65280059 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 16 7 7 7 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 2 2 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 12 12 14 14 14 15 15 15 16 16 17 17 18 19 19 19 4 8 5 9 23 8 13 13 6 7 20 8 21 22 10 11 14 24 25 16 26 17 27 13 15 28 29 32 33 34 19 30 31 18 35 18 36 37 38 39 40 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 5 2 6 7 20 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 -1.4953 2.6822 -1.8848 -3.0268 1.384 0.4556 1.5566 -0.9549 3.3144 0.683 2.5919 -4.2359 -3.0209 4.6409 -4.1592 0.8447 2.7538 1.8801 -4.0094 0.8989 0.3929 0.8809 2.5345 2.6722 3.5057 -0.1254 3.2779 -4.3897 -5.1217 -3.319 -5.0743 5.1065 4.5047 5.3361 0.1646 3.5571 2.0055 -4.8099 -3.0476 -4.0601 -0.3139 1.7167 1.4162 -0.313 1.0151 1.5115 -0.4656 0.981 1.7868 -1.2468 -1.0692 0.9241 0.656 2.5238 0.3554 -2.6316 -2.4539 -3.2352 -1.1575 1.3369 2.6078 1.2429 2.6649 2.3143 0.7856 -0.7923 -0.4919 2.0084 0.5177 0.8082 0.6322 2.5646 3.5524 2.019 -3.2397 -2.9247 -4.3135 -1.6409 -1.4754 -1.5238 -2.0456 -0.1318 -0.2357 -1.3711 -0.0296 -1.1756 0.0162 -1.0573 1.1698 0.7727 -0.6973 0.3326 -0.4558 1.0969 1.7641 0.8155 -0.6545 0.1019 1.7845 0.9045 -1.1524 -2.1517 -0.4774 1.8858 1.5724 1.3394 -1.3111 0.3957 -0.1715 2.3042 2.3005 2.0869 0.7462 0.4175 1.4049 -1.2136 0.1344 1.2154 1.3708 2.815 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E4183B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.8767 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18342454833527853260 12035758 1 18409722968464703538 12506688 2 18044667394759444971 12553582 1 18052245198775537678 12596602 18 17775014526596161811 12788726 201 16536219698785816858 12892183 10 18341065059853107665 13032168 30 17840287145489103455 13533116 47 18338808810653503969 13583140 156 18271528689027608745 14178342 30 18336546139612843653 14251764 30 17981627986703795999 14957384 54 17558844892488106569 15375462 189 18195807371241444398 15422964 175 18113905931457643629 15527383 91 18266748982472946001 15635459 17 17968382243390908675 1813 80 17415007846457305990 18785283 64 18408886252842644352 20603629 256 18342463603550430531 20645477 70 18339346467001070613 21618674 53 17632016458896894637 23493267 7 15984825994576437852 23557571 272 16878778292953569693 23559900 14 17968385528687189549 2748010 2 18114175315663442742 3323516 105 18188225199054000127 458136 41 18411699911424436840 474 4 18271236248440449344 57100710 210 15285903806124533021 633830 44 17988075720678791044 7364860 26 18270949155777741356 81228 2 17253963851584330424 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.92 7.93 3.15 1.71 4.07 1.66 -0.06 -3.27 3.82 -4.37 0.68 1.38 -0.04 1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 765.388 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 204 8 180 75 175 121 201 94 117 81 109 105 115 192 71 188 69 77 106 113 88 30 190 153 65 99 186 162 70 112 50 197 114 142 80 200 170 49 150 147 33 210 84 92 74 59 178 123 195 78 34 183 127 191 108 46 120 206 130 43 152 141 29 72 208 203 144 184 4 87 124 140 132 31 67 156 20 66 173 199 157 6 101 63 48 182 136 169 54 107 139 159 165 86 133 122 12 16 196 68 118 40 11 179 125 128 73 137 79 5 151 57 83 167 7 138 28 193 129 202 89 100 110 209 10 17 82 194 76 19 61 9 38 166 23 35 134 104 18 149 161 58 37 171 164 158 143 56 47 207 51 25 187 98 126 103 95 181 52 3 198 41 172 32 205 163 97 22 96 21 185 146 45 64 135 60 160 91 27 14 131 111 177 155 189 93 176 148 26 42 154 44 2 116 39 90 145 174 62 15 24 168 119 36 85 13 102 53 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 0.18 10 -0.15 11 -0.15 12 0.18 13 0.34 16 -0.15 17 -0.15 18 -0.15 2 -0.9 23 0.36 26 0.15 27 0.15 3 -0.57 35 0.15 36 0.15 37 0.15 4 -0.51 5 0.41 6 0.18 7 -0.14 8 0.2 9 0.27 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 7 1 19 hydrophobe 1 2 cation 1 2 donor 1 3 acceptor 3 3 4 13 cation 5 1 3 4 8 13 rings 6 7 10 11 16 17 18 rings 19 1 0 1 0 0 0 0 1 3