65742 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 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 13 13 14 16 16 16 17 17 17 11 30 14 16 15 17 5 7 13 6 10 18 9 11 8 19 20 9 21 22 12 23 24 25 14 15 26 27 28 29 15 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 5 4 6 10 18 3 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 0.1045 2.6749 3.2156 -3.2051 -2.1815 -0.7364 -2.8408 -1.5628 -0.4457 -2.3457 0.3306 0.8854 -4.5282 1.6529 1.9306 3.6416 3.4103 -2.3541 -3.6329 -2.7163 -1.7225 -1.294 -1.7293 -2.0861 -3.3724 1.0367 -4.887 -4.5297 -5.2715 0.9608 3.9819 3.2253 4.5065 3.0465 2.9823 4.4905 2.4887 1.6028 -1.0811 -0.2725 0.779 0.2733 -1.5588 -2.0867 -1.0948 1.8688 1.1676 -1.5358 0.132 0.7201 -0.6301 1.7079 -2.4806 1.2167 -2.2981 -1.4607 -2.2875 -3.034 2.7525 1.481 2.2439 -2.6019 1.0406 0.3022 -0.642 2.9356 2.747 1.4483 1.078 -2.8061 -3.0664 -2.6596 0.5142 0.4387 0.0539 -0.1941 0.0526 0.0545 0.4114 -0.2323 -0.084 -1.0244 0.2492 -0.1015 0.2966 0.2477 0.0628 -0.6037 -0.1419 1.0458 0.2384 1.4986 -1.2989 0.2503 -0.8488 -2.0172 -1.0776 -0.2365 -0.1947 1.3794 0.0728 0.6309 -0.6433 -1.5834 -0.3778 -1.1225 0.6788 -0.1294 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000100CE00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.1063 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18408880728749888517 10967382 1 18411699910865098794 10980938 120 18339923813484517866 1100329 8 16249971716297351099 11132069 177 18339637970341470441 11471102 20 18412541020502399965 12032990 46 18339645533837076155 13140716 1 18411979126836835154 13380535 21 18338520845047480114 14178342 30 17983275312629590882 15196674 1 18410856568857595083 15219456 202 18408880728871168829 15375462 6 18335702766733388916 15442244 35 18340770338453100138 15536298 74 18342739628603921826 15775835 57 18339366369700177981 16945 1 18124023791647700507 17804303 29 18337395920103702959 17844478 74 18187088364603228249 18186145 218 18339080389044363092 19591789 44 18410294670992157531 20588541 1 18337391668228322729 20645477 70 18412260627652180991 21267235 1 18339370685963430114 21501502 16 18340483460460583847 221490 88 18336272292414083378 2334 1 18411696629689536642 23366157 5 18040715875187758450 23402539 116 18057591088897570823 23463225 33 18411981343050515450 23559900 14 18268986480747525850 238 59 17033552031165147973 2748010 2 18411694387589838750 335352 9 18123187900796448095 34934 24 18270396208549938112 350125 39 18337397015557811613 45790113 53 18337951190781939639 5104073 3 18410858772096775571 5255222 1 18268983370468270185 53812653 166 18199746015144593336 58051976 378 18338515347716539204 63268167 104 18341335586314323235 69090 78 18341324548617851703 7364860 26 18413951689821216954 8809292 202 18334299742873687875 9709674 26 18408887364453638579 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 327.26 6.54 2.67 0.74 0.91 0.09 -0.07 0.42 -0.2 -1.33 -0.16 0.11 -0.17 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 687.589 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 7 5 4 2 8 6 1 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.53 11 0.08 12 -0.15 13 0.27 14 0.08 15 0.08 16 0.28 17 0.28 2 -0.36 26 0.15 3 -0.36 30 0.45 4 -0.81 5 0.41 6 -0.14 7 0.27 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 6 4 5 6 7 8 9 rings 6 6 9 11 12 14 15 rings 17 1 0 1 0 0 0 0 1 9