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-3.0302 -2.3462 -2.015 -2.2717 -3.7001 1.5535 -2.4113 -1.4691 0.447 0.2166 0.0478 -0.1819 -0.2672 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04299AAA00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.0695 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.972 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18335973260011876643 11007060 377 18273204306188273577 11377469 6 17243872455949173175 11411753 29 18128828623887346258 11578080 2 18265355957096878006 11621639 183 17914586532621630888 11991303 11 18334297569946972023 12539747 72 18130788911570691565 13540713 4 17917429895349124448 13726171 33 18189068641180810220 15131766 46 16371866208257463060 15183329 4 15626221273615301404 15328829 1 17168721854440408303 15357212 105 18266756851059773980 15392192 104 17386301908659139281 21033648 29 17988071292714538980 21223535 225 16700630995205448609 25223398 141 18270414905012447110 4058900 60 18123765162161563969 4408954 64 17319041681638563139 44880168 125 18040993995805872966 508180 173 16486415360862980216 5912855 24 17240770648079771314 59755656 520 18410007707147099487 6086070 43 17489591134895146958 6697151 62 16629699344857115422 7288768 16 18339914940556727543 9658208 31 18413387631170030464 9981440 41 17988343945232805551 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 789.39 17.96 5.25 3.23 7.95 6.27 -0.61 -17.07 -0.55 -13.08 -1.98 6.01 0.11 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1669.112 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 441.1 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 3 160 101 179 196 133 173 203 142 98 209 69 184 110 13 154 2 103 170 178 220 82 216 197 43 144 218 176 127 163 210 182 190 194 164 125 54 153 217 171 186 204 155 208 48 139 187 137 45 175 143 112 10 198 211 191 159 121 21 193 161 128 177 168 199 27 74 93 185 23 174 136 50 116 135 169 8 77 131 138 72 151 111 207 84 130 158 195 76 49 219 80 36 134 79 100 108 189 38 115 205 29 90 192 26 61 206 47 107 34 213 165 88 73 201 156 126 68 24 99 59 118 75 129 15 35 162 109 96 188 94 147 53 11 20 114 180 91 87 40 141 7 181 166 97 157 214 17 56 102 200 5 132 41 58 172 167 62 46 32 146 42 145 39 19 78 106 117 71 215 1 123 150 86 140 64 55 95 52 122 119 44 66 81 104 4 63 212 105 6 60 124 120 183 148 12 65 70 22 83 89 18 28 57 149 85 14 67 92 152 37 9 113 51 30 33 202 25 31 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.18 10 0.33 13 0.27 14 0.27 15 0.57 16 0.27 17 0.27 18 0.42 2 -0.18 23 0.3 24 0.3 25 -0.14 27 0.3 28 0.28 29 -0.15 3 -0.56 30 -0.15 31 0.54 32 0.18 33 -0.15 34 0.09 35 0.18 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 5 -0.57 6 -0.81 62 0.36 63 0.37 7 -0.9 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.73 80 0.15 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 donor 6 25 29 30 32 33 35 rings 6 3 9 18 24 27 28 rings 6 34 36 37 38 39 40 rings 6 6 13 14 20 21 22 rings 6 7 10 11 12 16 17 rings 40 2 0 2 0 0 0 0 1 2