53316380 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 8 8 8 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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 21 21 21 5 9 10 20 10 6 23 24 6 8 10 7 22 9 11 13 14 12 15 25 16 26 17 27 18 28 16 29 30 19 31 19 32 33 21 34 35 36 37 38 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 5 1 6 8 10 1 1 6 4 7 5 22 2 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 -0.8531 2.1286 0.9259 -0.4938 0.1392 -0.6043 -1.9973 0.9 -2.0622 1.089 -3.1353 -3.2496 1.5514 0.9423 -4.3461 -4.4032 2.2452 1.6359 2.2873 3.1102 4.1899 -0.3337 0.4742 -1.036 -3.0954 -3.2889 1.5832 0.4535 -5.2536 -5.3537 2.7619 1.6716 2.8301 2.6353 3.5494 4.9591 4.6608 3.7621 0.1761 1.5039 1.8742 2.179 0.2898 0.7522 0.376 -1.0235 0.09 1.3144 0.3238 -0.2429 -1.2801 -1.964 -0.0209 -0.3001 -2.4772 -3.1611 -3.4177 2.4565 2.5517 0.1973 2.4043 2.4006 0.5501 -0.46 -0.5567 -1.7867 -0.0684 -0.5629 -2.6727 -3.8923 -4.3484 3.4348 2.1322 3.2728 1.5758 2.8571 -1.3004 0.0549 -1.8824 1.3577 -0.2341 1.0638 0.6914 -0.0395 -0.6616 -0.8067 1.4792 -1.285 1.1669 -1.0686 0.8732 -0.5017 1.3443 -0.8914 0.315 -0.366 0.6909 1.9645 1.5846 2.1922 2.5393 -2.3466 1.9755 -2.0222 1.4691 -0.9578 2.2794 -1.6937 0.4518 -0.4995 -1.316 0.401 0.8491 1.6515 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D8B1C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.4488 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 15433924369598053984 11578080 2 17605562037349906268 121448 382 17912362327344092767 12363563 72 17899415294533737051 12553582 1 18122635946260718671 12592029 89 18187638158839895376 12707595 3 18044098960280778627 12788726 201 16891167383785393746 12839892 36 17972317579652268803 13083527 12 18338219475808706250 13140716 1 18338517555598611650 133893 2 17969527938612042800 13681431 1 18189060797926241150 14181834 199 18335699420927641087 15309172 13 18189616231713735756 16945 1 18041001786185269013 17138139 8 17409899837341181727 1813 80 18124886646261979102 18915476 22 18262502737280586653 19784866 34 18270682103043209001 20197701 30 18194114342530748176 20361792 2 18045508512696757855 204376 136 18192151714122524940 20645477 70 18334846200553495839 20671657 53 17969504797264981091 21054139 6 18053936540265329719 21421861 104 18270413680556214937 21524375 3 18196373838746713732 21731516 1 18046636598631210243 22112679 90 17561076991122786885 23419403 2 17533750772819023958 23557571 272 17472691430675554094 23559900 14 18197776600845836723 298252 57 16987730171476199540 394222 165 18201446899397426779 404807 78 17179372978736483383 4340502 62 18265346165093103963 59755656 520 18196087966261711708 633830 44 18129117764642747940 7364860 26 18411987935767208070 81228 2 17329704323795454640 81539 233 18260831548283645468 84936 31 18408603664651804502 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 409.58 6.49 3.48 1.53 4.92 1.5 -0.03 -1.56 0.97 -5.89 0.04 0.32 -0.06 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 895.546 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 221.2 Conformer RMSD 7 2011.06.29 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 8 11 7 2 10 4 5 9 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.36 10 0.66 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 0.28 23 0.36 24 0.36 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.99 5 0.48 6 0.41 7 -0.14 8 -0.14 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 1 5 6 7 9 rings 6 7 9 11 12 15 16 rings 6 8 13 14 17 18 19 rings 21 2 2 0 0 0 0 0 1 1