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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0440308100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 102.8125 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 18339067298738308720 1100329 8 18338522937229680173 11513181 2 18272093850356373142 12633257 1 18187915171403620752 13122387 1 18409164394428925980 1361 2 18411138021937573569 14725015 67 18190162671612086538 15320467 1 18339081604556940228 15968369 153 17623003908091654382 19930381 70 18193840344907522485 20764821 26 18409456877448845398 25265897 201 16830142796527710574 325973 47 18339365282957550620 463206 1 18337398123664804692 5081480 168 17556340342686276412 5776283 40 18196107555876412006 6287921 2 18197489632500420379 6433294 58 18050288368820700412 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 689.82 9.32 7.8 1.56 0.57 1.06 -0.85 2.4 -0.16 -0.42 1.34 -0.94 -0.81 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1412.88 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 394.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.56 10 0.28 13 0.28 14 0.14 15 0.14 17 -0.29 19 -0.12 2 -0.68 20 -0.28 21 0.42 22 0.11 23 0.54 24 0.28 25 0.42 26 0.14 27 0.12 28 0.54 29 -0.14 3 -0.68 30 -0.29 31 -0.15 32 0.62 33 0.28 34 -0.12 35 -0.15 36 0.14 4 -0.56 48 0.15 5 -0.57 52 0.4 6 -0.57 61 0.15 62 0.15 63 0.4 64 0.4 65 0.4 66 0.37 67 0.15 7 -0.57 71 0.15 8 -0.9 9 -0.54 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 6 19 22 23 27 28 29 rings 36 6 6 0 3 3 0 0 1 482