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21133665 82 18337390432148160174 23559900 14 17337571373170203221 3380486 145 17978237376099858299 3383291 50 18189891092593505809 376196 1 18190737540300278949 4058900 60 18262800635991340225 4409770 3 18261397814057470513 5080951 261 18058449992399847306 9981440 41 18409449167777249649 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 837.61 13.53 7.92 2.95 26.51 2.35 -2.95 -19.49 2.11 -8.3 2.8 -3.77 3.31 3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1789.891 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 464.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 12 46 15 27 51 58 30 42 55 53 38 50 31 35 4 59 49 16 10 39 17 13 45 44 29 23 33 34 61 22 52 41 56 40 5 14 60 19 57 9 21 2 48 43 36 62 25 37 26 8 32 28 11 54 47 24 7 20 6 18 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.18 10 -0.48 11 -0.66 12 0.3 15 0.12 16 0.14 17 -0.14 18 0.57 2 -0.18 22 -0.14 23 0.34 24 0.57 25 0.06 26 -0.15 27 -0.15 28 0.18 29 -0.14 3 -0.56 30 0.57 31 0.06 32 0.3 33 0.3 36 0.18 37 -0.15 38 0.66 39 0.08 4 -0.57 40 -0.15 41 0.08 42 0.28 43 0.28 5 -0.57 6 -0.65 62 0.15 63 0.15 7 -0.57 73 0.15 74 0.15 75 0.5 8 -0.36 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 38 anion 4 13 19 20 21 hydrophobe 6 10 12 14 15 16 17 rings 6 11 31 32 33 34 35 rings 6 15 17 22 26 27 28 rings 6 29 36 37 39 40 41 rings 7 3 10 15 18 22 23 24 rings 43 4 3 1 0 0 0 0 1 2