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PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040715862086559401 10165383 225 18408041809983491956 10190206 1 18198889483203327735 106641 1 17095246938553789601 10753850 27 9655576318375845309 11823591 26 18337660967020442791 12293681 160 17988925569614132530 12390115 104 18411703214043498859 12730499 353 18336831888298785315 12760667 363 9295290556152771685 13177829 20 15285362833613840948 13631057 29 18269547395271759455 13668630 136 10807930471062657269 13685833 64 8646768906501664549 13885169 86 18335987557457189093 13955234 65 18118401740088868011 14068700 675 11527953365551387314 14257110 125 18412262835544607985 14931854 50 17846216626988199665 14933364 13 18272371970942246517 15183329 4 15985107405365859833 15188451 53 11891330950429389893 15350500 55 17895464831471310349 15475509 35 15937525932326617666 15510800 12 8934717859338391413 15728490 51 11674884411775395792 1577012 14 18411409622584095206 15778101 99 18411981398711172982 15927050 60 18409726283489664794 16126227 98 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Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 493.47 22.72 3.02 0.98 3.62 2.83 0.02 -22.2 -0.87 0.49 0.8 0.38 -0.29 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1047.952 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 277.7 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 81 17 10 88 76 42 34 94 32 77 21 86 29 38 91 95 35 55 39 15 44 75 73 25 50 37 84 23 33 65 46 61 58 4 62 16 70 18 36 24 30 87 41 56 40 27 22 60 69 53 68 74 7 26 8 59 66 31 57 49 85 47 89 28 2 12 63 6 82 13 43 79 19 72 67 45 3 5 80 52 51 64 20 14 90 92 11 9 83 78 54 48 93 71 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.19 12 0.66 13 0.34 15 0.08 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.43 20 0.19 21 -0.15 22 -0.15 23 0.09 24 0.16 25 0.63 26 0.28 3 -0.36 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.43 6 -0.57 7 -0.62 8 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 4 8 9 10 11 hydrophobe 6 14 15 16 18 19 20 rings 6 7 17 21 22 23 24 rings 26 0 0 0 0 0 0 0 1 1