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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043D528600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.3341 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 13182748052879918576 10674148 151 13479120294521753455 10838868 229 17901937544787085034 11456790 92 18114189666372895267 12128747 34 17489315140175308314 12422481 6 18272100387364746716 12717326 150 15721895201392865506 12838863 1 18341889736666232415 13103583 49 18333737948192498974 13383661 66 13984961609776006536 14856354 85 18187088377525800502 14950920 106 17752508683037708107 15021287 119 18041003951091476692 15183329 4 17894630366549199690 15276724 80 18261670463541201820 15320294 125 18041289789712625695 15320295 40 18269822251281334991 15950262 2 15696609736452078113 17913733 40 16988287478164132902 21033648 29 17703243848588738015 21772528 278 11959177500537045446 21859007 373 17632583712998110784 229767 44 18411426098168443207 23569914 152 10739488037256172736 244849 19 16701482077645872484 3504750 166 18410281528556314382 4409770 3 18041827425208147413 484985 159 17604133866107948607 504843 32 17316741197811103212 5080951 261 17895739708634708820 513202 73 17894911768157524716 563151 74 16558471898892938366 5951187 136 15118201667546332769 7064713 232 18128840598108948769 9896288 288 17971468499463182896 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 669.23 17.06 4.03 3.02 35.54 0.46 0.36 -4.29 15.42 -6.83 -1.66 -0.6 1.47 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1342.107 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 397.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 40 37 13 14 33 39 36 23 29 10 24 27 25 32 16 42 11 4 30 22 18 28 7 6 35 31 38 34 20 12 9 26 21 8 41 17 15 19 5 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.08 10 0.28 12 0.45 13 0.28 2 -0.68 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 0.14 26 -0.29 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.2 34 0.18 4 -0.57 5 -0.43 59 0.4 6 -0.57 60 0.4 64 0.15 7 -0.57 71 0.15 72 0.15 8 0.06 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 8 15 16 hydrophobe 5 1 7 31 32 33 rings 34 5 5 0 2 2 0 0 1 4