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1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 11 2 12 13 47 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 70 71 72 73 74 75 76 77 78 79 80 81 82 -10.4477 5.8685 0.6375 1.9289 -4.8934 10.4867 7.8159 9.9654 6.8813 -9.9761 4.8112 5.5109 4.0415 6.6782 7.5407 2.6841 4.6855 1.971 2.6151 3.9724 -1.6387 -0.2132 7.2743 8.6212 -2.6112 9.4353 8.0883 9.1687 -4.043 -6.026 2.6615 -8.3342 -6.6431 -6.563 -7.7972 -7.7171 10.6891 6.6932 -9.5279 9.5944 -11.5624 -11.1427 -12.7245 -11.9152 -13.4709 -13.0733 4.1464 4.8748 5.873 2.1949 5.7442 4.538 -1.9395 -1.6697 -0.1616 0.0946 6.4364 8.7895 -2.5601 -2.3255 -4.0682 -4.3602 1.9612 3.0393 3.4538 -6.274 -6.0825 -8.2658 -8.0668 9.8474 10.9233 11.5663 6.8338 5.7561 6.6245 10.3235 9.6046 8.6034 -13.041 -11.6138 -14.3739 -13.6664 1.5623 -1.746 -3.1425 -5.5399 -1.9867 2.8874 3.7218 4.385 -0.756 1.2431 -1.2681 -0.3898 -2.4034 0.0064 1.1563 -2.2523 -3.6057 -3.3033 -4.5055 -4.6567 -2.6928 -2.8546 1.909 1.4884 -2.3963 2.573 2.9938 3.3258 -2.2768 -1.2623 -6.7341 0.2072 -1.3684 -0.4215 -0.6338 0.3132 2.067 3.3152 0.9664 5.6561 2.2647 1.9873 3.0076 2.4719 3.4754 3.2121 -0.6738 0.4425 -0.9389 -1.3051 -3.7417 -5.5599 -3.6061 -1.8898 -3.6778 -1.9294 1.6173 0.876 -3.1857 -1.4686 -1.4778 -3.22 -7.4489 -7.1906 -6.5652 -2.0326 -0.3316 -0.7402 0.968 2.1338 1.0335 2.4601 2.3134 3.4085 4.0057 6.3955 5.6362 5.9493 3.2171 2.2721 4.0525 3.5841 1.5866 1.6405 -0.9621 -1.5415 1.365 1.5743 -2.3127 -0.6964 1.6491 -0.929 0.7951 -0.2195 0.1723 0.6211 0.2765 -0.1115 -0.12 -0.6878 -0.9802 -0.6963 -0.3695 0.1389 -0.8674 1.0936 0.7666 0.7671 -1.1939 -0.3766 0.2641 1.0972 -1.8088 0.5539 -0.1493 2.072 -0.4208 1.8004 2.7234 -3.0928 0.2733 -0.1676 0.4743 -0.8302 0.7371 -1.908 -0.3473 -1.6535 1.4362 -0.5273 -1.095 0.1003 0.0836 -0.8978 -0.898 -1.1166 0.862 0.6388 -1.4862 1.9721 1.527 1.278 -0.4885 -0.1957 -2.2534 -0.8875 -2.546 -0.925 3.0425 -1.3963 2.5927 3.4213 2.4465 3.2481 -3.513 -2.5333 -3.9401 -0.5102 0.9267 -0.5284 1.7543 -2.9324 -0.1658 -2.4845 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412237F0000001F Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 179.5054 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.143 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10029044 110 18412544289552871883 10533779 1 18271805748429429008 11421887 45 18058442270255021432 13553643 46 17894906351961620037 19841028 212 7853576795052010110 20105231 36 9943514221110259603 2026 5 9151183034219129275 20982279 24 10591754421058763239 21057603 308 18060706103949430409 21362267 2 18189046518225741973 22899556 105 11023839339725191191 25242607 90 11891324396774150050 2851757 41 8935001486309216041 4516262 110 18273217490847134383 45270241 37 18129947771843025391 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 899.46 61.73 8.63 2.04 136.08 5.67 -0.23 -108.96 1.75 -20.58 -5.32 -1.84 -1.21 2.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1945.439 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 497.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 31 26 113 59 79 162 37 145 122 146 66 20 63 186 125 78 5 167 2 152 169 84 22 187 38 7 91 94 181 51 190 50 117 55 182 176 107 47 98 96 136 159 87 62 101 130 191 141 102 83 172 174 110 163 80 53 43 171 173 57 149 74 100 64 164 158 115 126 168 180 155 147 71 184 92 144 105 108 18 161 157 137 156 189 39 175 109 75 58 188 124 28 23 103 132 36 133 69 138 81 170 127 99 93 48 52 151 15 119 183 86 150 19 30 73 129 153 120 77 121 131 65 8 44 114 35 49 45 95 33 27 177 67 10 111 166 72 25 40 89 70 134 118 135 56 123 61 6 104 154 85 142 128 29 21 14 160 3 46 178 68 97 42 185 12 179 82 60 106 24 139 116 88 9 13 143 1 4 140 76 148 32 41 112 54 11 90 34 16 17 165 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 -0.08 10 -0.57 11 0.42 12 0.06 13 -0.14 14 0.3 15 0.09 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.22 20 -0.15 22 0.28 23 -0.15 24 -0.15 26 0.08 27 0.08 28 0.08 29 0.28 3 -0.36 30 0.08 31 0.28 32 0.05 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 0.28 39 0.33 4 -0.36 40 0.28 41 0.04 42 0.23 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.36 50 0.15 51 0.15 52 0.15 57 0.15 58 0.15 6 -0.36 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.36 79 0.15 8 -0.36 80 0.15 81 0.15 82 0.15 9 -0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 10 39 41 42 rings 5 2 9 11 12 14 rings 6 13 16 17 18 19 20 rings 6 15 23 24 26 27 28 rings 6 30 32 33 34 35 36 rings 6 41 42 43 44 45 46 rings 46 1 0 1 0 0 0 0 1 2