68898877 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 12 12 12 13 13 14 14 15 15 17 18 18 18 19 20 20 21 21 22 22 23 11 16 10 11 12 7 31 32 16 18 35 19 22 8 11 24 9 25 26 10 13 14 16 27 28 15 29 17 30 17 33 34 19 36 37 20 21 38 23 39 23 40 41 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 7 4 8 11 24 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 3.1058 -0.2882 1.7931 5.0581 -1.5953 -3.8826 3.7897 4.0324 2.7144 1.6365 2.8993 0.7724 2.5903 0.4413 1.3938 -0.404 0.3208 -2.8701 -3.5902 -3.9128 -4.5784 -4.53 -4.8964 3.2784 4.6086 4.6055 0.4894 1.1656 3.4297 -0.4285 4.8897 5.6593 1.3016 -0.6129 -1.5866 -2.709 -3.4757 -3.6646 -4.8492 -4.7549 -5.4149 2.5844 1.8951 0.6948 1.2569 1.7779 0.6975 0.5525 -0.8406 -1.4983 -0.7245 1.3812 1.4494 -2.891 -1.3781 -3.5205 1.7156 -2.7644 2.0682 0.8184 -0.1301 -1.2768 -0.4303 -1.4374 0.4877 -0.8005 -1.4346 0.9168 2.4237 -3.4921 -0.8462 2.1496 0.7222 -4.5985 -3.2525 1.6153 2.7223 2.6185 0.004 -2.0435 -0.5074 -2.323 0.1796 -0.8682 0.5333 -1.0976 1.0499 -1.2975 -0.9155 -0.3579 -0.068 0.3961 0.004 1.2562 -0.1793 0.7382 0.1518 0.3414 0.6105 0.4338 0.0168 0.9738 0.5549 -1.6673 -0.7891 -1.885 0.5757 -1.0807 2.1704 1.5672 -0.5195 1.108 -1.5602 -1.7234 0.0602 0.8753 2.0527 -0.4305 1.162 2.0213 1.2745 -2.726 -1.1382 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041B503D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.2251 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17261268976732540088 10319688 67 18127951201093076688 10616163 171 18270683052557626075 108634 29 18339655545690939750 11387372 6 11665375646108350020 12553582 1 18343015601964851537 12596599 1 17700707159230620667 12788726 201 17416124963388377449 13224815 77 18409728439619918467 13402501 40 18117287054568176971 14617045 38 18410579509313044995 14787075 74 18059576957253117512 14931854 50 18411978074807413191 15537594 2 18202008728918329931 173720 79 18041830822954389928 17492 54 18186811309158551380 19591789 44 18411421713138443074 20291156 8 18272082752440123035 21054139 6 18412825794156405990 21634736 98 18195812860014716586 221490 88 18265060136849874178 22393880 68 18339928099814595084 23379529 103 17555181246382130094 235170 7 17822002112753391789 23559900 14 18195234529835616849 238 59 18409168809460088818 2871803 45 18411976979595818789 3737641 26 18341625793297422859 4280585 95 17547573678380190022 46194498 28 17677046975478080789 484989 97 18264784310188018546 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.67 10.04 3.45 1.17 6.49 1.71 -0.21 0.27 -3.53 -2.06 0.42 0.77 -0.16 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 949.163 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 11 85 169 195 182 26 44 29 231 20 198 43 46 102 63 189 205 221 66 215 171 213 59 69 194 210 28 127 217 110 214 190 230 148 227 145 107 199 17 67 16 65 86 204 143 200 57 201 228 112 224 78 209 186 135 49 234 19 178 9 136 106 52 236 150 22 38 99 226 90 172 238 111 128 166 64 73 6 237 117 101 13 123 155 40 158 18 196 207 125 61 25 184 240 100 140 23 165 229 79 93 212 89 202 55 14 181 115 103 163 232 95 33 60 21 39 92 76 10 239 121 133 160 218 142 223 161 96 183 185 132 206 146 173 30 50 151 42 187 157 211 130 77 159 131 222 58 141 87 153 216 235 156 149 126 7 191 56 80 137 2 225 109 105 4 37 75 71 3 233 74 24 97 48 70 180 154 147 129 197 114 167 51 5 139 12 53 119 83 219 8 35 168 138 124 47 15 27 34 41 72 192 81 36 203 174 170 175 82 176 62 88 152 54 45 84 220 94 32 104 116 31 188 179 98 91 108 68 193 177 164 122 118 208 113 162 144 120 134 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.12 11 0.57 12 0.36 13 -0.15 14 -0.15 15 -0.15 16 0.57 17 -0.15 18 0.44 19 0.17 2 -0.57 20 -0.15 21 -0.15 22 0.16 23 -0.15 29 0.15 3 -0.48 30 0.15 31 0.36 32 0.36 33 0.15 34 0.15 35 0.37 38 0.15 39 0.15 4 -0.99 40 0.15 41 0.15 5 -0.73 6 -0.62 7 0.33 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 acceptor 6 3 7 8 9 10 11 rings 6 6 19 20 21 22 23 rings 6 9 10 13 14 15 17 rings 23 1 0 1 0 0 0 0 1 8