11594463 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 8 8 8 7 6 6 6 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 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 21 22 8 12 17 32 20 5 11 25 6 7 8 10 12 13 23 24 10 11 14 21 15 16 19 26 17 27 18 28 20 29 18 30 20 31 22 33 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 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 31 32 33 -2.184 5.8085 -6.03 0.2971 -0.5993 -0.0074 -1.9508 -1.0169 2.2453 1.3308 1.6895 -2.7983 -2.6122 3.6383 2.5248 -4.1345 4.4605 3.9051 -3.9463 -4.8074 1.8683 2.3187 -0.627 -1.3059 -0.0598 -2.0261 4.1071 2.1021 -4.7608 4.5351 -4.4303 6.2217 2.7184 -1.9535 0.7621 0.7408 1.353 0.2998 -1.0576 0.4313 -2.1652 -0.0916 -1.2613 1.1992 -0.7474 1.7353 -0.2223 2.3252 -0.6566 0.9065 2.1782 1.8522 0.6521 -2.5842 -3.696 -3.1432 -2.2434 2.2983 2.6415 -1.2003 3.3243 -1.5215 3.0634 2.8189 1.6426 -4.6825 0.467 0.2646 0.0177 -0.1958 -0.1179 -0.1373 -0.033 -0.3246 -0.001 -0.0656 -0.094 0.1921 -0.1129 0.1191 -0.0792 0.2311 0.1404 0.0385 -0.0932 0.0418 -0.1103 -0.1474 -0.029 -1.3815 -0.2242 -0.2123 0.1968 -0.1533 0.4198 0.0529 -0.1721 0.2622 -0.1804 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B0EADF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.2373 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.826 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17762619486708156934 10616163 171 18337391655164306643 10967382 1 18410575054624701164 11370993 70 18410854386391638649 11578080 2 16662596671923860182 11680986 33 18336558126698105915 12107183 9 17622170062067172545 12173636 292 18195522829795124100 12236239 1 17703790293510205581 12403259 226 17974005051138935565 12592029 89 18410577288334898946 12788726 201 17252578484224225442 13140716 1 18266737059701982080 138480 1 17978510832473191646 14466204 15 18411694396713121360 14790565 3 18264495160215526396 15196674 1 18338236075793858697 15442244 35 18124035628756890457 15475509 35 16733549286703455763 15536298 74 18341333284185647423 1601671 61 18408603660900246956 17492 89 18411418380719406439 18681886 176 18339357582645925328 19591789 44 18267585882820880910 19784866 170 18335142011455592578 19784866 9 18412824685822793568 200 152 18060416932855190549 20157964 124 18410852128040596871 20645477 70 18130791101165145278 21033648 29 18057029415034980512 21267235 1 18337399325964977490 21279426 13 18268150851530173172 21421861 104 17896874370643509618 21452121 103 18336825295033044267 21859007 373 17170378621121701269 23227448 37 18341049726313166423 23366157 5 18114186281089755310 23402539 116 18343014536575832125 23558518 356 17829606515586064274 23559900 14 18268425728909927339 335352 9 18410856560351927014 34934 24 18412259540909358415 350125 39 18336828701417246876 3545911 37 18409731759577182933 4214541 1 18409448124031624745 42630746 31 18341895168913099078 474 4 18410013255791275360 5104073 3 18263372395755532137 5265222 85 18193850460442046636 5385378 56 18341054025628209754 59755656 215 18409732833218637588 6138700 20 18338803317501368310 7364860 26 18340207388853515846 8272917 22 18412547578559018286 9709674 26 18408890624692525387 9981440 41 18265048205367494346 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 430.16 10.29 3.15 0.63 4.1 2.14 0 -5.01 0.76 -2.3 -0.16 0.01 0.03 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 969.582 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.04 11 0.1 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 0.08 18 -0.15 19 -0.14 2 -0.53 20 0.54 21 -0.06 22 -0.18 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.45 33 0.18 4 -0.6 5 0.1 6 -0.14 8 0.42 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 6 1 5 6 7 8 12 rings 6 4 5 6 9 10 11 rings 6 7 12 13 16 19 20 rings 6 9 11 14 15 17 18 rings 22 0 0 0 0 0 0 0 1 11