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-0.2486 3.4443 1.1584 0.7051 -1.1978 -0.0603 -2.7444 0.7416 0.3173 -2.8589 -0.838 -0.6997 -2.0602 -1.3059 -0.7671 -1.4679 -1.1081 -3.2776 -0.1706 -1.5522 2.1359 0.7256 2.6033 1.7253 1.3979 -0.6902 0.2914 1.7295 1.0354 -0.5856 -2.4945 -1.9836 -1.9899 2.3078 2.4973 3.4917 1.6293 -1.2405 3.8636 3.7435 3.8998 1.6919 1.6804 0.351 0.8484 -1.8463 -3.3927 0.7619 1.0351 -2.58 -3.9139 -0.4013 -1.6355 -0.9018 -0.0441 -2.5609 -0.7007 -1.8476 -2.6792 -3.2732 -4.3107 -0.3595 -1.1345 0.2793 2.778 -2.6164 0.952 1.2197 3.6091 1.04 2.4726 1.3168 -2.9207 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0445D1A500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 104.1073 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12422481 6 18271806791858451267 12655387 17 17894908474619456041 13947930 73 18049420579790347602 14004853 49 18124300865085630928 15001296 14 18113894961837103833 15264996 154 18116169916236284502 15781502 409 17828512445439435046 19319366 153 17248375016453018285 20764821 26 18272077275940408436 21792965 20 16808730800289036691 3493558 16 17415582925176792947 550186 83 18189906481398491628 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 767.39 13.01 6.32 3.28 6.57 3.32 -0.08 -3 -9.4 -2.14 3.14 -0.23 -1.64 3.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1531.084 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 451.8 Conformer RMSD 7 2012.11.26 1.8 Diverse Conformer ID List 6 2012.11.26 1 154 192 77 91 139 204 109 160 60 166 44 180 89 187 148 17 169 168 79 5 181 66 115 134 104 114 68 12 131 103 206 202 96 22 92 151 170 152 43 179 203 125 197 158 21 186 135 56 84 40 61 23 112 87 62 128 25 86 156 116 136 127 108 76 30 177 53 130 191 122 120 147 137 11 57 121 165 85 75 82 198 19 50 88 28 173 102 201 123 144 93 199 31 13 39 171 71 150 45 106 16 59 145 46 7 164 67 42 183 196 189 24 176 15 70 37 146 163 111 2 118 94 190 149 80 132 3 110 161 142 36 29 129 72 162 133 20 34 184 81 205 155 167 188 159 143 178 117 35 200 182 195 194 113 99 48 98 73 74 83 101 49 105 54 33 185 172 100 32 69 4 174 55 97 41 157 193 107 119 138 95 47 26 58 52 65 153 124 18 6 90 63 14 126 38 140 10 8 51 78 9 175 64 141 27 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.68 10 0.14 11 0.45 14 0.2 15 -0.28 17 -0.29 18 0.14 19 -0.14 2 -0.57 20 -0.14 21 0.14 22 0.14 23 0.42 24 0.14 25 -0.15 26 0.14 27 -0.29 28 -0.29 29 -0.14 3 -0.43 30 0.71 31 -0.29 34 -0.15 35 -0.29 36 0.14 37 -0.14 38 0.71 4 -0.65 5 -0.57 52 0.4 56 0.15 6 -0.57 60 0.15 66 0.15 7 0.28 70 0.15 71 0.15 72 0.15 79 0.15 80 0.15 83 0.15 87 0.5 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 32 hydrophobe 1 39 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 30 anion 4 21 24 27 28 hydrophobe 6 3 22 23 35 37 38 rings 39 7 6 1 5 5 0 0 1 7