3543650 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 17 8 8 8 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 13 14 14 16 16 18 18 19 17 9 15 10 15 10 14 24 17 19 8 9 10 11 12 13 15 20 21 22 23 25 26 27 16 17 18 28 19 29 30 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 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 2.4074 -3.4259 0.1533 -5.2934 0.8364 4.3927 -1.4648 -2.1802 -2.0858 -0.0726 -3.446 -1.5016 -1.5029 2.2499 -4.1355 2.843 3.0415 4.2308 4.9536 -4.0112 -1.1837 -2.1621 -0.6217 0.4683 -0.4856 -1.4804 -2.1242 2.316 4.7322 6.0385 2.7686 0.3639 -2.1036 0.9113 0.1414 1.1316 -0.4258 -0.2899 -0.1039 -0.9017 0.1535 -0.6447 -0.1868 0.0547 0.5079 -1.1864 1.1744 -1.2711 -0.0934 0.268 -1.6929 -0.5098 -0.0129 1.0868 -0.5857 0.8092 -0.8342 -2.1251 -2.2282 -0.1053 0.2449 -1.1733 -0.1801 -0.0057 0.0176 0.088 -0.0213 1.2352 -1.171 -0.0716 1.2342 2.5275 -2.5495 0.0035 -0.0176 -0.1103 0.099 -0.1253 -0.0242 2.1534 2.5216 3.3911 2.6885 0.1045 -2.5737 -3.0036 -3.1771 -0.1912 -0.2133 -0.0311 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036126200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.0538 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17530681039211877010 11132069 177 17095526197237626855 11471102 20 18412265030357168834 11640471 11 17632302323414551780 12119455 92 18333731308162490419 12236239 1 17632857499498194871 12251169 10 16008751316162627015 12507557 5 18341614849535766288 12633257 1 16805606992336718057 12670545 47 17458347480487181269 13583140 156 18340494460093323227 14115302 16 16917343753354845478 15295992 7 18187646941942579296 15342168 16 18264491852436412052 15653759 3 17385724711987596248 16752209 62 15913047578024189251 16988056 13 13742384863073834352 1813 80 17555462730286424366 18186145 218 18413099572288082014 18219364 16 18335142033283889602 18335252 114 18200303313575648477 187816 3 15482667966609888431 19049666 15 17532080605976839210 192875 21 17775570827338997768 19862831 5 17203607094646147363 200 152 17775564234447906427 20510252 161 16660917773513175461 20600515 1 16443645527201021703 20645476 183 17560794442499328351 20645477 70 18337671919625144422 21033648 29 17895459388919557965 21486144 27 18261387905520361084 21618674 57 17894629219286146096 2297311 6 16226336914989237710 23175994 123 18261962855596667668 23402539 116 14979671057682887697 23557571 272 16805890563315563527 23559900 14 16660926552521793410 2838139 119 18198336261525014733 3268164 11 14979677646094297817 351380 180 18409449176398748273 4409770 3 15105543943109906535 474 4 18202285801136960774 602551 16 16371014048138242018 74978 22 18271243945216483318 77492 1 17561082488285423271 81228 2 17172367937892933042 90316 7 15140673674993576623 9971528 1 17989488507552829176 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 365.31 9.57 1.69 1.63 1.61 0.8 -0.01 2.05 0.05 1.86 0.04 -1.99 -0.29 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 773.349 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 3 8 4 10 1 5 9 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.18 10 0.62 11 -0.14 12 0.14 13 0.14 14 0.12 15 0.71 16 -0.15 17 0.49 18 -0.15 19 0.16 2 -0.23 20 0.15 24 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.57 5 -0.55 6 -0.62 7 0.01 8 -0.14 9 -0.06 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 6 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 2 7 8 9 11 15 rings 6 6 14 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 2