59693 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 7 7 7 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 16 4 8 10 10 11 17 5 9 18 6 19 20 7 21 22 8 23 24 11 12 13 25 26 14 27 15 28 16 29 16 30 17 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 4 1 5 9 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 -1.8038 -2.6143 5.7136 -0.9617 -1.4171 -2.9422 -3.5668 -3.0167 0.5067 -1.6258 -3.4831 1.4021 0.9566 2.7525 2.3068 3.2048 4.5884 -1.1289 -1.0653 -0.9779 -3.2397 -3.3149 -3.3629 -4.6549 -0.7681 -4.4062 1.064 0.2719 3.4402 2.6439 -0.4064 -2.4665 -0.4885 0.7244 2.0481 2.1711 1.0237 -0.287 0.4579 -1.7264 -1.5789 0.3596 0.3107 0.1134 0.0641 -0.0344 -0.2849 0.8117 2.1311 2.8949 3.1299 2.1588 1.1619 1.0394 -2.0935 -1.9134 0.472 0.3722 0.0394 -0.0511 0.2686 0.1215 -0.5611 0.6656 0.0117 0.0034 -0.7923 -0.3632 0.396 0.5741 -0.4624 1.4593 -0.9147 1.211 -1.163 -0.1001 -0.3544 1.7487 -1.0242 0.5536 -0.4358 1.0355 -1.861 -0.664 1.1209 -0.9134 2.4857 -1.7561 2.05 -2.1904 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000E92D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.5299 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.457 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17917703574443332036 10616163 171 18410294709409629294 11315181 36 18260831505988119684 11543360 7 18336274522024024660 11582403 64 15971793337450868521 11796584 16 18270401577850519134 12236239 1 17603586300690412537 124424 183 17846495907383723536 12500047 106 18339357461785090308 13296908 3 18131347561311958801 13760787 19 18335139744261473650 14386348 63 17775288265645701590 15219456 202 17846488274984466672 15653759 3 18131630088787811032 16752209 62 18261939822098535331 16945 1 18410568479589141617 17870717 6 18270974465883055278 18186145 218 15719397273872065132 19862831 5 17603865632625960198 200 152 17749108907089877772 20279233 1 17703793608660371468 20325693 3 18408045091438732813 20645476 183 17749385954018739723 20645477 56 18338238163486035873 20645477 70 16773791477131742788 20681677 155 18334014960502887112 20871999 31 18408321094421386444 22094290 60 18410576197307612944 23175994 123 17203612579520150120 23402539 116 18411132507173296045 23402655 69 16515671222078777854 23493267 7 18271241621301553336 23557571 272 18273219672943370952 23559900 14 18342168965158366456 26918003 58 15985106340340837367 2748010 2 18049988185493566217 3286 77 16773515598022743123 474 4 16878797156914540580 4921388 177 18335991908221590899 559249 180 18263077717838785010 573450 72 18261383417606558722 59755656 520 18129383696923877649 6049 1 18059568143763721192 77492 1 17531238448520375409 81228 2 18411702110500479313 8809292 202 18343300370685677289 9709674 26 18198893889216630825 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 334.91 8.46 1.92 1.1 9.11 0.24 -0.13 1.44 2.1 -2.97 -0.07 0.56 -0.06 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 730.12 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 179.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 3 2 5 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 0.05 10 0.04 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.07 17 0.48 2 -0.57 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 4 0.4 7 0.18 8 -0.33 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 3 1 2 10 cation 5 1 2 8 10 11 rings 6 1 4 5 6 7 8 rings 6 9 12 13 14 15 16 rings 17 1 0 1 0 0 0 0 1 1