717367 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 10 7 13 21 8 10 23 6 9 6 7 11 10 12 9 14 16 15 22 17 24 20 25 26 18 27 17 29 19 28 30 19 31 32 33 34 35 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 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 -0.2901 -1.9151 1.8163 0.7623 -1.4766 -0.0343 -2.3645 2.664 2.1266 0.4749 -1.9389 -3.7179 -2.7891 4.0232 -3.2922 2.9762 -4.1817 4.8597 4.3371 -2.04 -0.9287 -1.2552 2.2127 -4.4491 -3.5561 -3.2949 4.438 2.5827 -3.6535 -5.2353 5.9183 4.9891 -1.2773 -1.5354 -2.728 -0.8943 1.6114 -0.3503 -0.3866 -0.7846 -0.5813 0.2896 -0.124 -0.1584 -0.617 -2.0818 0.0658 2.7278 0.1176 -2.3054 0.0542 -1.2316 0.3281 0.2958 4.0251 1.7535 -2.9264 -0.3457 0.8673 2.6401 2.8003 0.1414 0.0348 -3.3157 -1.4066 0.5162 0.4601 4.1772 4.0244 4.8759 -2.462 -0.0314 -1.7076 0.8896 0.1491 -0.117 0.1851 -0.6206 0.666 -1.5491 0.3657 0.4383 -0.0018 -0.8301 0.6189 1.7564 0.6553 0.2645 1.5568 -0.2263 -0.2152 0.3394 -2.6429 0.4752 -0.7807 0.9686 -1.8341 2.7698 0.7876 0.8521 0.1113 2.4099 0.545 -1.1984 -0.1991 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000AF23700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.5335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10646746 165 18340486669159681240 11595378 159 18114184107451052113 11725454 13 17844788326822915665 12107183 9 17683794420402113282 12173636 292 18337102376332161463 12236239 1 17458064906336829835 12403259 415 17775570827692308176 12403814 3 17989201603014770039 12596599 1 16660653929240194986 12596602 18 17603590772067879048 12788726 201 18115039583627266881 12892183 10 18335691742058865906 13009979 54 17676779754674976658 13296909 8 18186793665111009429 13583140 156 18201421568123686642 13965767 371 17246397677913207069 14178342 30 18188209801670123058 14289901 80 18334582343189605522 14739800 52 18190178082926130128 15961568 22 18193554704235463344 17876694 64 17822305586574094285 18186145 218 16200431369024684676 18219364 16 17131827681482151178 18915476 22 17059502807450522895 200 152 16226039037400580651 20510252 161 18340210696041416705 20600515 1 18197797681009549043 20645477 70 14490183930226504570 21033648 29 17560791122494863800 21065201 7 18411706456843897730 21427221 339 17606112875627317224 21591340 35 16830654644675874928 21650355 55 18335983189923445851 22149856 69 17613459748961092417 22182313 1 17703515402686763308 2297311 6 18338248144710171138 23366157 5 17322682229056414525 23402539 116 18341890831634712951 23493267 7 18341895126258779904 23557571 272 18270695198519560381 23559900 14 18340499867499548542 238 59 16557323939586001348 469060 322 17844789555668885959 474 4 14979960306571717530 633830 44 14908185278621837424 6913067 236 17917417770298050791 77492 1 17386013896330707759 7808743 9 18264500489800650060 81228 2 18196117515710106489 90316 7 18409451414414118313 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 390.78 8.54 2.67 1.54 5.48 3.48 -0.57 -0.12 2.68 -4.73 0.07 1.33 -0.36 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 852.888 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 2 4 3 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.63 11 -0.15 12 -0.15 13 0.37 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 21 0.4 22 0.15 23 0.37 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 4 -0.63 5 0.09 6 0.36 7 0.1 8 0.12 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 3 4 6 8 9 10 rings 6 5 7 11 12 15 17 rings 6 8 9 14 16 18 19 rings 20 0 0 0 0 0 0 0 1 6