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Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18409732855126639994 10669705 251 18343306984899208646 10981352 41 18131915970401266638 11386260 185 13695594334880998702 11524674 6 17561083648776088967 117089 54 18128266580120102462 11991303 11 14273745091952669529 12166972 35 17821449071052717236 125118 31 10447938269047085067 13248334 5 17903357344747527973 1361 4 18189899905734508643 13685833 64 18411135831588635680 13782708 43 18186801387393882581 14211702 104 18412267224721583674 14216079 64 18410011048599941923 14251757 52 11167939165087591686 14344974 204 18265052625738862355 14420673 8 18334013935018618195 14556957 393 15213302985039629183 15183329 4 18260269646202251835 15188451 53 18260828185582786924 15230672 131 18041549262162774835 15352257 5 18410013255912659531 15419008 91 18190436372841429637 15510800 12 18271812276811698662 16994733 274 11527948950166484999 1768 124 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59682541 35 18202272611983231904 59682541 52 13840262560103956152 636775 8 18411707548235050710 6441014 3 17120308931852474022 9831232 110 18339082579984145134 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.66 25.54 3.12 1.2 11.43 0.03 0.4 -19.68 -4.75 0.43 0.05 -2.74 -0.82 1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1191.171 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 4 142 153 31 107 51 55 69 35 108 102 6 32 143 100 38 147 103 49 52 89 101 141 66 104 23 33 45 1 96 117 112 127 90 43 28 27 164 73 80 8 163 110 130 131 48 123 129 137 133 98 13 140 94 79 151 15 68 150 12 70 2 63 148 86 81 22 109 65 50 30 77 105 71 125 14 10 146 56 36 135 149 92 157 152 83 84 119 24 37 136 158 75 72 62 76 39 54 41 87 57 116 47 155 3 138 5 132 60 114 58 74 88 144 7 34 19 139 46 160 9 18 42 124 85 82 11 115 120 78 106 61 128 162 121 16 122 64 40 29 53 99 154 134 156 126 20 111 118 93 113 91 44 67 161 95 97 59 21 26 159 25 17 145 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 45 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.54 14 0.09 15 0.1 16 -0.18 17 0.08 18 -0.15 19 0.47 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.9 6 0.09 7 0.03 8 0.12 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 14 17 22 24 26 27 rings 6 6 7 9 10 11 12 rings 6 8 15 18 21 23 25 rings 28 0 0 0 1 0 1 0 1 2