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-2.2311 1.4137 2.1854 0.9741 0.8513 2.2066 0.9528 -2.8395 -1.2684 -1.5905 -1.1796 -2.5478 -1.802 -1.9603 -0.5482 -0.1045 0.9059 0.5673 1.0373 1.6925 0.5745 -4.1156 -3.3938 -2.9404 -0.6115 2.0323 1.5771 0.5335 1.819 0.1779 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043EE42F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 112.6653 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.91 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10653451 467 18115319990006980147 14279260 333 18336256839860243634 144659 178 18408892828274544788 15001296 14 18044089287898214752 15150948 74 18337675346402430637 15320291 9 18121209883836979156 15320467 1 18410575076120708200 15351339 4 18119229693919087537 15968369 153 17840285750025691217 16112460 7 18342185513055915896 19319366 153 17822004363263663522 19611394 137 17825683402570619267 20764821 26 18338508638755628454 20775438 99 16905202048582025183 21779490 112 15173355167797906663 325973 47 18194681690340822036 354706 35 18338495513351520068 463206 1 18338238279101961024 9961470 85 12938419461289249595 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 760.4 13.32 8.2 1.69 0.12 0.9 -0.87 1.29 0.75 1.02 -0.4 -2.06 -0.49 1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1556.762 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 435 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 10 13 11 5 6 14 4 12 7 2 9 8 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 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 0.09 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 0.28 38 -0.12 39 -0.15 4 -0.36 40 0.14 5 -0.56 52 0.15 56 0.4 6 -0.57 65 0.15 66 0.15 67 0.37 68 0.15 7 -0.57 75 0.15 79 0.37 8 -0.57 80 0.37 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 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 acceptor 6 21 24 25 29 30 31 rings 40 6 5 1 3 3 0 0 1 470