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0.3257 0.3243 -0.8079 -0.1477 1.4013 0.6578 -1.5351 -0.8625 0.9014 -0.9278 -1.5335 -0.8672 -0.2485 1.3467 0.7543 0.0491 0.9543 -0.8747 0.1904 -0.0956 -0.0441 0.2041 1.9178 -2.1448 -0.5265 0.3527 1.2434 0.6626 -1.3476 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039235AF00000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.1996 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.669 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18123190095561652738 10076449 9 18412263939420281493 10391435 84 18338793520395792002 10674148 151 17894628179877764840 11135926 11 18334002900493787007 11211813 89 18410856572846873689 11315181 36 17489309723973544011 11672396 167 18263923234381973058 12089408 11 16845574214331212106 12104220 1 18131919248221066257 12643181 29 18410572915968916739 12741549 16 16630522912919825608 12758862 11 18273208733619230569 12758862 56 18335697277665081920 12838862 33 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59521270 166 18261954059593362053 6009941 240 17894915152850535611 6081469 158 18261391122857126012 6691757 9 16343712071173898031 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 641.58 34.02 2.62 0.89 25.35 0.63 0 0.4 1.26 0.73 -0.08 -0.94 -0.01 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1377.928 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 356 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 10 11 2 12 14 13 9 1 6 4 8 5 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.08 10 -0.15 11 0.03 14 -0.15 15 -0.15 16 -0.18 18 0.08 19 -0.15 2 -0.15 20 -0.15 21 0.11 22 -0.15 23 0.33 24 -0.06 25 0.04 26 0.23 27 -0.15 28 -0.15 29 0.14 3 -0.84 30 -0.15 31 -0.15 32 0.49 37 0.15 38 0.15 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 6 0.1 7 0.37 8 0.37 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 5 1 4 23 25 26 rings 6 2 17 18 20 22 24 rings 6 25 26 27 28 30 31 rings 6 6 9 10 11 14 15 rings 32 0 0 0 2 1 1 0 1 1