24891889 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 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 23 23 24 24 25 25 26 26 26 27 28 29 30 30 30 14 21 13 22 29 13 14 15 9 12 31 10 14 22 23 43 10 13 11 12 16 17 20 32 33 18 34 19 35 19 36 37 38 39 40 22 41 42 24 25 27 44 28 45 27 28 29 46 47 30 48 49 50 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 -1.8214 -1.6371 1.232 6.5226 -1.7577 -2.3277 -2.2628 1.1321 -2.1563 -2.3611 -2.6681 -2.6414 -1.8275 -1.9649 -1.4669 -2.9654 -2.9004 -3.2259 -3.1936 -2.6804 -0.4881 0.7284 2.2242 2.4895 3.0339 4.3746 3.5648 4.1092 5.496 5.4395 -2.2396 -0.6922 -1.0395 -2.9938 -2.8753 -3.4562 -3.3993 -3.4995 -3.0498 -2.4325 -0.224 -0.8135 0.5958 1.867 2.8918 3.7559 4.7276 5.8315 4.4158 6.047 -3.2664 -0.9956 -3.2852 0.7565 -2.0312 1.5364 -0.7329 -1.071 0.28 0.3616 1.6937 2.4195 -0.9364 -1.8526 -3.3704 2.3694 3.7938 3.7438 4.4427 -3.9811 -2.6827 -2.3973 -0.4537 0.8995 -1.1985 0.7632 1.5079 -0.59 1.3978 2.8792 1.7861 -3.2492 -4.0598 1.838 4.34 4.2715 5.5101 -4.1087 -3.3558 -4.9639 -3.4685 -1.8111 -0.4537 1.4904 -2.2483 2.5601 -1.1842 3.4712 3.1834 3.0541 1.463 -3.0843 0.9881 -1.1589 -0.9748 -1.7038 1.0195 1.7664 -1.1904 0.1593 0.5096 -0.6877 -1.8729 0.4199 -1.4935 1.7089 -0.7387 1.6695 0.4643 -2.1636 2.526 1.6716 1.1103 1.3204 0.2528 -0.1845 0.6731 -0.3946 -0.8587 -1.2163 -2.6794 -2.262 -0.7661 2.6559 -1.6756 2.5914 0.4581 -1.4482 -2.9826 -2.5766 3.2408 3.1011 2.3719 1.9875 0.0391 0.8647 -1.0627 -0.3859 -1.4508 -2.1094 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BD1F100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.3339 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.952 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10937287 8 18261954025022640024 11477941 20 17980768456679047860 11607047 403 17984735288769039091 12156800 1 17541999403392076195 12788726 201 18338219566393435475 13965767 371 15967877783698013283 14279260 333 18340213982440484262 14713325 29 18115885146940413338 15119646 57 18059592303277027792 151778 21 17974009448906307080 15475509 8 17701801406152087511 15664445 248 17191741337359437535 16991981 162 18272646861560149109 16994733 274 15431967312353421023 19311894 1 18413107247700926356 21860390 5 17114934497349747081 22907989 373 18270947021137005399 3459 110 8430314594346891038 3610482 184 17969807300965972044 437795 83 17904776819091829996 469060 322 15575281024401425066 474 4 17407661923578139657 4756261 7 18119559710827363649 5048184 11 18336262328105910928 5252454 2 18336261224309871904 6201320 77 11989387910104024885 7288768 16 17749680618475981240 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 583.7 9.66 5.91 2.41 19.75 1.06 -0.46 9.05 -3.14 -7.11 0.31 -1.44 -1.58 -2.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1265.142 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 27 139 183 12 212 152 176 216 142 195 35 162 89 118 17 157 201 194 170 101 217 159 222 11 108 127 129 197 102 64 219 167 190 79 68 111 189 116 80 138 177 49 150 44 132 23 45 73 72 199 155 14 203 140 38 105 153 134 2 233 39 66 165 161 172 147 21 125 19 174 146 207 43 182 13 128 28 122 63 104 227 53 231 69 224 218 99 193 75 206 171 186 209 61 74 198 3 192 67 120 93 232 15 144 228 121 185 204 112 96 184 95 223 5 88 148 57 117 168 24 107 213 191 114 229 106 47 81 42 225 76 151 84 85 62 135 141 180 178 169 22 51 92 214 4 10 221 110 30 7 208 40 32 137 60 97 226 90 48 54 18 196 25 124 34 56 86 136 8 78 70 211 181 103 188 33 9 71 83 175 215 220 91 126 115 41 87 123 156 119 200 58 109 65 160 59 98 163 154 166 82 205 37 6 158 143 26 36 52 210 230 100 130 149 164 46 173 77 187 113 202 50 20 145 94 29 31 133 55 179 16 131 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.37 10 0.12 12 -0.15 13 0.71 14 0.65 15 0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 21 0.29 22 0.57 23 0.12 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.42 3 -0.57 30 0.06 31 0.27 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.42 6 0.03 7 -0.57 8 -0.55 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 8 donor 5 6 9 10 11 12 rings 6 11 12 16 17 18 19 rings 6 23 24 25 26 27 28 rings 6 5 7 9 10 13 14 rings 30 0 0 0 0 0 0 0 1 18