9566157 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 8 8 8 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 2 -1 5 1 1 1 2 3 4 4 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 8 12 5 5 6 18 31 14 17 8 10 11 9 13 24 15 25 16 26 13 17 27 15 16 28 29 30 19 20 21 32 22 33 23 34 23 35 36 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 -1 4 17 12 30 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 0.1515 6.6951 5.1761 -3.9462 5.4966 -2.5994 2.4581 1.4173 1.417 3.7974 2.1253 -0.6738 0.0558 4.4715 4.8041 3.1319 -2.0773 -4.6323 -6.0305 -3.9225 -6.7121 -4.6044 -5.9992 2.276 4.0884 1.0936 -0.3397 5.8368 2.8359 -2.7305 -4.4892 -6.5989 -2.8359 -7.7981 -4.0496 -6.53 -1.3585 1.6952 3.2799 -0.9668 2.0667 -1.0007 -0.8469 -1.8453 -3.216 -1.236 0.5078 -2.4378 -3.6039 1.0843 -0.2705 1.4733 -2.2025 0.2576 0.2818 1.4625 1.4988 2.6794 2.6975 -3.8719 -2.2831 0.8503 -4.6097 -0.6102 2.5193 -3.0948 -1.8229 -0.645 1.487 1.5131 3.6132 3.645 0.0004 0.0002 -0.0007 0.0008 0 0.0008 0.0003 -0.0005 -0.0014 0.0003 0.0002 0.0001 -0.0009 -0.0001 0.0002 -0.0001 0.0011 0.0006 -0.0006 0.0012 -0.0014 0.0004 -0.0009 -0.0021 0.0002 0.0001 -0.0013 0.0003 -0.0002 0.0013 0.0004 -0.001 0.0021 -0.0024 0.0009 -0.0015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091F7CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.5083 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410575084875374703 100830 2 17270337379456469617 10411042 1 17617940232261916674 10595046 47 18341608188727513095 12107183 9 18335126571855792378 12293681 160 17918278666227225482 12769317 202 18341603764325466931 13402501 40 18408885109991336565 13785724 45 17905320724711893602 13885169 86 18409737291426787221 13944108 23 18126287432750141745 14223995 32 18342446085007201520 14251764 30 9583522009766463193 14251764 75 18199196105281731441 14257110 125 18410292523455281335 14429114 114 18340202973891334537 14790565 3 18409731798253046180 14849402 71 18191024499966687786 14931854 50 18060138704747603473 15142526 21 18259985955481716195 15198563 99 17840017778537709431 15320467 1 18410575097828672961 15519825 34 16371304345479004177 17810953 82 18408045091538992292 18608769 82 18339645654971899643 19438510 23 18187644725649537474 19611394 137 17969518172347081539 20058555 10 18409166576568231269 20715895 44 18411981360604710402 21033648 144 18187074053851794079 21033648 29 18269267018935699608 21279426 13 18271255967083237222 21304253 335 18261116300578924734 21315764 268 18044934576490832431 21421861 104 17823117009576761346 23559900 14 17979071588315691659 245318 6 17896057579433019373 270888 7 18410572898572236995 2748736 6 18410844473728847953 2838139 119 18411133619659457319 3246875 12 18409169935554091963 335352 9 18411139100671067734 34797466 226 17987802896198270151 5104073 3 18040150725425638058 59124914 9 18409728461105596938 59682541 52 16988573346755205270 6327066 14 18410290332932354765 636775 72 18053096517930442168 7288768 16 18113336431753189403 77188 2 17545601149882308862 7808743 9 18410852204812249851 9981440 41 18334300898367759419 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 440.78 17.09 4.22 0.59 9.81 0.87 0 -18.64 0 -1.84 0 0.05 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 964.697 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 12 3 2 8 9 13 15 7 10 4 14 5 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.28 10 -0.15 11 -0.15 12 0.05 13 -0.15 14 0.13 15 -0.15 16 -0.15 17 0.47 18 0.1 19 -0.15 2 -0.52 20 -0.15 21 -0.15 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 -0.52 30 0.06 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.46 5 0.91 6 -0.49 7 0.05 8 0.09 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 donor 1 6 acceptor 5 1 8 9 12 13 rings 6 18 19 20 21 22 23 rings 6 7 10 11 14 15 16 rings 23 0 0 0 1 1 0 0 1 1