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4.402 4.3588 -8.4058 -0.048 3.0103 2.3479 -5.9569 -0.9432 2.4281 -6.0136 -7.0625 -7.399 -8.3922 -4.7008 -3.8635 -4.2856 -2.1958 -2.611 -3.0331 1.2523 0.0296 3.2064 4.3461 2.8602 5.2603 5.2665 5.8964 4.8694 5.6664 2.5895 2.019 1.7808 0.6398 0.4017 -0.1688 -5.2673 -5.8077 -6.962 -7.0599 -7.5868 -7.483 -8.5862 -9.2118 -4.1757 -4.9056 -2.0215 -2.7209 -0.7227 1.3848 1.0917 6.0762 6.4947 6.0701 2.627 2.2079 0.2087 -0.2162 -3.3059 3.684 -1.4071 -4.2196 -1.1698 2.8208 0.847 5.2371 0.1011 2.167 3.055 -1.0459 0.1886 -1.1334 0.0346 0.6181 1.1143 0.6379 1.6503 1.6304 1.1541 3.1545 2.7065 1.8916 2.1011 4.1314 1.1654 -0.1513 -0.5902 -2.5431 -1.9756 -3.9604 -3.3114 -4.4073 -3.109 -4.2049 -3.5558 -0.9764 -1.9589 -0.6148 1.1517 -0.2869 -2.0508 0.8883 -0.017 1.1194 0.247 1.9985 1.1604 2.1499 2.5312 4.1919 1.3885 0.0465 -2.5184 -2.9611 -4.9145 -2.6025 -4.5581 -0.1843 1.3671 1.171 0.0414 0.6928 0.9031 -0.8318 0.5849 0.1574 -1.1733 -0.2815 1.0739 -0.8028 1.7041 -0.0727 -0.1763 0.8228 -1.5078 -0.8409 0.4906 -1.8401 -1.0957 -0.3159 -0.2259 0.6993 0.4912 0.9605 0.3914 -0.7524 -0.0222 -0.992 -0.0227 -1.1176 1.0223 -1.1676 0.9725 -0.1224 1.8727 0.5013 -1.543 -1.3267 2.3756 2.2951 0.5881 -0.7964 1.8641 -2.3095 1.3184 -2.8813 -2.1668 -1.9864 -1.4082 1.645 -1.3925 -1.8379 -1.9481 1.8838 -2.0274 1.7941 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005FCA6100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.0581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 57 18188506777780151771 10316853 100 18408889542392064574 10653451 467 18333452057804909059 117089 54 18195813964359407870 11828042 200 17907871600626662118 12925494 130 18337672039209294482 13383668 40 18335419003631328037 1361 2 18410571782228841648 13751561 76 18341907289822998918 14028597 1 17775015596117073289 14918310 93 18187074040597191353 14940108 7 17843394330762762395 15001296 14 18336254755861777082 15150948 74 18408325514734285140 15264996 151 18189616038477156898 15320467 1 18411134727845441510 15347590 135 18059840784853041384 15483637 11 18049719925672731034 15890870 6 18334019389342552894 16112460 7 18343023319852589104 17852330 134 18121193439567870365 19301679 30 18341051826668997909 20156587 191 18116704116311785245 20764821 26 18410004464578906574 21133410 38 18128525153734747719 21133410 62 18115295675289665182 21133410 90 17418088863017243074 373842 8 18409453583114594723 463206 1 18267021666078902334 5047190 2 18200297931570034127 5309563 4 18195525888038626812 5776283 40 18337965588451332476 6176135 31 18267011946230516096 636783 129 18270134448480867267 86090 222 18260552199532108842 9831232 110 18113615690452772837 9961470 85 18267585899652824619 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 736.44 18.8 7.31 1.39 38.31 0.82 -0.06 3.71 3.62 -10.97 1.09 0.62 -0.07 2.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1550.531 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 415.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 98 70 139 87 153 66 23 93 189 65 40 83 101 173 127 147 169 138 42 91 18 49 141 24 71 190 166 136 140 67 12 121 158 151 35 171 36 152 192 57 187 61 53 100 116 54 58 175 64 168 137 114 29 113 50 68 178 110 193 181 106 188 143 25 191 163 43 118 180 7 60 73 149 69 75 102 38 157 77 184 37 156 27 161 135 79 8 126 62 5 167 162 80 88 122 186 78 14 76 99 74 32 96 154 130 47 183 146 144 109 85 51 104 72 82 185 172 30 52 86 165 45 148 21 59 31 177 33 97 170 176 174 182 41 155 90 159 179 16 46 89 48 63 150 129 6 115 95 44 81 13 4 132 117 94 105 107 134 92 19 56 103 142 160 2 22 111 108 55 39 164 123 9 20 120 3 84 34 112 131 28 119 26 10 11 15 128 125 17 124 133 145 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 49 1 -0.18 10 -0.55 11 -0.42 12 0.37 13 0.37 14 0.28 15 0.28 16 0.1 17 -0.15 18 -0.15 19 0.12 2 -0.24 20 -0.15 21 -0.15 22 0.36 23 0.57 24 0.62 25 0.12 26 0.77 27 -0.11 28 -0.01 29 -0.15 3 -0.08 30 0.1 31 -0.15 32 0.1 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.18 4 -0.16 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.57 8 -0.57 9 -0.84 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 5 2 11 24 25 26 rings 5 3 28 29 30 31 rings 6 16 17 18 19 20 21 rings 6 32 33 34 35 36 37 rings 6 5 9 12 13 14 15 rings 37 0 0 0 1 1 0 0 1 2