63121014 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 8 8 7 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 8 12 20 7 10 22 10 19 16 33 34 20 35 36 9 11 9 13 21 15 14 23 16 24 25 14 26 27 17 28 29 30 18 20 19 31 32 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 3.4879 -5.4613 -0.7032 -1.2435 6.424 -5.993 0.705 2.8012 1.4084 -1.6227 1.3946 4.7979 3.4907 2.7873 -2.871 5.1004 -3.7894 -3.4363 -2.1628 -5.1139 0.8874 -1.1301 0.8586 4.8734 5.5202 4.572 3.3234 -3.1167 4.3464 5.0325 -4.0831 -1.8372 6.6275 7.1284 -5.7927 -6.9263 0.6349 -0.6096 -1.4873 0.6187 2.594 1.4305 -1.5223 -0.4475 -0.4129 -0.4405 -2.6663 0.8425 -1.5916 -2.701 -0.5677 2.3324 0.4582 1.5641 1.596 0.3754 0.4829 -2.4085 -3.5378 0.4914 0.2997 -1.6707 -3.5943 -1.4433 2.8717 2.7168 2.4066 2.436 3.5902 2.1195 2.2631 1.3945 -0.8891 -1.2835 0.174 1.1294 0.1662 -0.3812 0.1057 -0.4313 -0.3638 0.3797 0.5077 -0.3632 -0.0292 0.44 -0.2081 -0.3794 -0.0138 0.7516 1.2963 -0.6081 -0.6925 0.2271 0.875 0.6749 -0.9848 -0.0916 0.7472 -0.8016 0.2049 -1.4035 0.9561 1.9012 0.0983 -0.3972 0.1577 -0.7792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C3267600000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.2826 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18413103944823232647 10906281 52 17702673142994992441 11089746 13 18409735024095167526 12166972 35 18197773302791320082 12236239 1 18270957943101935559 12403260 363 18267581299895591090 12616971 3 18196943171337879379 12788726 201 17632300021681340353 13955234 65 18042687204430565226 14251732 14 16845570959015047031 14251764 30 11383843662043337972 14420673 8 8790619116486395201 14528608 73 18411983546210333638 14739800 52 18201706384975162240 14767858 380 18271515511719525423 14774955 27 18335138704599676742 14848178 96 18410301341408632080 14931854 50 18131360726036398896 15342168 16 18186809118646018494 17959699 21 18189895319184261549 18681886 176 18129092343269561922 200 152 18339638920194062851 20157964 124 18334011662194681623 20554085 129 18058716023190815072 20567600 254 18409447033737523084 21033648 29 16805602521729151895 21049683 271 18341891957370071825 212916 134 15213305205542871649 21298829 104 18408890628713673597 21403212 168 18334846231103167384 21618674 25 18187085061604793594 22950370 63 9583528620391012048 23559900 14 17057244341826969279 238078 22 17989202673179220295 23929065 36 17765982184666576298 245318 6 17679320795267891644 2838139 119 18201440311614381396 29717793 49 17987235534459003919 474 4 18333455356756114130 495365 180 16515966952078681787 5104073 3 18113342994120092971 543368 44 18342459253365971601 56633871 153 10809332365088321904 6327066 14 18264208187838809148 67856867 119 18337666421681695538 7970288 3 10447665560500267316 9981440 41 18262803003156423242 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.93 13.55 2.8 0.95 1.39 0.2 0.07 -10.08 -3.35 -4.46 0.49 0.65 -0.15 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 804.351 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 99 146 159 48 134 136 181 203 12 98 112 56 144 189 4 114 21 123 2 209 10 175 142 180 206 71 125 105 154 64 188 85 9 103 97 11 106 174 165 102 16 170 58 34 51 121 82 200 155 149 17 131 75 27 73 74 77 182 87 60 185 39 117 36 147 79 45 54 101 193 38 156 95 158 137 130 96 65 18 187 139 141 205 127 100 197 124 157 14 166 63 133 52 57 23 46 208 116 177 24 164 201 53 22 76 110 83 32 89 67 172 207 41 93 1 47 78 42 151 86 120 31 198 19 68 199 55 179 196 43 107 162 169 40 15 30 119 138 109 104 81 118 115 132 184 25 92 8 178 84 163 88 28 80 202 113 160 70 6 204 29 62 194 7 59 190 128 5 44 168 66 140 108 37 26 129 20 126 33 90 186 191 94 192 143 153 50 122 69 61 195 111 183 150 49 176 152 72 171 161 135 13 167 91 148 35 173 145 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.41 11 -0.15 12 0.28 13 -0.15 14 -0.15 15 -0.15 16 0.27 17 0.09 18 -0.15 19 0.16 2 -0.57 20 0.54 21 0.15 22 0.4 23 0.15 26 0.15 27 0.15 28 0.15 3 -0.6 31 0.15 32 0.15 33 0.36 34 0.36 35 0.37 36 0.37 4 -0.62 5 -0.99 6 -0.8 7 0.1 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 cation 1 5 donor 1 6 donor 3 3 4 10 cation 6 4 10 15 17 18 19 rings 6 7 8 9 11 13 14 rings 20 0 0 0 0 0 0 0 1 4