16362 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 53 54 55 56 57 58 59 60 61 62 63 9 9 8 7 7 7 6 6 6 6 6 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 16 10 11 12 7 14 16 16 18 51 8 9 35 10 36 37 11 38 39 40 41 42 43 13 44 45 15 46 47 18 19 17 48 49 20 21 50 22 23 52 25 27 26 28 24 53 24 54 55 29 56 30 57 31 58 32 59 33 60 34 61 33 62 34 63 1 1 2 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 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -3.0087 -6.3681 2.7708 0.5967 4.1091 4.9856 3.2093 1.959 2.8186 0.952 1.784 -0.4038 -1.6513 5.4164 -2.2662 3.811 -3.5938 5.9489 6.149 -3.4352 -4.3471 7.2278 7.4513 7.9847 -3.5654 -5.722 -3.1662 -3.6262 -3.4201 -6.4104 -3.0207 -4.3146 -3.1476 -5.7068 3.7095 2.2377 1.4687 2.4049 3.7087 1.3626 0.0948 1.4967 2.2403 -0.6882 -0.0089 -1.4558 -2.3855 -2.4437 -1.5417 -4.2422 5.1138 5.7575 7.6359 8.0646 9.0002 -3.7826 -6.2776 -3.0335 -2.5446 -3.5202 -7.4943 -2.8028 -3.7673 4.72 -3.9019 -2.1518 -0.1759 -0.5254 -1.6485 -0.0619 0.5665 -1.1991 0.9698 -0.7368 0.2142 0.7643 -0.0638 -0.2807 -1.523 0.1997 -0.7585 0.8899 1.4251 -0.9137 -0.5389 1.1307 0.424 2.6775 -0.8515 1.2423 -1.9434 3.7994 -1.8694 2.364 -2.9613 3.6427 -2.9243 0.7089 1.4485 -0.1258 -2.0499 -1.575 1.7923 1.362 -1.6032 -0.0017 -0.6565 0.9715 1.7193 0.9926 -1.2054 -0.5108 0.4852 -2.2762 1.4426 -1.0823 1.8741 0.6339 2.8114 -0.0335 0.2689 -2.0028 4.795 -1.8408 2.243 -3.781 -2.284 -1.6544 -1.1571 2.2855 -0.0533 -1.8157 0.9733 0.3583 1.9175 1.4368 2.945 3.2788 2.5877 -0.2558 1.6454 -1.0205 1.0042 -1.3402 0.4196 0.1129 0.2824 -1.8019 -0.0307 -1.1293 0.6747 0.2199 -1.2272 -0.2824 -0.1414 -0.44 -2.0435 -0.9425 -1.5005 -1.0214 1.5705 -0.2319 -0.3371 1.3626 2.4372 2.0373 0.8831 3.5531 3.6211 3.8827 3.9683 2.0959 3.372 2.2105 0.8561 1.8476 -2.5998 1.2645 -2.6458 0.4723 -1.4554 1.73 0.6682 -1.6843 -0.2598 0.2807 -0.5019 -3.1006 -1.3985 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003FEA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.9189 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.699 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17131846361334106449 10794284 68 18113908114208755025 10928967 22 14907891627270476556 11377469 6 15985115114885119250 11434127 23 18333169461815477502 11477941 20 18260827128894686669 11505856 67 17824250519971090501 11607047 141 17907583876914932483 117089 54 17770500043438397503 12013929 27 18130518491534093182 12107698 1 18187362164125481604 12633257 1 12607401109185074955 12728209 76 18410572916722881436 12788726 201 18041265609584774195 13103583 49 12319731471104987696 13540713 5 17387393663328046025 13636023 20 18410009906465708848 13673619 4 17988362680312511787 13690498 29 18413387648624232147 13947930 73 16701183147916789815 14118638 360 17967812721878970754 14556957 393 17458888380690421791 14910302 57 18201993335813700123 15264996 154 16472881863280202671 15274700 21 18060135470769014495 15975801 100 18409156706126879703 16708801 149 17313399915624887796 16991981 162 18119241771204087305 21033650 10 18336268955076425409 21223535 225 16951974934326300790 21599406 157 18201163157316307006 22122407 14 12251909213021531390 22393880 68 18412822456718975464 23516275 100 17898567842053530716 249057 25 17458889462842839600 25269216 80 18409168831467857003 2838139 119 17821734914659695936 3388396 114 17168133542388371773 3610482 184 17677061117950889069 437795 51 16701736168343542258 439807 62 17632304479346093026 44249763 50 18336254661763529580 46194498 28 18271518810106975400 497634 4 18060145336192556473 6058803 2 17316455342294317329 6371009 1 16732988643574785052 6608658 132 17894625946505352285 999808 66 16558758931146002731 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 664.34 20.04 3.99 2.69 27.08 2.55 1.63 -7.39 -11.63 -10.09 -3.38 0.27 0.33 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1448.23 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 18 67 38 66 29 35 3 39 55 59 64 79 21 13 27 48 77 75 44 87 51 15 47 1 83 70 31 86 88 68 82 65 49 30 40 5 71 24 69 50 14 45 73 54 72 16 85 84 28 33 22 80 42 60 11 17 61 57 26 62 8 46 76 78 6 43 23 52 19 56 58 53 9 25 20 34 74 41 81 37 63 32 7 36 10 12 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.19 10 0.27 11 0.27 12 0.27 14 0.12 16 0.69 17 0.29 18 0.12 19 -0.15 2 -0.19 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 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 0.19 34 0.19 4 -0.81 5 -0.48 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.15 7 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 4 cation 1 6 donor 5 5 6 14 16 18 rings 6 14 18 19 22 23 24 rings 6 20 25 27 29 31 33 rings 6 21 26 28 30 32 34 rings 6 4 7 8 9 10 11 rings 34 0 0 0 0 0 0 0 1 2