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-0.6014 1.6153 3.6259 3.0326 2.0389 2.3042 1.3109 1.0036 0.3773 0.5896 -0.665 -0.0612 -0.8735 0.0505 3.7342 3.3894 4.027 0.7152 -1.5007 -0.8385 0.1552 -3.9913 -2.5333 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0440274B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 108.212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18194101122827282880 10864689 126 18337956671286836253 11513181 2 18054229009793432397 12788726 201 18264784155162598500 13122387 1 18336816567722893296 1361 2 18410848889282107161 15320467 1 18410849928384572281 15975801 100 17385997348243840308 19319366 153 17458340819436024176 19930381 70 18337946775782445209 20764821 26 18408603686342808376 24941158 1 16773239629785021048 325973 47 18194398016330494633 463206 1 18335983064868227657 5081480 168 17699325271358242260 5171179 24 18126020483294226004 5776283 40 18339936948133014172 6823239 73 18342461456515389684 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 740.7 9.86 7.4 2.16 3.56 2.5 -0.37 1.03 2.48 0.7 0.1 -3.05 -0.92 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1520.701 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 421.8 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 21 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 -0.15 34 0.78 35 0.62 36 0.28 37 -0.12 38 -0.15 39 0.14 4 -0.56 5 -0.57 51 0.15 55 0.4 6 -0.57 64 0.15 65 0.15 66 0.4 67 0.4 68 0.37 69 0.15 7 -0.57 73 0.15 77 0.37 78 0.37 8 -0.57 9 -0.9 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 21 24 25 29 30 31 rings 39 6 6 0 3 3 0 3 1 964