750955 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 46 47 8 7 7 7 6 6 6 6 6 6 6 6 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 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 4 12 5 6 10 12 17 17 7 8 9 11 25 26 27 28 29 30 31 32 33 34 35 12 36 37 13 14 15 38 16 39 18 40 18 41 19 42 20 21 22 43 23 44 24 45 24 46 47 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 0.8849 -1.6007 1.1156 2.2546 -0.9592 -3.0545 -1.8692 0.389 -0.7473 -1.1721 -3.7493 0.3238 -4.0817 -4.0478 -4.7255 -4.6915 2.3104 -5.0304 3.5428 4.7466 3.5395 5.9446 4.7374 5.94 -3.4319 -3.4358 -2.0936 -1.3454 -2.7893 1.2488 0.4044 0.5888 -1.6491 -0.5301 0.1068 -1.5663 -1.5127 -3.8654 -3.786 -4.9923 -4.9282 -5.5321 4.7895 2.6192 6.8812 4.7342 6.8727 0.7605 0.9587 -0.2132 0.5137 2.2473 1.0955 3.0533 1.9839 3.0069 0.4513 -0.2206 0.2992 -0.6028 -1.033 -1.8221 -2.2522 -0.0617 -2.6468 -0.4965 -0.3251 -1.0916 -0.7478 -1.5144 -1.3425 1.8193 1.4072 2.5249 3.968 3.4249 2.0466 1.0495 2.7675 3.0647 4.0564 2.7275 0.9931 -0.5843 0.0345 -0.7392 -2.1278 -2.8948 -3.5958 0.134 -1.2389 -0.6141 -1.9773 -1.6716 -2.0942 0.4143 -0.0904 -1.9364 0.6946 0.4598 1.6276 1.3737 -0.6203 -0.887 0.2318 -0.9649 -1.0604 1.3167 -1.2718 1.1052 -0.7315 -0.189 -0.1396 -0.8245 1.1227 -0.2484 1.6988 1.0133 -0.2767 1.4381 2.5627 1.94 1.1617 0.7039 1.9467 2.1176 -1.2413 -0.3702 -1.2317 -1.7553 -1.0057 -1.913 2.3293 -2.2792 1.9482 -0.3536 -1.809 1.6825 -0.7819 2.6814 1.4619 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B756B00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 87.7633 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18128544752071563153 10447042 23 16588021291322682994 11045515 52 17603866684756461108 11370993 144 15697455320854158287 11578080 2 18187909699415664173 11763715 3 18114762438384325164 11796584 16 18333449824627558759 11823591 26 8862952654168192751 1200032 147 10810160216351179567 12166972 35 18040998500725250295 12236239 1 18260269633802522894 12363563 72 18270969045929570547 12422481 6 16917068871269238536 12553582 1 18058186049679956367 12596602 18 18409164394935211512 12633257 1 17203326762215477795 12788726 201 18411708698690225594 12892183 10 18130499714005249750 12895836 83 8502367841049863550 12930653 34 17987238815734701782 13103583 49 18130239228359732707 13544653 18 18411980308132280233 13583140 156 17843946067168191752 13782708 43 17703236101248848454 14251757 17 16008752454518949587 14787075 74 18411982494391719408 14844126 61 18343019965693965275 14848178 5 18186794790224090802 15099037 37 18060421274560913061 15183329 4 15430305928265279035 15188451 53 18336254687427442034 15880784 105 17968376741785391080 17138139 8 18041834133710173986 17349148 13 18187092749453925890 17857418 61 17967247585829490994 18927931 339 18272938197860814943 200 152 17676490523134892492 20645477 70 16009043790977707772 21033648 29 16414335777225362728 21304303 282 17905593416427418101 21344244 78 16772689878587886835 21424621 283 17556023481501517921 21728266 224 18335980887235172219 21756936 100 11743828179802546830 22393880 68 15141239992148720587 2303208 19 17203335468810350558 23402539 116 18410576171448164447 23557571 272 17702393861586514348 23559900 14 18042116738816436789 2838139 119 10015584986853360258 376196 1 16264899884516055449 392239 28 18273496775537522642 4015057 19 15719687514787545116 4098825 35 16877943850234314895 439807 62 17677619825400366555 46194498 28 14130212661818456551 463206 1 18263365953020595691 5104073 3 18201723976454649689 5283173 99 11675175782119262862 57527295 17 14923932453916085625 5924683 9 18262515884143993192 633830 44 12679453184738783100 7495541 125 18131347519053441048 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 473.1 13.04 2.92 1.72 8.96 1.6 -0.11 -12.44 2.08 -3.56 1.03 0.33 0.13 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1021.66 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 261.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 6 1 3 5 4 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.02 10 0.45 11 -0.14 12 0.3 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.46 18 -0.15 19 0.05 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 38 0.15 39 0.15 4 -0.41 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.27 6 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 cation 3 3 4 17 cation 4 5 7 8 9 hydrophobe 5 1 3 4 12 17 rings 6 11 13 14 15 16 18 rings 6 19 20 21 22 23 24 rings 24 0 0 0 0 0 0 0 1 1