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-2.425 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009C71BE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.5942 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.937 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18338518668248796935 102385 1 18193557997942778850 10411042 1 18194120712268500118 10675989 125 18269280221745113360 10721379 63 18339938090209219092 10763959 59 18335976472763315589 11331351 85 17630045953560562759 11582403 64 15550480539458275008 12166972 35 18270962349917365787 12788726 201 17328279369795446846 13140716 1 18337956804447010251 13540713 4 18041848428020509771 13540713 5 18129939104867462687 13590594 115 18266743480762511705 13878862 14 18336245904810120605 13955234 65 18408608092889726225 13965767 371 17754155785299318532 14068700 675 18059009463023239547 14117953 113 18410858802942612164 14170010 4 18412539899363175883 14400156 266 17915756288038234836 14790565 3 17833554874742601672 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20 18263938798330026342 249057 25 17846501414344141713 249999 5 18337955696065619577 283562 15 17902796254604051466 3103668 31 17831019022697795117 3178227 256 18337402547903269059 3380486 145 17762074145882675209 350125 39 18409733962853487229 513532 50 16486693679223818128 5219985 9 18268710511502209170 5385378 56 18338520853674864289 6697151 62 18190442905792024483 77188 2 18266179435866489628 9896288 288 17253145845235608440 9962374 69 18411692193669367111 9981440 41 17832424567824403848 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.33 14.25 6.49 1.29 35.18 5.54 -0.5 -4.46 0.88 -16.45 0.68 0.47 1.13 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1297.123 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 23 8 18 24 25 9 20 5 16 22 17 15 7 10 14 12 6 13 19 21 3 26 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.18 11 -0.18 12 0.27 13 0.27 14 -0.2 15 0.32 16 -0.14 17 0.05 18 0.2 19 0.72 2 -0.18 20 -0.15 21 -0.15 22 -0.14 23 -0.02 24 -0.15 25 0.14 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.18 4 -0.55 43 0.37 44 0.15 45 0.15 46 0.15 5 0.59 50 0.15 51 0.15 52 0.15 6 -0.42 7 -0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 6 donor 1 7 acceptor 5 11 14 15 16 17 rings 5 5 7 11 14 18 rings 6 16 17 20 21 22 24 rings 6 23 26 27 28 29 30 rings 6 4 8 9 10 12 13 rings 30 0 0 0 0 0 0 0 1 2