44887545 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 8 7 7 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 2 2 2 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 9 30 6 10 20 5 11 5 7 8 9 7 11 19 12 21 13 14 15 22 13 23 24 16 25 17 26 18 27 18 28 29 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 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 -4.6975 1.6081 -2.0052 -1.605 -2.4658 0.2415 -0.236 -2.1201 -3.8257 2.7787 -0.677 -3.4845 -4.338 3.931 2.7819 5.0866 3.9373 5.0897 0.4424 1.7956 -1.4609 -0.3721 -3.8786 -5.4022 3.9407 1.9053 5.9839 3.9416 5.9896 -5.5988 -1.1864 -1.2484 -1.7063 0.6062 -0.4578 -0.9519 0.3335 1.897 -0.1864 -0.4868 -1.9275 2.1401 1.0968 -0.755 0.5333 -0.003 1.2852 1.0171 1.1359 -2.202 2.7211 -2.9542 3.1389 1.2934 -1.5467 0.7503 -0.2117 2.0765 1.602 -0.8232 -0.5253 0.3007 -0.278 0.2695 -0.0724 0.1823 0.3934 0.4769 -0.1955 0.0856 -0.1484 0.3472 0.0106 0.8244 -0.8657 0.6121 -1.0781 -0.3392 0.6759 0.5979 0.7405 -0.3281 0.5082 -0.0891 1.5692 -1.4698 1.1874 -1.8221 -0.5054 -0.5677 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02ACEDF900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.0644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18260827047532809877 10411042 1 17908419509176915711 10498660 4 18342460305052749440 10670039 82 18335997384990936628 12107183 9 17758670049656720946 12173636 292 18270959029807568445 12236239 1 18260263053923103370 12390115 104 17844825710883295153 12403814 3 17894909616294721461 12916748 109 18411707590282578186 13583140 156 16950286229908979641 13675066 3 13334739037474575066 14251764 18 18260261946454556874 14739800 52 18197203949442788496 14790565 3 17840880572979766377 15196674 1 18410856529580299744 1813 80 12751246934134264392 200 152 18335415790003844239 20300324 65 18272368685365975061 20645477 56 18343304760052479016 20715895 44 17830163611341780245 21267235 1 18409456894349464498 21524375 3 18408041788577493530 22950370 63 10159694707335114628 23366157 5 18047195150411968111 23402539 116 18343012294191193613 235170 7 16200434637157797716 23557571 272 17917716811717076612 23559900 14 17986391084038889622 245318 6 17171539976094920604 2838139 119 17096910401089455253 3268164 11 17988634203543886549 34797466 226 17489032668565816052 351380 180 18413669119422234428 3545911 37 18411422800113270030 4214541 1 18410573972482957008 4340502 62 16950572043419799123 474 4 17676491683187434468 4921388 177 15625928881058149221 5104073 3 18408886204959753378 542803 24 18186522107498608744 573450 72 18409158909729269994 7064713 232 18338515231763146728 9709674 26 18341620295433595318 9981440 41 18408605850896231851 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.6 10.94 1.93 0.84 5.65 0.14 -0.04 2.95 -0.43 -1.37 -0.02 0.54 0.1 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 787.027 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188 Conformer RMSD 7 2010.01.29 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 8 7 3 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.53 10 0.1 11 0.16 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.6 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.45 5 0.31 6 0.1 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 cation 1 2 donor 1 3 acceptor 6 10 14 15 16 17 18 rings 6 3 4 5 6 7 11 rings 6 4 5 8 9 12 13 rings 18 0 0 0 0 0 0 0 1 19