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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 6.0486 -5.5499 -6.4499 4.5546 0.4186 6.919 -1.5452 -1.1656 -2.7676 1.948 3.1955 2.5045 1.1911 3.436 4.1682 0.9408 0.3246 0.6466 5.8519 0.9524 -0.8246 -0.5858 -0.2636 -0.8799 6.8806 8.2385 -2.7366 -2.3637 -3.2035 -3.5494 -4.4508 -4.7912 -5.2426 -5.0134 -6.8362 3.0903 1.7255 2.892 3.7515 0.5769 1.9172 3.8117 2.9871 3.7089 5.0242 0.5456 1.0054 0.2448 1.1239 1.9012 -1.066 -0.5106 -1.5938 7.0019 5.9684 7.7194 8.8351 8.169 8.7182 -3.1544 -4.7657 -3.7434 -2.0971 -5.7471 -4.0907 -4.8891 -6.1591 -6.9511 -7.8223 1.5963 -2.0846 -0.1955 -0.1334 1.6415 -0.4908 0.4074 2.4681 3.2936 -0.075 -0.8432 1.1108 0.5003 0.6299 -1.2778 -0.9408 -2.0289 -0.6349 0.3966 2.9839 1.5001 -2.8111 -1.4172 -2.5053 -1.913 0.0454 0.2671 2.2968 1.2143 -0.8304 1.0572 -0.9937 -0.049 -3.0049 0.82 1.7757 1.7278 -1.7265 -0.1975 -0.2356 0.8218 1.5015 -0.0192 -2.0305 -1.7204 -2.2976 0.2389 3.5569 3.5286 2.9539 -3.6581 -1.1669 -3.1104 -2.501 -2.1904 -2.133 0.0514 1.066 -0.5882 -1.5393 1.8053 3.5618 4.0367 -3.8093 -3.4694 -2.5435 0.8618 1.7922 0.543 0.861 -0.681 1.1465 0.5664 -1.6508 0.4218 -1.3353 -0.1453 1.3676 -0.8397 -1.3739 0.0064 -2.0588 1.118 -0.2681 -0.0537 -0.6718 1.275 0.628 -1.9059 -1.0111 0.0388 1.9857 1.3676 0.7569 0.1188 -0.728 0.4446 0.1978 -1.0011 0.8266 -0.3799 0.535 -1.6294 2.0715 -0.6437 0.4657 -1.9485 -2.0681 -2.5905 -2.8177 1.6656 1.8694 0.3814 -0.7762 -1.7006 1.8008 -2.5153 -0.9715 -2.4519 -0.4423 3.0134 1.9187 -0.1568 1.2881 1.4261 1.0357 -0.2679 -0.6326 -1.7232 1.5429 1.3908 1.5279 -1.7471 -1.2646 -2.615 2.9316 1.5802 2.4588 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427616000000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 163.2703 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18113621171384468966 10165383 225 16343984689668820997 10930396 42 17242149436352559496 1100329 8 18115312314161403899 11007060 377 17821444686296892992 11578080 2 17843952879282054392 11646440 116 18040159513038968688 12035758 1 18260267464770100968 12166972 35 17313107470552018868 13140716 1 18043256944552388935 13782708 43 18263918857472356794 14068700 675 18339358664333995245 14178342 30 18192439580221854765 14394314 77 18114743729111261077 14787075 74 18339076115837103829 14849402 71 18270399520514023536 14856354 85 18131629019214594615 15183329 4 18408595968798826282 15219462 58 15695508167244680294 15297060 5 18202002127638596915 15849732 13 17095523998362168278 17349148 13 18041003946764659487 20028762 73 18410853304187364423 21033648 29 18130217264118540258 23576562 1 11959143309030194705 25019877 29 18131351912336019766 3178227 256 17676501548616608897 3383291 50 17603308167472793202 392239 28 18342742918364449529 484989 97 17388257003743165811 5104073 3 18125163736145035258 6376802 137 18272374225931835915 9896288 288 18197223551187977217 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 672.79 16.54 3.05 1.77 15.21 0.19 -0.09 -2.98 5.87 -2.23 -0.37 -1.18 0.16 -1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1446.719 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 7 17 161 132 202 61 55 136 154 151 49 114 175 159 72 105 100 73 47 213 144 83 169 201 196 119 125 195 170 140 65 174 48 99 206 31 138 40 91 54 104 166 205 70 102 221 39 212 214 162 187 94 208 18 178 149 95 93 197 188 141 86 139 38 198 58 122 123 16 156 56 182 60 203 43 25 24 219 82 177 152 15 28 41 107 217 79 76 192 64 189 92 216 172 137 89 81 71 26 13 90 97 148 130 157 181 110 194 145 191 117 180 167 36 133 143 106 9 155 116 78 75 45 50 11 67 96 190 88 124 121 68 84 199 158 218 53 147 146 200 128 19 207 179 2 118 44 29 63 163 62 171 87 37 135 34 142 126 134 185 129 220 108 74 168 160 204 183 127 85 113 30 112 153 51 59 5 109 33 35 21 131 173 150 115 111 210 165 22 52 46 57 69 10 20 186 164 32 215 27 193 42 6 4 14 77 211 98 66 101 184 23 1 176 12 209 3 120 8 103 80 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.57 10 0.14 13 0.37 14 0.3 15 0.3 16 -0.14 17 -0.15 18 -0.15 19 0.69 2 -0.36 20 0.37 21 0.72 22 -0.15 23 -0.15 24 -0.15 25 0.3 26 0.3 27 0.31 28 0.41 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.08 34 0.28 35 0.28 4 -0.66 46 0.15 47 0.15 5 -0.84 51 0.15 52 0.15 53 0.15 6 -0.66 60 0.15 61 0.15 62 0.4 63 0.4 7 -0.62 8 -0.62 9 -0.9 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 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 9 donor 4 5 7 8 21 cation 6 16 17 18 22 23 24 rings 6 27 29 30 31 32 33 rings 6 4 10 11 12 14 15 rings 6 7 8 21 27 28 29 rings 35 0 0 0 0 0 0 0 1 3