16576 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 49 50 51 52 8 7 6 6 6 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 11 3 4 10 5 7 26 6 8 27 6 28 29 30 31 9 32 33 9 34 35 36 37 38 39 12 13 40 14 18 15 19 16 20 17 21 17 41 42 43 44 22 45 23 46 24 47 25 48 24 49 25 50 51 52 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 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 3 2 5 7 26 3 1 4 2 6 8 27 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 -0.2448 -4.2412 -3.7208 -3.9068 -4.1224 -4.2462 -2.1908 -2.3958 -1.5501 -5.6723 0.737 1.8206 1.2026 2.9092 1.8664 3.2454 2.1896 1.6793 0.9478 3.829 2.2581 2.5938 1.3422 3.6744 1.9958 -4.1146 -4.4523 -3.398 -5.0927 -5.2758 -3.589 -1.7481 -1.9456 -2.1874 -2.0794 -1.504 -6.2913 -5.8702 -6.0121 0.2742 4.1439 3.5264 1.2809 2.5766 0.8375 0.4329 4.6877 2.778 2.4586 1.1368 4.3961 2.3044 0.3926 0.9955 1.147 -0.405 -0.1516 -1.1825 1.2813 -0.4303 0.0656 1.2718 0.1503 1.2055 -1.2905 1.1681 -1.8488 0.0506 -1.0009 2.3331 -2.0987 2.2426 -3.1962 3.3847 -3.4363 3.3378 -3.9855 2.0337 -0.7839 -0.4618 -0.0366 -1.5579 -2.0434 1.4211 2.1928 0.1844 -1.4465 -0.7625 0.641 2.3178 1.1343 0.3183 -0.4537 0.5155 -0.5447 -1.6398 2.4021 -1.6927 2.2261 -3.639 4.2347 -4.0484 4.1486 -5.0266 0.5809 0.6754 -0.6966 0.9968 -1.4045 -0.2797 -0.5666 1.3009 0.1196 0.7715 -0.4291 -0.3183 -0.4332 0.578 0.6723 1.5449 1.8717 -1.1602 -1.5541 0.5682 0.6397 -1.1437 -1.5763 -0.2787 -0.4787 -1.2059 1.8683 -2.1647 -1.9022 -0.241 -0.4399 -1.5603 -0.0044 2.1873 1.5683 -0.5993 0.1252 0.5129 1.8039 -1.4122 1.1629 2.5001 2.2787 2.6763 -1.8472 -2.4217 1.2375 1.4858 -1.8055 -2.4497 -0.2589 -0.4936 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000040C000000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.3646 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.462 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 17986950757713031613 11421498 54 17988657301735742497 11578080 2 16154812537035798606 12422481 6 17980727530009563610 12633257 1 17749658662439815568 12707595 3 18118131268622722719 12788726 201 17109887743057665858 13224815 77 18409728482691098957 133893 2 18127716875333547258 13583140 156 17531787117823549415 13681431 1 18196947569273626782 14955137 171 18337945711121023514 15238133 3 8068933795235116655 15849732 13 18336536193254530912 16752209 62 17767674323965276118 17138139 8 17339812559634592511 17492 89 18410572847729546403 17818456 19 17485935125451746809 1813 80 17910123412332614486 18681886 176 18339634663781389096 19377110 9 18342178925429989203 20197701 30 18268144439112377184 20739085 24 18268979917699867938 21033648 144 17969491783424715549 21033648 29 15502914412209981453 21421861 104 18268440048520829201 21524375 3 18120095236860457508 21756936 100 17246682860064015716 21859007 373 17096913682703087893 21860390 5 18261104149963476054 2255824 54 18342463603677271254 23419403 2 17315324009179933342 23559900 14 18339082579794318407 23929065 36 17046531130429162848 3060560 45 18410292523824540068 3610482 184 16812096512798754156 38695281 34 18339645641638208212 394222 165 18189331432674938280 474 4 18408885178362452433 484985 159 14645220322409108600 5104073 3 18114473288622647665 59755656 520 18123468538872331788 6287921 2 18343019947991869391 633830 44 18271815673587601772 6669772 16 18269003132377346548 7364860 26 18411422774011007432 81228 2 17259626941762204016 8272917 22 18410013221373469313 9709674 26 18261393326101684075 9841814 1 18042407923975725619 9981440 41 18265899244657590145 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 503.64 8.98 4.35 1.53 12.83 1.95 0.05 -4.95 1.68 -6.4 -1.71 -0.29 0.43 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1103.899 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 271.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 4 9 3 10 1 5 7 2 6 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.56 10 0.27 11 0.57 12 -0.14 13 -0.14 14 -0.14 15 -0.14 16 0.14 17 0.14 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 0.27 4 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 6 12 14 18 20 22 24 rings 6 13 15 19 21 23 25 rings 7 11 12 13 14 15 16 17 rings 8 2 3 4 5 6 7 8 9 rings 25 2 0 2 0 0 0 0 1 1