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ncbi.nlm.nih.gov 2019.06.18 76.319 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17330000604115785007 10258939 38 18196072551919219984 10290309 65 17835813988484529385 10985338 1 16885246565615654945 11297750 10 18271524286591191808 11991303 11 18192722137661595214 12422481 6 17632019770222130866 12788726 201 18408039606998371338 13690498 29 18341338846838176334 14675019 173 18264781020274173043 15081414 286 18050850219067016474 15198563 99 18409736161702299757 15484559 13 17405130838598559886 15664458 14 17983859978576347205 15705408 1 17696744829279310638 15775530 1 17986928899880274224 16087824 20 18341058432860715483 16993438 75 18264494979494031953 19319366 153 17331945136983128917 20721686 124 17107904228465243873 22440779 20 18410570708170578420 23191077 185 18188210897788655952 24771750 20 16748753724344960332 25223398 141 18336265622197965108 3103668 31 18410293579959402501 4058900 60 17546445579254419341 44802255 64 18120674448298189540 463206 1 15815941670956274009 46939830 39 18268441307294373977 504843 32 18121502358367106396 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 804.37 13.28 10.74 2.1 20.2 21.51 0.7 -13.17 -3.16 -18.44 -5.68 -0.3 0.93 4.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1752.405 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 443.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 123 129 84 142 85 145 131 77 111 54 78 64 13 119 65 91 143 146 87 48 92 140 124 100 29 99 44 118 132 94 122 69 125 137 109 113 55 52 133 37 56 18 105 112 88 110 104 36 34 68 49 130 39 47 73 96 63 66 139 103 114 11 106 134 74 61 147 10 72 71 97 21 58 12 76 53 28 51 117 14 98 6 95 62 25 116 32 102 126 41 4 17 2 57 81 59 128 90 26 46 107 127 79 31 83 38 7 22 45 80 30 33 144 50 135 121 89 115 82 35 3 67 60 75 141 42 136 40 101 43 5 15 27 120 108 93 19 138 16 23 24 20 8 86 70 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 53 1 1.45 10 -0.85 11 0.03 12 -0.55 13 0.18 16 0.3 17 -0.18 18 -0.33 19 0.48 2 -0.19 20 0.36 21 0.36 23 -0.15 24 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.19 30 0.08 31 -0.15 32 -0.15 33 0.12 34 0.19 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.68 40 -0.15 41 -0.15 42 0.19 5 -0.65 54 0.27 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.37 61 0.4 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.57 71 0.15 72 0.15 8 -0.36 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 11 cation 1 11 donor 1 12 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 11 17 18 22 23 rings 6 10 13 14 15 20 21 rings 6 22 23 26 27 29 30 rings 6 28 31 32 34 35 36 rings 6 33 37 38 40 41 42 rings 6 9 13 16 17 18 19 rings 42 1 1 0 0 0 0 0 1 2