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4017518 198 18272932700778001887 4107672 100 18335424551795189564 504579 68 18040987479617388894 508706 21 18342166817263813799 5265222 85 18337113461953728922 5470011 282 18131082528920913684 57527293 21 17486220208464385559 5758199 1 16443071591053761008 58902169 19 17676213464165089686 59755656 215 18271803475895804662 59755656 520 18342731876610179549 6697151 62 16773503400995858202 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 576.95 21.41 3.39 1.82 43.88 3.48 -0.8 1.56 10.96 -9.26 0.97 3.83 0.14 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1199.242 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 330.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 20 104 102 64 42 78 59 49 34 45 92 15 87 113 68 97 101 44 77 65 84 53 95 25 94 71 36 82 107 88 75 33 89 106 12 90 114 13 72 58 112 38 85 43 57 67 17 47 8 86 110 54 32 93 14 74 100 40 105 108 11 35 83 18 109 63 69 51 98 46 48 96 56 111 22 80 73 21 28 16 24 55 99 41 23 79 31 19 52 81 61 62 37 103 3 26 30 70 27 4 10 7 50 66 60 9 2 29 39 6 91 5 76 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.08 10 -0.03 11 0.14 12 -0.14 14 0.14 16 0.3 18 0.08 19 0.62 2 -0.53 20 0.03 23 0.62 24 0.44 25 0.05 26 -0.11 27 0.24 28 0.66 29 0.28 3 -0.57 4 -0.57 48 0.45 49 0.37 5 -0.43 50 0.15 6 -0.57 7 -0.47 8 -0.49 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 donor 3 17 21 22 hydrophobe 5 1 9 24 25 26 rings 6 10 11 12 13 14 15 rings 6 7 10 12 18 19 20 rings 30 0 0 0 0 0 0 0 1 30