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0.1091 2.9632 -2.4483 1.0247 -1.666 -1.0733 -2.6703 0.7836 -2.4388 -2.1453 0.7339 1.8899 2.1596 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90B300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.4652 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.872 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17915747676870828274 10305334 12 17611431196323084602 11297750 10 18123209930027334391 11513181 2 16915396599846413390 11578080 2 18198363770040816352 12160290 23 17612540770832750772 12422481 6 18337392750407035986 12788726 201 17895203250081403304 13140716 1 18268425737932183914 13149001 5 17763186843091503294 14028597 1 15457069553103539082 140371 6 18335429001893134389 14400156 266 17263563708622272532 14713325 29 18336256886582787536 14725015 67 18263372403929852347 14840074 17 18121781891997344136 14955137 171 17831029278883829900 15439362 3 17766263290218512040 15775530 1 18266179422443679958 17980427 23 18050576441294484811 17980427 26 17254245961826233637 18393751 57 18055066829391118762 1979834 28 18196957653894248731 20600515 1 17676491708867781891 20642791 13 18408322194729527963 20739085 24 18122352542726926441 21796203 349 17612053845915432457 229495 10 18060413591038526439 23536364 44 15962861721288792588 23558518 356 18190166889475901165 25019877 29 17200805681016707542 25223398 141 17320449812309278205 255183 313 17985539203150825498 3187 122 18187356679310046724 3380486 145 18049983773844644308 376196 1 17907827662430013892 469060 322 18054206989570432887 484985 159 15724122867548028160 5171179 24 18198632029509165327 552612 73 18196391242096680236 6004065 56 18049155863850411275 621550 34 18342461460388441554 7399639 24 18413387657140554138 9981440 41 17911480326030308384 9982175 49 17620752121432533295 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.01 8.42 7.46 2.12 3.34 6.1 0.24 -0.4 6.94 -3.72 -5.1 -0.31 -0.51 5.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1364.905 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.2 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 19 22 24 18 21 6 35 26 4 36 12 31 2 34 32 16 15 30 7 14 27 8 28 17 20 10 29 25 23 11 33 3 9 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.57 10 0.57 11 -0.14 12 0.12 16 0.63 17 0.18 18 0.53 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.07 29 -0.15 3 -0.28 30 -0.15 31 -0.01 32 0.48 34 0.37 4 -0.48 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.63 7 -0.56 8 0.3 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 4 8 13 14 15 hydrophobe 5 3 23 29 30 31 rings 6 11 19 20 24 25 28 rings 6 12 17 21 22 26 27 rings 6 4 6 12 16 17 18 rings 32 1 0 1 0 0 0 0 1 2