03 -0.02 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 518.64 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 157.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 47 52 42 35 31 12 38 50 37 58 13 51 27 14 1 28 54 10 20 63 32 3 40 25 23 8 60 6 56 4 48 5 19 33 18 53 7 46 43 64 11 16 30 39 26 15 34 45 9 29 44 24 17 36 41 59 22 49 62 61 57 21 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.9 11 -0.15 12 -0.15 13 -0.15 17 0.36 2 0.27 25 0.15 26 0.15 3 0.14 30 0.15 31 0.15 32 0.15 4 0.27 6 -0.14 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 4 1 1 cation 1 1 donor 1 10 hydrophobe 6 6 8 9 11 12 13 rings 13 1 0 1 0 0 0 0 1 1