6255 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 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 8 8 8 8 8 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 12 14 14 20 15 21 13 38 16 39 17 40 18 41 19 42 21 43 22 44 23 45 13 15 24 19 25 16 26 22 27 17 28 18 29 20 30 21 32 23 31 33 34 35 36 37 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 13 15 24 1 1 13 4 12 19 25 1 1 14 1 2 16 26 1 1 15 3 12 22 27 1 1 16 5 14 17 28 1 1 17 6 18 16 29 2 1 18 7 17 20 30 1 1 19 8 21 13 32 2 1 20 2 18 23 31 1 1 21 3 9 19 33 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -0.1247 -1.6785 3.13 1.5026 -1.3847 -4.1414 -4.4759 4.2965 5.3002 1.6821 -2.064 1.1607 2.0246 -1.0183 1.8068 -2.0402 -3.0825 -3.6762 3.4812 -2.573 3.9923 1.0229 -3.1405 1.066 1.9469 -0.4763 1.8637 -2.5564 -2.6501 -4.3347 -2.0009 3.5753 4.0893 0.973 0.0086 -3.6917 -3.8036 2.0726 -0.8788 -4.7219 -5.2455 5.2143 5.3143 2.5859 -1.4758 -0.3784 0.3057 1.2964 -2.1944 -2.8811 -2.1228 0.7282 -2.1309 0.5107 3.2878 2.985 -0.0593 -1.3204 -0.797 1.0253 -1.824 -1.1885 0.0647 -0.9874 1.0012 0.167 2.3327 2.1795 0.3323 -1.8581 -1.2861 0.7066 -2.2685 -0.9634 -0.2255 1.4057 -0.7572 -0.122 2.7322 2.2108 1.8422 2.7936 -2.982 -2.4879 -1.7531 0.1644 -1.8873 0.4499 3.3916 2.4236 -0.3919 1.2628 -0.2652 1.1603 -0.5439 -0.9927 -1.1004 0.227 0.0765 -1.4875 1.6168 0.1344 0.1584 0.638 -0.731 0.1475 -0.7706 -0.1243 0.4819 0.3868 -0.3801 -0.6763 1.1735 1.1584 -0.7946 1.4483 -1.7807 1.0074 -1.7534 0.7046 -0.4559 1.5506 -1.433 0.3419 -1.0607 2.0574 0.5575 1.1835 -1.2756 -1.679 -1.286 0.4363 1.0462 -1.1441 2.1504 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000186F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.6153 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.71 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107183 9 17765154969274617786 12553582 1 18042406824986597010 12788726 201 18059586788855127793 13140716 1 18194131942995530161 13583140 156 17749115452862838283 14790565 3 18116169916642726308 15420108 30 17477483106295976153 15442244 35 18410577245358669944 16752209 62 18059283293290952931 17492 89 18338518646009225334 18335252 114 18189036622426277293 192875 21 18339079422729644380 200 152 18340762732372175415 21634736 98 18266180711155271990 23184049 59 18191316987075365328 23402539 116 18273491286853959719 23557571 272 17131843031774810753 23559900 14 18201992265997474416 23598291 2 18410013204383685938 2748010 2 16175942689215170235 34934 24 18260543407813181370 474 4 18114184163564954784 5104073 3 18408602556735041066 6992083 37 18337399218675418537 7471813 234 18128525153602592797 74978 22 18334298716049202983 7832392 63 18337118882118015104 84936 182 18051696843231926368 9709674 26 18410298046404221438 9981440 41 17470729278829171312 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.77 8.59 3.2 1.15 3.26 1.01 0.09 -0.77 -0.78 -0.68 -0.12 -0.65 0.51 -2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 836.165 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 60 81 78 33 41 71 93 7 75 29 59 72 69 12 37 58 2 91 67 20 24 47 49 90 65 51 9 89 16 85 55 83 53 42 52 23 25 80 57 6 11 70 18 82 31 19 30 66 87 63 54 32 36 64 34 35 15 68 62 77 45 40 27 28 43 74 88 5 8 44 21 76 86 56 84 46 26 3 94 73 61 22 17 50 38 79 13 48 14 10 39 92 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.56 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 14 16 17 18 20 rings 6 3 12 13 15 19 21 rings 23 10 10 0 0 0 0 0 1 1