4727493 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 7 7 7 7 7 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 2 2 2 3 3 4 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 17 17 17 18 18 18 9 16 32 4 16 17 5 16 5 7 12 13 19 10 11 9 14 15 20 21 14 22 15 23 24 25 26 27 28 29 30 31 18 33 34 35 36 37 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 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 29 30 31 32 33 34 35 36 37 -1.5424 -3.7429 -3.5684 -5.0032 -4.8902 4.9309 3.5126 0.8595 -0.5585 2.823 2.8758 5.1171 5.8941 1.4965 1.5492 -2.8861 -3.4729 -3.394 5.2455 -0.709 -0.7434 3.3038 3.3935 4.9009 6.1483 4.4541 5.79 6.9331 5.7089 0.9694 1.0635 -1.1672 -4.278 -2.5455 -2.5874 -3.2033 -4.3295 0.2473 -0.5493 1.5315 -0.1035 1.1696 -0.3888 0.0392 0.8409 1.2699 0.6095 -0.1299 -1.9045 0.3836 1.0103 0.2709 0.4543 -1.9135 -2.8374 -0.1723 1.615 2.1501 0.7483 -0.5721 -2.2096 -2.198 -2.4703 1.4644 0.1132 0.1696 1.4513 0.1316 -0.672 -2.2378 -1.9449 -2.5363 -3.8655 -2.8255 -0.0123 -0.2834 0.302 -0.1868 0.1719 -0.3652 -0.195 0.1237 0.2942 -1.265 1.0344 -0.1622 0.5561 -1.1056 1.1937 0.0163 -0.6601 0.5432 -1.3954 1.3258 -0.3361 -2.2296 1.8811 0.8674 -0.3871 -0.8261 0.409 0.3383 1.6142 -1.9476 2.156 -0.231 -1.3296 -1.24 1.2199 0.2207 1.1125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004822C500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.2659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18409450314686725675 11045977 3 17846775235124654360 11287383 113 18272367599066615384 11405975 8 18273218629202833097 11796584 16 18272373031957755566 12236239 1 18114183020850751584 12507557 5 12391509785163609379 12555020 224 18410002244265424519 12596602 18 12823286897083574182 12616971 3 17458348550203161004 12916748 109 9151168779138413972 13167823 11 18334296487019088166 14252887 29 15482398577718797244 14386348 63 17418097623964191773 15209294 21 11240007749656731826 15537594 2 17676485029977320339 15788980 27 18334299764131869488 17834072 33 18335704974816382804 18186145 218 16009030630623282984 18915474 69 18260550073233114286 200 152 17385723582337799212 20279233 1 16988567909353098613 20645477 70 16878235207730235480 20681677 155 18408603639193159313 220451 1 18410583864135381660 221490 88 18265057022903327200 22485316 2 18341894086903139104 23402539 116 17385721391893746924 23402655 69 16877933910936258445 23557571 272 17988083292479332456 23559900 14 18342730853606331168 26918003 58 16988561303513964673 29717793 49 18261110755349001021 3004659 81 18337675218344455630 351380 3 17967250883978986226 4214541 1 18412262830996640929 4340502 62 18202272603630875250 465052 167 17274823537347178750 4921388 177 17386013922332789563 5104073 3 18201159943963423113 559249 180 18410290273019252695 633830 44 16588029038583738029 67856867 119 18263364857835473116 7062679 117 18409731789699716454 7495541 125 17989202685900624680 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 345.53 13.06 1.95 1 1.36 1.55 0.03 3.38 0 -2.01 -0.05 0.64 -0.06 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 712.769 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 197.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 35 62 68 58 17 54 26 69 25 65 50 70 60 56 40 16 61 28 39 15 8 55 63 53 9 47 66 48 27 31 44 23 57 34 72 12 59 4 7 1 21 30 11 32 49 18 29 20 46 33 71 24 64 42 36 43 38 3 41 10 22 5 67 51 19 52 13 6 14 45 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.85 10 -0.15 11 -0.15 14 -0.15 15 -0.15 16 0.27 17 0.26 2 0.31 22 0.15 23 0.15 3 -0.34 30 0.15 31 0.15 32 0.4 4 -0.42 6 0.14 7 -0.14 8 -0.14 9 0.51 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 5 1 1 donor 3 6 12 13 hydrophobe 4 1 2 3 16 cation 5 2 3 4 5 16 rings 6 7 8 10 11 14 15 rings 18 0 0 0 0 0 0 0 1 3