123069 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 8 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 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 4 5 7 4 6 8 15 9 16 10 17 11 18 12 19 13 20 14 21 13 22 14 23 24 25 2 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 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 -0.0262 1.308 -1.3253 0.0316 2.4304 -1.8825 1.41 -1.9197 3.6546 -3.1353 2.6341 -3.1723 3.7565 -3.78 0.0159 2.3865 -1.3851 0.5582 -1.4527 4.5282 -3.6084 2.7141 -3.6745 4.7096 -4.7553 -3.2712 -0.0937 -0.1308 -0.7876 -0.7449 0.0008 1.2234 0.2949 -0.0793 0.607 1.889 0.9014 1.2376 1.0575 -2.1041 -1.7662 -0.3465 1.7595 0.176 -0.585 0.7289 2.914 1.252 1.756 1.5297 -0.4016 -0.0316 0.0042 -0.0975 0.48 1.2461 -0.4798 -1.1517 0.5433 1.3398 -0.4168 -1.0579 0.0947 0.1879 -0.259 0.8504 2.1464 -0.8885 -2.1245 0.9443 2.3098 -0.7668 -1.9548 0.1443 0.2609 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E0BD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.5334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 228 18127702521494711193 10980938 120 18259980492298541768 11543360 7 15338831019089522904 11640471 11 17703232789338030049 11725454 13 16952782044490537903 12119455 92 18260540117636046125 12251169 10 17822018630955109601 124424 183 17458336399476968760 13705890 14 13039185909819178880 15219456 202 17895194368194218193 15309172 13 18408886234802821475 15342168 16 18337965570470083989 15653759 3 16877944927406176505 15775835 57 18410574015263974412 15906896 17 18057883743421263926 16945 1 18338238133157157031 1741750 31 18199466735191355528 1813 80 17124811470021054638 18175812 5 17676209065374883357 18186145 218 18343870995787815604 18219364 16 18334856108541842061 19049666 15 17170102638943710241 204376 136 18411703196641719771 20645464 45 17604153636417294921 21499 59 18341891887763800143 21524375 3 18409728490874936147 21731228 192 18335425689740106755 23184049 59 18335979779571401274 23402539 116 17561080298263708520 23559900 14 16371286602431273530 2748010 2 18337405905923758662 305870 269 18270122301184335723 474 4 18342179925471761641 633830 44 17988093200683508453 69090 78 18334570291305566419 6992083 37 18188203329280801004 7364860 26 18126568912084811231 74978 22 18269273637548984332 77492 1 17632007551261076359 7832392 63 18265330784741441644 81228 2 17833264607456185354 8272917 22 18197220248357612933 83771 10 9295288356691763509 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 302.82 6.54 2.12 1.08 0.44 1.73 -0.12 -3.59 -0.92 0.72 0.49 -0.85 -0.13 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 659.461 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 163.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.49 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.42 16 0.15 17 0.15 18 0.15 19 0.15 2 0.03 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 0.03 4 0.01 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 6 2 5 7 9 11 13 rings 6 3 6 8 10 12 14 rings 15 0 0 0 0 0 0 0 1 1