53383103 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 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 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 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 12 12 12 13 14 14 15 15 15 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 28 28 29 29 30 30 31 32 32 33 33 34 9 11 6 10 11 9 12 42 13 16 7 9 35 8 36 37 14 38 39 13 18 16 15 40 41 20 22 23 17 43 44 21 19 45 46 24 47 26 48 49 25 50 29 30 27 51 28 52 25 53 54 55 56 57 31 58 31 59 32 60 33 61 62 34 63 34 64 65 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 6 3 7 9 35 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 0.548 0.0228 0.1387 -0.9965 -1.4856 0.982 2.2912 3.1058 0.1729 -0.1983 -0.2897 -1.9159 -0.9903 4.3581 -2.9722 -1.2001 -3.7914 0.2443 -4.8253 -1.326 -1.7819 4.3318 5.5425 -0.0964 -0.881 -5.6644 5.4901 6.7007 -2.6012 -1.509 6.6744 -3.1477 -2.0554 -2.8749 1.2867 2.9059 2.1122 2.5137 3.3708 -2.3832 -1.3562 -1.2211 -3.6348 -2.4882 -3.1373 -4.2972 0.8566 -4.3271 -5.4888 -1.9435 3.4143 5.5748 0.2519 -1.1479 -6.3972 -6.2074 -5.0363 5.4695 7.6228 -2.8188 -0.8694 7.5762 -3.7854 -1.8423 -3.3001 1.868 -0.9098 0.891 2.7612 -0.6669 1.695 0.9809 0.5254 2.0937 1.3778 -0.3638 3.2722 0.5726 -0.2058 2.238 -1.1162 1.8177 2.6221 0.7524 1.0168 -2.4123 -1.5889 0.5015 3.0545 2.2514 0.356 -2.265 -0.1743 -2.4778 -3.5678 -1.5577 -3.699 -4.7888 -4.8544 2.6459 1.6666 0.1265 -0.1348 1.3922 4.1689 3.5684 2.9135 2.658 1.3558 1.4151 2.6947 3.3142 -0.1338 1.135 0.3979 -2.1505 1.5795 4.019 2.5853 -0.406 1.2176 -0.0561 -3.342 0.3764 -1.5855 -3.5312 -2.0839 -3.7497 -5.6888 -5.8052 -2.9264 -1.147 0.33 -1.4428 2.0326 -0.5474 -0.904 0.3146 -1.7777 1.6226 -0.0954 -2.4324 2.4485 -0.1007 -2.8026 0.8527 -1.5823 2.0999 -1.9463 3.7355 0.4338 -0.2784 -0.3068 3.3829 4.2019 -0.742 -0.6623 -0.6906 -0.6932 1.1658 -0.8684 -1.0883 0.7708 -0.3562 -0.116 -1.5049 -1.5671 0.9593 0.9331 -2.012 -3.326 -0.4645 -3.5684 -3.2396 -0.8 -1.1604 1.5378 -2.3533 -2.7309 4.3826 -0.123 -0.1731 3.7414 5.2 -1.025 -0.3408 0.0545 -0.8013 -0.8516 -1.2718 2.0438 -1.1675 -1.966 1.3402 -0.6638 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8FBF00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.795 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18411136906163727661 11093857 51 17252254828215334967 11488393 25 17250325099277236297 11552529 35 18200890500113365218 11578080 2 18053659458655488817 12058002 1 17916046588851142020 12788726 201 17559102186403008850 14674994 50 18410579491426424342 15297060 5 18409718557691422735 15878777 1 8785822754781879528 18681886 176 18040702676711684341 19958102 18 18263922151174014846 20602899 9 18194114123445438828 21133410 90 17845653776166594369 21304303 282 17773327729429779977 23419403 2 17771610519610524193 23559900 14 17686894329891168983 244849 19 17771602810270367305 3380486 145 18115608039935178500 376196 1 15619790067275354488 437795 70 18116135831307219399 484985 159 18270407079618845858 57527306 92 16845293779512398641 57527585 21 14231820223732769791 59444896 2 17124505797445907201 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 673.02 10.65 5.47 3.64 19.72 6.26 -2.96 5.85 7.16 -6.12 -0.73 -3.29 -4.93 1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1439.165 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 2 48 47 143 196 155 225 20 173 204 55 194 172 91 107 202 162 19 193 75 115 127 203 93 98 90 176 13 184 129 121 177 185 31 69 46 220 148 130 144 166 205 174 221 83 82 171 183 239 190 119 70 156 104 18 102 175 71 118 214 152 157 66 54 230 242 44 167 17 114 150 161 68 5 213 23 80 211 117 113 101 16 42 140 29 74 36 235 22 179 163 96 92 37 28 224 6 170 195 192 56 209 99 53 100 134 94 201 226 181 27 105 146 200 39 210 78 7 149 169 67 238 188 139 232 180 108 164 133 154 26 147 120 84 88 136 97 15 79 11 199 12 58 216 24 236 41 231 124 168 112 186 227 1 51 85 244 32 182 208 34 122 89 77 49 132 160 223 141 109 73 9 228 131 128 237 52 218 65 234 60 45 153 33 38 59 126 81 138 25 111 135 62 187 217 178 151 106 123 72 212 215 158 206 233 86 207 241 61 198 189 165 229 43 50 35 191 159 103 222 30 197 240 145 110 137 76 10 4 125 3 64 87 142 243 8 63 57 40 95 116 21 14 219 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 0.12 11 0.63 12 0.3 13 0.18 14 -0.14 16 0.36 18 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.73 42 0.37 47 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 8 0.14 9 0.57 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 9 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 4 donor 1 5 acceptor 6 10 13 18 20 24 25 rings 6 14 22 23 27 28 31 rings 6 21 29 30 32 33 34 rings 6 3 5 10 11 13 16 rings 34 1 0 1 0 0 0 0 1 2