67694199 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 16 8 8 8 8 8 8 7 7 7 6 6 6 6 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 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 18 18 19 21 21 22 22 23 23 24 24 25 26 27 27 28 28 30 20 29 15 19 18 23 17 20 29 31 13 15 17 11 29 41 31 49 50 12 20 32 14 33 34 18 35 36 21 22 37 38 17 19 24 39 40 27 25 42 26 43 25 26 28 44 45 46 30 47 30 31 48 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 11 9 12 20 32 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 -6.6936 3.436 0.3767 3.181 -7.2012 -4.6382 4.5046 2.6889 -4.2669 5.0975 -4.8871 -4.7112 2.2176 -3.3691 2.428 3.5434 3.1173 0.7146 3.6966 -6.3423 -3.1748 -2.3073 -0.8574 3.848 -1.919 -1.0515 4.1791 4.3097 -5.0267 4.4786 4.6286 -4.4615 -4.8824 -5.4778 2.7163 2.5146 2.4106 1.4487 0.3978 0.2317 -3.2645 -3.9951 -2.4446 3.7298 -1.8179 -0.2273 4.3168 4.8404 5.2325 5.3336 2.4726 -0.9943 -2.864 -1.7231 -0.0934 4.0461 3.0612 -2.3741 1.7541 4.3694 0.4607 -0.4124 -3.7044 -1.0598 -1.8955 -0.1697 -1.4868 -3.7261 0.004 0.754 -2.3121 -0.4125 -2.2698 0.8755 -2.9172 -1.0175 1.2116 2.0905 2.8931 2.2571 3.1829 0.0055 0.1711 -1.199 -4.0142 -4.4024 -2.7446 -1.4015 -4.7455 -3.42 1.8259 -2.8283 0.5625 0.7377 -3.9045 -0.5087 1.3468 3.1686 4.553 5.1444 -0.6779 -2.4495 1 1.5457 -0.8956 -0.2406 2.3306 -0.6373 -0.2687 0.5431 -0.4385 0.8014 -0.2897 0.854 -1.9852 -0.1744 0.3439 -0.0788 -1.551 -0.6978 0.271 1.4859 0.9525 0.7021 0.3203 1.5353 -2.0551 0.1935 -0.3568 -1.1815 1.0993 -1.3399 1.7166 0.8229 0.636 -1.0795 -2.6759 -2.0095 0.1692 -1.0157 -0.124 -0.221 1.9458 1.7738 -0.1204 2.028 -3.1245 -1.6416 -0.4426 1.155 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0408EE7700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.4518 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18270696379715006562 10675989 125 18339643330524219625 10842077 115 17027094650535071149 10928967 22 11455630771614110271 11331351 85 17109869051450100099 11720765 8 18128548055244343806 11828042 207 17687432725754501973 12047536 79 12251902590667758247 12422481 6 16588014676624381903 12633257 1 15068624932525094746 14187579 7 18269275673680344569 14251764 30 9222965784646593272 14468879 13 18115039583522174963 14739800 52 18041551443710866371 15082195 135 18269552737567016643 15721738 15 18129666287863753579 15979999 66 17838060303995133030 16708801 149 18113620062803645365 16988056 13 18196094339940561406 19053607 189 18187931711027824692 20715895 44 18336542716307884483 21049683 118 17241048700363303419 21388113 180 18411701010419327457 21968339 14 17775004596615968472 23559900 14 18200322021983970666 2838139 119 18262232215050949803 34797466 226 18130791136205521303 376196 1 18409172116569965834 3862424 121 15840973599413820637 44249763 50 17986383614736755825 44317340 157 18268717121846871699 508180 173 17976275546882346290 5223283 242 17195469395063520319 550186 72 18191592054863125795 550186 83 16298681494409838692 56633871 153 10737283576123136857 57091435 61 18187365394241542131 5951187 136 18342177722121786430 6036956 94 17324645973471508797 9849439 229 18261951963459540706 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 591.66 16.53 5.51 1.78 19.99 1.72 0.27 17.9 3.4 -2.99 -0.84 -2.31 0.23 3.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1276.304 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 198 158 122 97 161 233 35 73 111 120 142 22 96 130 6 146 33 29 66 40 62 101 50 136 199 43 117 210 209 93 143 211 231 187 223 154 217 64 26 191 59 134 76 65 107 184 124 42 216 79 208 31 38 224 179 12 140 155 11 10 193 49 197 147 60 48 77 138 16 153 30 123 166 72 228 82 182 206 36 183 86 131 168 177 75 141 195 129 28 45 204 128 24 57 194 71 126 162 18 114 125 157 118 139 25 9 113 163 116 15 106 181 61 169 52 34 149 196 218 55 100 220 102 229 69 19 152 104 23 95 227 63 53 221 207 230 109 176 185 178 205 167 172 70 27 14 105 232 103 21 121 212 67 108 135 201 145 119 203 214 174 188 173 213 219 80 165 170 85 68 189 171 175 133 54 225 115 3 39 156 37 88 226 78 192 4 98 41 92 32 84 74 46 137 160 99 8 186 13 112 150 89 17 190 83 51 132 2 47 222 20 148 81 110 200 90 164 58 5 151 202 44 94 144 87 91 180 159 7 215 127 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.28 10 -0.8 11 0.36 12 0.14 13 0.3 14 -0.14 15 0.58 16 0.09 17 0.54 18 0.28 19 0.08 2 -0.36 20 0.65 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.77 3 -0.36 30 -0.15 31 0.54 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.57 50 0.37 6 -0.57 7 -0.57 8 -0.66 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 9 donor 5 1 9 11 20 29 rings 6 14 21 22 23 25 26 rings 6 16 19 24 27 28 30 rings 6 2 8 15 16 17 19 rings 31 1 0 1 0 0 0 0 1 8