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1.7806 -0.2015 -0.769 1.8964 0.8539 1.7752 -0.8928 -1.4712 -1.6596 0.9857 -2.4535 -2.0619 -0.9875 -1.7928 -2.5602 0.9326 0.1369 -0.6561 0.428 -0.9975 0.7303 0.4652 1.3675 2.3866 -1.1721 1.5457 1.1161 2.6095 -0.932 2.3387 2.1263 -0.6048 -1.7198 -2.0627 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90A800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.3741 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.874 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18187082879903825917 10190108 129 18337688472766733369 10653451 467 17976280232813752643 10675989 125 18411419480077378044 11135609 187 18334861610674555732 11421498 54 18338517439492167193 11488393 25 17969489416860844155 11578080 2 17757279545326390404 11763715 3 16891180578131616830 12160290 23 16957575068852678139 12202916 173 18202002157987795342 12293681 160 18413110571710090976 12788726 201 18271813397935241008 13149001 5 18124032592252188812 133893 2 17462013055081518186 13911987 19 18335434481653985212 14028597 1 18337665313775110848 140371 6 18199199567031049112 14114211 68 18115605763295790367 14400156 260 18199473169079505865 14955137 171 18193530364127841643 15351339 4 18410851040643809258 15420108 30 17198575570957049137 15775530 1 17546446043089482864 15927050 60 17621623626452875388 16090146 7 18117024185310086556 19311894 1 18059575845120046287 19319366 153 18409726253197066463 20465049 17 18341611564239186637 20775438 99 17409905351952101815 20832881 197 18343584074687552757 21033648 29 18264766739028333209 22440779 20 16740050991243254242 23536364 44 18270962345401638637 23559900 14 17984138429706203408 25223398 141 17751646691712641543 283562 15 18341341002527104800 3178227 256 18337684104457334985 3418910 222 17613148573847680162 4258327 124 17387998584124091684 5265222 85 18043826483096549348 6679774 75 17969202543337330970 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 662.17 10.85 7.34 1.8 6.89 8.8 0.09 -4.1 -8.43 -4.08 6.23 -0.38 -0.42 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1457.632 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 349.6 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 15 32 38 11 22 41 31 47 43 25 56 34 50 37 35 8 42 46 39 12 51 17 58 16 49 36 10 30 28 3 33 40 19 7 26 5 21 2 20 48 13 29 52 9 53 44 23 4 57 6 14 24 18 54 55 27 45 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.57 14 0.5 15 0.57 16 -0.14 17 0.12 18 0.63 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 0.53 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.05 28 -0.15 29 0.07 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.01 34 0.48 4 -0.73 46 0.37 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.63 7 -0.56 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 5 3 27 31 32 33 rings 6 16 20 21 25 26 29 rings 6 17 19 23 24 28 30 rings 6 5 6 17 18 19 22 rings 6 8 9 10 11 12 13 rings 34 1 0 1 0 0 0 0 1 2