10268092 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 8 8 8 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 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 17 18 18 18 19 19 19 20 20 21 22 22 22 4 40 23 57 23 5 6 24 7 25 26 8 27 28 9 29 30 11 31 32 13 33 12 13 34 35 15 38 14 36 37 39 19 41 42 16 43 20 44 45 18 21 46 47 22 48 49 50 51 52 21 53 54 23 55 56 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 1 6 5 24 2 1 9 7 33 13 10 39 1 1 11 8 38 15 16 43 1 1 20 16 53 21 17 54 1 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 0.4752 -3.0274 -1.2751 0.7114 -0.3233 2.1613 -1.7031 2.4971 -2.6851 -3.6438 3.9428 -3.3424 -3.5023 -1.9162 4.4126 3.5542 1.2304 0.4733 -1.6483 3.6891 2.6515 -0.9937 -1.7382 0.5944 -0.4137 0.0164 2.8306 2.3841 -2.0624 -1.633 2.2906 1.8312 -2.7162 -2.9967 -4.6747 -4.0495 -3.5426 4.6415 -4.1471 1.1126 -1.2073 -1.7084 5.481 2.5243 3.9514 1.1506 0.7304 0.5291 0.9665 -2.3132 -1.8035 -0.6151 4.6819 2.8346 -1.0481 -1.4917 -3.5376 4.0687 -2.8304 -4.142 3.0214 1.9138 2.5413 2.2818 1.9179 1.1673 1.8518 1.5348 1.1041 0.9857 0.5628 0.3064 -0.8367 -2.1346 -2.8773 -0.1134 -2.0177 -2.5966 -2.4578 -3.251 3.4407 1.7126 0.9893 3.3971 1.8156 3.2117 2.4763 2.6527 1.0826 0.4156 2.7331 2.2237 0.2714 1.7869 2.3101 0.1083 4.7793 1.3907 -0.1516 0.129 -0.5596 -1.1535 -1.0535 -2.3255 -3.9583 -2.7057 -0.9712 0.5834 -0.4719 -2.4367 -3.4643 -1.3989 -2.6106 -3.3273 -0.3642 -1.297 -1.9216 -1.3073 -1.0722 -1.1335 -1.6329 0.2249 -1.413 0.8544 0.3526 2.1591 -0.3642 2.2987 0.0882 -0.3676 1.0279 -0.0777 3.6333 0.5484 1.171 -0.1815 -1.2257 -2.3133 0.0004 -1.5567 -1.2949 -1.9264 -1.1787 -2.71 1.0142 0.4502 -2.2004 0.7967 0.8909 2.268 2.9947 0.655 -0.3876 -0.5491 2.1837 1.4976 0.1873 -0.5876 -1.3422 0.8887 1.9869 0.1072 -1.0433 3.7754 4.4629 3.6772 0.6947 1.7992 -0.4536 0.7821 -1.9717 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009CADBC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.0029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18411136965180264623 12156800 1 17330214862289401889 12539773 59 17697892705848231111 12596599 1 18131077004516797486 12788726 201 17620772999189048157 13122387 1 18192700160013293726 13402501 40 17750529394071113136 1361 2 18336253541034930757 14251757 17 16668501397283832283 19930381 70 17832689198213757573 20765182 20 18047497559005649065 3027735 51 17760085516084566573 35225 105 17336236913445183201 6287921 2 17697887973126476135 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 7.25 5.49 2.46 2.97 2.03 -1.99 -1.3 -1.88 0.45 3.44 -2.84 0.73 -1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 856.292 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 44 19 122 127 12 199 97 98 164 120 7 135 142 84 17 163 2 107 43 20 162 77 170 160 78 18 66 37 157 183 150 79 196 101 130 21 64 65 154 111 74 48 50 191 118 58 75 185 186 182 132 49 39 124 30 80 155 126 114 13 144 149 99 168 176 178 40 112 82 35 83 138 110 85 47 69 11 174 55 172 159 6 27 68 25 88 61 72 115 57 123 188 41 42 143 139 125 133 187 202 203 28 189 190 180 45 116 121 87 34 136 141 106 204 89 108 102 153 148 165 52 147 184 93 158 4 31 29 56 92 198 9 117 94 134 146 51 109 32 177 104 63 36 15 181 59 151 152 86 8 67 194 16 131 201 24 22 156 105 195 119 175 137 5 103 171 200 10 54 145 96 76 113 161 90 73 129 140 71 60 166 192 70 3 23 38 14 95 169 100 62 33 167 128 53 193 91 173 197 26 81 179 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.68 10 0.14 11 -0.29 13 -0.29 15 -0.29 16 0.28 17 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 3 -0.57 33 0.15 38 0.15 39 0.15 4 0.28 40 0.4 43 0.15 53 0.15 54 0.15 57 0.5 7 0.14 8 0.14 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 10 12 13 14 hydrophobe 4 17 18 21 22 hydrophobe 23 1 1 0 3 3 0 0 1 1