857537 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 48 16 8 8 7 7 7 7 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 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 13 15 20 23 16 9 10 13 6 9 13 16 17 39 9 11 12 25 14 26 27 28 29 30 31 32 33 34 35 36 16 37 38 18 19 21 40 22 41 21 22 42 43 24 44 45 46 47 48 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 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 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 48 -1.5516 7.0376 1.0933 -4.1858 -4.8596 -3.5185 1.578 -6.5893 -5.241 -4.2043 -7.358 -7.467 -3.1731 -3.8773 -0.6931 0.7531 2.9514 3.607 3.6688 5.6975 4.9801 5.0419 7.5391 8.7709 -6.5034 -3.4923 -5.1873 -7.5479 -8.3214 -6.7807 -6.9812 -8.435 -7.6493 -4.5898 -3.9088 -2.8768 -0.7532 -1.1452 1.1289 3.0611 3.2335 5.4565 5.5969 7.7989 6.8085 9.1893 9.5375 8.5298 -0.1086 0.1824 -2.1217 0.5039 -0.9762 -1.1893 -0.6716 0.6343 0.0424 1.6113 0.5573 0.0316 -0.2972 2.9322 -1.4506 -1.469 -0.4564 0.3783 -1.076 -0.0263 0.5934 -0.861 1.4418 1.7948 1.7074 1.4075 1.6606 -0.4829 1.0729 1.0279 0.1255 0.5409 -1.0341 3.1633 3.7475 2.9146 -1.3138 -2.4164 -0.1813 0.8627 -1.7357 1.2278 -1.3461 1.3707 2.2472 2.7523 1.0204 1.8559 -0.7565 -0.0089 -1.329 -0.4307 1.0331 0.784 0.4608 0.2293 0.296 -1.3582 1.571 -0.8948 -0.079 -0.6831 0.1012 -0.3456 0.3423 1.2472 -0.6811 0.1057 1.1289 -0.7993 0.4364 -0.3697 0.0189 -2.1643 -1.8353 1.8585 1.4973 2.3745 -1.8713 -0.9469 -0.7168 0.1151 -1.4127 -0.2384 1.186 -0.1478 1.2315 2.053 -1.4183 1.8704 -1.5978 1.4983 0.2896 -0.0468 -0.2611 -1.4361 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000D15C100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.8631 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 43.178 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260546736280882602 10369192 42 18272369775944946485 106641 1 17313106375261323161 11315181 36 17313104151291417429 12236239 1 16272206371637290483 12596602 18 16805598127492674921 13073987 5 17822853065865105699 13177829 20 16588025731759392416 13668630 136 12607406602727781756 14933364 13 18343302565308379530 15183329 4 15051737486431613478 15188451 53 9511469922868099510 15690457 1 13262681465059300633 15716309 27 12324242771461143418 1577012 14 15985115076230646595 20281389 69 18334293154704591728 21033648 29 18271792523718878232 21150785 3 16559030501732787623 22224240 67 18113616798095542010 29717793 49 13973970930937122400 3663271 9 17167856448763645480 4073 2 18341336659946299615 5104073 3 17897726462306315275 5758199 1 18343866615042837211 59682541 35 18187369861017852593 636775 72 18262235522387544261 9953998 17 17022902384343590506 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 466.1 25.23 1.91 1.21 14.17 0.83 0.1 12.44 2.63 0.09 -0.55 -0.88 0.06 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 945.502 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 275.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 26 54 27 17 2 37 13 48 67 34 3 68 56 45 23 18 36 66 21 31 61 35 7 52 30 32 64 29 53 16 20 55 25 58 43 41 9 24 33 65 63 62 57 69 60 46 47 50 19 42 10 8 38 15 28 4 49 11 59 44 51 6 5 12 39 22 40 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.29 10 0.26 13 0.24 15 0.29 16 0.57 17 0.12 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.28 3 -0.57 39 0.37 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.34 6 -0.34 7 -0.55 8 0.18 9 0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 7 donor 3 4 5 9 cation 3 4 6 13 cation 3 8 11 12 hydrophobe 5 4 5 6 9 13 rings 6 17 18 19 20 21 22 rings 24 0 0 0 0 0 0 0 1 2