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037CBA2600000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 141.1866 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 18050859015978262319 10864689 126 18260824844673873691 11297750 10 18268700624708591632 12758862 65 18201162070036472903 131258 43 18197804179073581140 13540713 4 18267565936719004077 13782708 43 18340771451335628071 14955137 171 18412266112689116191 15219648 65 17749666281864675871 15297060 5 17912923074475976024 15324884 4 18121748713133052693 15815584 197 17899378040044953001 16990366 60 18260547805586211275 17980427 26 16269071754070311608 1979834 28 18269828860655897193 21049683 271 18341899567734966428 21639891 77 17909821042998820184 22149856 69 18128553720791283051 2260408 40 18271801384758363325 23559900 14 18334018315753235159 24771750 20 17754192077968077996 563151 74 17130974507572230211 9962374 69 17917699215584913895 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 798.58 16.97 6.41 2.64 41.51 3.08 -1.07 -21.83 -2.22 -8.76 1.81 -3.88 1.18 4.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1726.421 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 438.9 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 2 43 66 103 160 189 127 111 21 105 122 83 75 85 137 170 145 128 125 130 148 186 132 91 107 159 86 38 171 157 101 142 134 56 12 138 116 113 22 164 50 55 92 183 155 172 14 9 41 184 29 20 35 108 158 81 153 72 174 123 7 96 60 58 143 115 126 37 176 61 112 131 190 173 46 30 36 146 163 161 34 135 49 69 118 168 32 89 27 40 52 18 77 167 185 139 152 121 57 188 151 150 16 149 47 114 48 84 175 144 45 166 104 74 42 95 59 162 65 17 117 70 120 156 8 62 23 13 169 97 88 133 10 68 24 94 11 80 100 53 82 187 28 15 193 191 102 78 6 67 4 64 99 54 119 129 141 63 165 182 3 106 73 124 26 39 178 51 33 25 44 90 136 179 76 5 140 181 93 147 71 177 19 79 109 98 180 154 110 31 87 1 192 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.57 10 0.18 11 0.06 12 -0.09 13 -0.24 14 0.06 15 -0.2 16 0.6 19 -0.11 2 -0.65 20 0.66 24 -0.18 25 0.57 26 0.08 27 -0.15 28 0.09 29 -0.15 3 -0.36 30 -0.15 31 0.42 32 0.08 33 -0.15 34 -0.15 35 0.17 36 -0.15 37 0.17 38 0.28 39 -0.15 4 -0.57 40 -0.15 41 0.14 5 -0.57 50 0.15 6 -0.36 60 0.15 61 0.15 62 0.5 63 0.15 64 0.15 67 0.15 68 0.15 69 0.15 7 0.33 73 0.15 74 0.15 8 -0.62 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 acceptor 3 11 17 18 hydrophobe 3 2 4 20 anion 4 14 21 22 23 hydrophobe 5 7 9 12 13 15 rings 6 28 29 30 32 33 34 rings 6 7 15 19 24 26 27 rings 6 8 35 36 37 39 40 rings 41 0 0 0 0 0 0 0 1 1