29307 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 16 15 8 8 8 8 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 2 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 12 13 7 8 10 9 11 14 15 11 21 18 22 23 19 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 2.6455 2.7246 1.7703 2.3559 4.1733 -1.5075 -0.1445 -1.7081 -3.0761 0.4191 -0.5025 2.9949 4.7203 -3.3922 -4.1063 -4.7224 -5.4365 2.4744 6.0621 -5.7445 -0.323 4.0766 2.7796 4.0402 4.8444 -2.6184 -3.9071 2.9478 1.3897 2.6679 6.5133 6.7469 5.9527 -4.9627 -6.2329 -6.7802 0.571 0.2128 -0.9731 1.4406 -0.2446 -1.8389 -2.1075 -0.5983 -0.1781 -1.0127 -0.029 2.6957 -1.4984 1.0843 -1.0257 1.4941 -0.6157 3.6517 -1.6723 0.6442 0.9487 2.5666 3.097 -2.2991 -1.5365 1.7695 -2.0146 4.6329 3.7719 3.2615 -2.6323 -0.8679 -1.6226 2.475 -1.2771 0.9633 -2.4381 -0.5234 0.0365 0.4783 0.0616 0.6012 0.6327 0.0875 -0.0066 0.1347 -0.2266 0.318 -0.3109 -0.5207 0.4151 -0.6117 0.3239 1.3701 0.368 -0.1894 -0.6486 0.423 -0.6762 -0.0049 -1.3971 -0.8579 0.8208 1.2753 1.279 2.3748 0.102 0.08 1.4564 -1.0114 0.6526 -0.2603 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000727B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.8138 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 12973607746119330933 10763959 59 16877656834185414119 11089746 13 18412537692071615877 11405975 8 18342459282918949043 12166972 35 18261397728221564284 12403259 415 18114173138500236605 12516196 113 18342737391506410706 12549972 3 18115597087715021472 12596602 18 14851900170241960125 12616971 3 17917991702714644717 13081056 2 18409448111536768657 14251764 18 18040434387294724838 14466204 15 18266454313493956368 15196674 1 18408323315304788773 15295992 7 18336550503009492218 17844677 252 18272377481749323185 17980427 23 16701435980078206588 18006028 8 18342174415846489198 18186145 218 18200887248279575401 18335252 114 18269263574630631205 192875 21 17989491809823725496 19433438 28 18187367644978179891 20369508 70 18342461448062208694 20832881 197 18336827503173722826 21033648 29 17822838845212934973 21033650 10 14188479055676180882 21279426 13 18264767649756046444 212847 35 18333455348039592236 21315763 129 18342455933261176365 21452121 103 18340479075615557536 21503847 285 16443353086998581612 21521721 280 11242550907895064886 21524375 3 18261115153738669315 21709351 56 18343292665688616815 22224240 67 11098150989067084726 23227448 37 18198621232345660789 23402539 116 18411976949420486199 23558518 356 17898851524521247578 23559900 14 18342172280408966818 3004659 81 18114187389882427310 3286 77 18410294709520029076 345986 75 17826212014307371034 34797466 226 17774730861349608437 350125 39 18187365389603664316 351380 180 18412824689896259957 3545911 37 18113901525169162463 495365 180 17846215630834965328 5104073 3 18337396045121790547 59755656 215 18188208684931432775 633830 44 18342167891284537189 7808743 9 17827647172754463636 8509985 295 18410571778187179096 9981440 41 17621868113071039392 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 390.83 13.11 2.74 1.2 4.51 2.52 0.73 -1.63 0.04 -3.28 -1.32 -1.13 0.54 1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 782.437 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 50 26 51 15 52 4 46 28 53 3 7 23 65 47 2 56 12 30 31 11 61 33 69 71 24 38 60 10 16 62 27 64 58 34 75 9 70 20 49 29 25 22 18 21 55 32 59 8 57 72 39 13 35 67 63 41 74 19 36 66 14 48 68 43 77 37 17 54 6 45 42 76 40 44 73 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.68 10 0.35 11 -0.15 12 0.28 13 0.28 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 1.49 20 -0.15 21 0.15 26 0.15 27 0.15 3 -0.33 34 0.15 35 0.15 36 0.15 4 -0.55 5 -0.55 6 -0.02 7 -0.41 8 0.09 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 2 5 6 7 8 10 11 rings 6 9 14 15 16 17 20 rings 20 0 0 0 0 0 0 0 1 1