66875463 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 16 9 8 8 8 8 7 7 6 6 6 6 6 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 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 16 16 17 18 18 18 19 19 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 28 28 28 29 29 30 30 32 32 33 33 12 14 34 9 20 17 18 31 59 31 10 11 40 12 15 10 12 35 36 37 13 38 39 16 19 15 24 25 17 41 22 21 31 42 23 43 29 30 28 44 45 23 46 47 26 48 27 49 27 50 51 52 53 54 32 55 33 56 34 57 34 58 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 9 3 10 12 35 3 1 18 4 21 31 42 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 -4.6231 0.8203 -1.5514 5.0703 5.6946 7.0316 0.0197 -4.1565 -2.0927 -1.4121 0.6701 -3.5842 2.1439 -5.9793 -5.5305 2.9246 4.3031 4.7652 2.7417 -0.9615 4.3697 4.9009 4.1202 -7.3424 -6.4815 -8.2627 -7.8401 5.4802 0.3837 -1.7046 5.9575 0.9857 -1.1027 0.2425 -1.9164 -1.8604 -1.5849 0.2223 0.4954 0.1869 2.4588 3.9355 2.1476 3.5075 4.058 5.9742 4.5857 -7.6797 -6.1623 -9.3226 -8.5704 5.1216 5.8044 6.3502 0.9685 -2.756 2.0333 -1.6816 6.4641 0.6889 -5.0958 -0.6191 1.0425 -2.4016 -0.5684 1.5799 0.2936 0.3206 1.6847 2.878 0.4129 2.8115 0.6511 0.4279 1.9518 1.889 -0.3411 3.6084 -1.7334 -0.8468 2.6859 3.5455 0.8079 0.3594 0.7358 0.5145 -0.7249 -1.9992 -2.6033 -1.0765 -3.1351 -3.7393 -4.0052 -0.012 2.4118 2.0436 3.6135 3.2446 1.2488 1.3429 -0.5245 4.2829 -0.2755 -1.8963 2.6404 4.1655 0.9809 0.1869 0.8544 0.4615 -1.0743 0.314 -1.3305 -1.3251 -2.4175 -3.3413 -4.4182 -2.8947 1.497 1.6102 -0.5243 -0.8324 -0.0564 0.1043 0.4669 -1.0087 0.4032 0.2363 0.2788 0.1665 0.4961 0.433 -0.8722 -0.2765 -0.0729 -0.7576 1.4726 0.0071 -2.1461 0.9035 1.6765 0.7317 -1.9133 -0.3169 -1.6231 -3.1838 -0.2493 0.8051 -0.1841 0.2922 1.3464 1.09 1.4374 0.925 -0.7868 0.9593 -0.7412 1.4171 -1.0469 -0.0601 2.0834 -2.5091 -2.0881 1.0668 2.437 1.7491 -2.9373 -0.1072 -2.4259 -4.1575 -3.2993 -2.9127 -0.8695 1.0054 0.0932 1.9655 0.2999 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FC704700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.9664 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.11 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11456790 92 18262516992514568410 11828532 37 18337681905007337294 11991303 11 17749397022239580707 12202916 173 18201440247390365214 12597179 24 18113896096457114539 12925494 130 18336826497888079946 13533116 47 17775005712775365048 14725015 67 18340483366593672184 15183329 4 17846785126160666997 15274700 259 17677036938323983599 15320294 125 17895459368594780122 15328829 1 17560251219789458273 15351339 4 18264773143420365602 15890870 6 18260833670604761630 15927050 60 18339072796471280555 19301679 30 17469329591720917171 21049683 118 18114729538417840842 21279426 13 18340492256854046087 21781051 124 17822871869495613561 22223350 30 18189910874954739250 23559900 14 18198908196428589640 27425 322 17314229058728784568 340366 18 17896602975686543317 404807 14 15620078164658833598 4073 2 18125437764065978568 437795 51 18335708243497342083 5385378 56 18408882924359340017 57307002 29 18043837435600725358 59755656 215 18335136475965792101 6371380 46 18410013256139487008 6669772 16 18411128173413838619 6679774 75 17894898638348258226 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.84 19.92 5.02 1.82 21.39 3.63 -1.07 -7.04 -8.26 -6.43 3.75 -0.9 0.51 2.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1412.355 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 70 133 54 7 97 80 128 82 225 57 238 111 16 151 45 34 73 69 188 230 51 24 90 28 233 158 202 246 72 146 106 197 174 217 126 87 63 215 195 206 226 95 65 60 85 147 41 8 116 15 183 123 198 136 214 25 81 84 152 205 101 26 243 168 137 121 43 154 91 122 175 102 207 222 148 92 13 50 180 96 66 220 139 155 203 53 172 46 177 179 78 218 160 242 39 204 55 79 239 161 105 213 32 100 44 162 229 156 189 108 163 75 244 140 134 83 141 118 130 27 194 19 145 236 94 165 64 110 61 210 56 52 99 164 40 209 228 143 182 59 115 224 22 112 132 167 29 199 35 169 127 153 240 114 247 120 176 125 150 196 170 190 11 248 124 58 221 129 48 186 149 71 245 187 9 119 23 216 37 166 171 200 232 192 191 2 77 223 231 98 33 6 74 10 109 201 212 89 18 144 142 30 135 67 20 21 208 68 113 107 12 184 31 104 103 219 49 131 227 17 5 47 88 86 138 93 76 14 235 4 3 211 38 185 178 234 193 157 36 241 62 181 42 237 117 159 173 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.08 10 0.27 11 0.41 12 0.2 13 -0.14 14 0.04 15 0.23 16 -0.15 17 0.08 18 0.34 19 -0.15 2 -0.19 20 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.66 32 -0.15 33 -0.15 34 0.19 4 -0.36 40 0.36 41 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.5 6 -0.57 7 -0.9 8 -0.57 9 0.46 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 3 5 6 31 anion 5 1 8 12 14 15 rings 6 13 16 17 19 22 23 rings 6 14 15 24 25 26 27 rings 6 20 29 30 32 33 34 rings 34 2 0 2 0 0 0 0 1 1