63722514 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 8 8 7 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 13 13 14 15 15 16 16 17 18 18 19 11 20 7 11 21 10 17 15 31 32 20 33 34 8 12 16 20 13 15 17 11 14 18 22 14 23 24 25 26 19 27 28 19 29 30 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 31 32 33 34 0.0269 -2.2315 -0.778 1.7544 6.2133 -2.3051 -2.1653 -3.02 4.1442 1.6062 0.2057 -2.6919 3.9513 2.6612 5.5116 -4.4015 3.0229 -4.0735 -4.9283 -2.5026 -0.4448 -2.1054 4.7977 2.5138 5.4643 6.0993 -5.0784 3.1065 -4.4852 -6.0039 7.1371 6.3746 -2.5139 -1.9409 -2.4437 2.6826 -0.2354 0.6069 0.7727 2.641 -0.4003 0.7019 0.2578 -0.7369 -1.2305 -1.6914 -1.1191 -1.6341 0.8391 0.5131 1.0703 -1.8802 -0.7779 2.0639 0.7255 -2.5981 -1.7996 -2.7085 1.8874 0.3165 1.3637 2.1527 -2.8848 -0.925 1.1914 -0.2023 2.1464 3.5839 -0.0379 1.0493 0.0067 -0.1165 0.9925 -1.2423 0.0483 0.0479 -0.2253 -0.1011 -0.0327 0.0875 -0.2076 -0.1445 -0.2922 0.0868 -0.1784 0.1263 0.126 0.0071 -0.0102 0.0973 -0.2435 -0.1307 -0.6099 -1.0566 0.0873 -0.1875 0.1584 0.1567 0.8896 1.2431 -2.1038 -1.3299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03CC541200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.6899 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18338508768586082888 10498660 4 18334574590594424645 10670039 82 18261692410766049388 11595378 159 18041261219611330544 12107183 9 17686615749832478186 12236239 1 17749105617097449746 12403259 415 18202558506049039680 12507557 5 18186518817121331965 12596602 18 17023183881185599376 12916748 109 18411426115664550694 13402501 40 18271241724423278408 13403585 85 18340481266196409032 14341114 176 18409456859884088206 15196674 1 18410857612170560212 15442244 35 18193276282631781842 15961568 22 18260838132986099284 17492 89 18338237059532319523 17802600 8 18411136952290230765 200 152 18413105078742201439 20510252 161 18412266116799473547 20645477 56 18131348657029999910 20645477 70 17203060590966937742 21267235 1 18337965557273809222 21315764 268 18337663213842564432 21623110 236 18339371863132784985 21652331 79 18409731763740054143 221357 26 18201441371911705628 2297311 6 18270695232794766447 23402539 116 18339074998955592663 23557571 272 18343311361475287421 23559900 14 18340480157783844089 245318 6 16882466308931838004 2916195 48 18130499834169245904 350125 39 18410858788897101968 351380 180 18408604781475098618 3545911 37 18410858767316413214 4028521 119 18260263015305230159 4214541 1 18410013191334916014 474 4 17676777568979416412 5104073 3 18337394829224143538 58051976 378 18413673512788728134 77779 3 18411141311745469726 9709674 26 18411428280080752303 9981440 41 18260550013278243803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.93 11.92 2.51 0.75 10.42 0.79 0 1.4 1.11 -2.04 -0.07 0.07 0.3 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 815.699 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 207.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 7 11 16 3 8 13 14 6 9 18 15 4 5 19 10 2 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.4 11 0.54 12 -0.15 13 -0.15 14 -0.15 15 0.41 16 -0.15 17 0.16 18 -0.15 19 -0.15 2 -0.57 20 0.54 21 0.37 22 0.15 23 0.15 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.36 32 0.36 33 0.37 34 0.37 4 -0.62 5 -0.99 6 -0.8 7 0.12 8 0.09 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 6 4 9 10 13 14 17 rings 6 7 8 12 16 18 19 rings 20 0 0 0 0 0 0 0 1 9