66625917 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 8 8 8 8 8 7 7 7 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 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 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 21 21 21 23 23 23 24 24 26 26 27 28 29 30 30 31 31 32 32 33 15 16 13 40 14 41 17 22 22 16 18 19 19 20 18 29 21 48 49 27 28 50 25 29 25 53 54 14 15 34 16 35 17 36 37 38 39 20 42 25 22 23 43 24 44 45 26 28 27 30 31 46 47 32 51 33 52 33 55 56 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 13 2 14 15 34 3 1 14 3 13 16 35 3 1 15 1 13 17 36 1 1 16 1 6 14 37 1 1 21 9 23 22 43 2 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 -0.1178 -1.1377 -1.7044 2.5038 3.5966 -2.4329 -4.2067 -1.4069 5.8537 1.2692 -2.7019 -4.7158 -0.7221 -1.7986 0.4545 -1.4631 1.4829 -2.3529 -3.5627 -3.4617 4.5441 3.5168 4.274 2.9412 -3.6203 1.8866 0.8498 2.5318 -1.6676 1.7142 -0.3557 0.5136 -0.5041 -0.4659 -2.8109 0.9479 -1.4969 1.9162 1.0255 -1.9186 -2.3799 -3.8637 4.5434 4.3231 5.0586 3.0231 -0.9523 6.0678 6.5761 0.7226 2.4947 -1.1489 -5.4019 -4.8079 0.3746 -1.4265 1.7703 2.8019 4.5461 1.6034 0.9891 1.0175 -0.3142 0.0213 0.5873 -1.2695 -1.8838 -2.6126 3.5175 3.4297 2.8187 2.1422 2.2245 0.1087 0.7227 -0.7079 0.4268 1.0142 -1.0627 -1.3195 -1.7358 -2.1312 -2.0826 -0.8036 -1.0089 -2.9049 -2.7719 -3.5997 -3.5328 4.5401 3.4239 3.4981 2.27 3.012 1.4602 3.2565 4.4283 1.2963 0.9998 -1.6158 -1.4796 -0.1473 -1.1554 1.5795 0.1988 -1.0479 -2.969 -2.7201 -2.5052 -3.3528 -4.1978 -4.0843 -0.7768 1.8463 -1.2571 0.2027 2.138 -0.8478 -1.0701 1.1155 0.5982 -2.4108 1.9219 0.8545 0.6897 -0.3747 0.0217 -1.1381 0.967 0.1684 -1.5639 0.0129 -0.0365 0.9163 -0.2888 -0.9517 0.937 -0.4477 -1.3821 -2.1597 1.9496 0.7171 -1.2089 0.9038 -0.0457 0.9835 0.0433 -0.6852 -2.2265 1.5939 1.6052 2.2055 -1.9467 -2.4297 -0.971 0.6579 -0.9344 -2.8644 2.7518 0.6935 -0.0071 -3.2315 1.4695 -1.9472 0.1197 1.5368 1.8004 0.1172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F8A17D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102.201 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17042596523711219876 12156800 1 15868802250970465855 12422481 6 17836941362088089283 13122387 1 16898779281277735504 13402501 40 18410572920010156722 14081887 123 18334862675414981863 14725015 67 18337096930197358688 15840311 113 17344099324281321075 20764821 26 18335710484905748847 20905425 154 18338791217501971682 238 59 17701232764913057596 3027735 51 18339635638427741833 3493558 16 17687152345714091154 35225 105 17896292823413033186 392239 28 18410858754526742698 463206 1 18200297957365509863 469060 322 18117024163302493409 508706 21 18338801096338215814 5309563 4 18339923826559252269 6004065 56 18270112552410472735 6287921 2 16987462886992495695 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 614.91 7.76 5.17 1.89 4.05 1.83 -0.09 -0.75 0.74 -2.23 0.35 -0.07 -0.22 2.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1356.027 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.3 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 50 153 66 214 158 54 140 137 68 95 192 79 20 61 106 172 183 231 207 228 130 125 190 31 8 93 177 124 224 39 75 217 136 26 53 200 73 37 147 51 188 56 92 178 122 131 85 112 126 197 105 166 201 28 161 226 145 156 71 212 57 119 16 104 169 102 199 10 113 167 67 101 204 109 18 19 206 100 63 123 191 162 164 69 152 175 170 97 30 128 186 91 150 80 189 14 179 33 155 176 5 160 34 222 157 7 132 81 3 141 144 41 76 163 25 83 205 218 90 115 220 107 143 110 173 182 94 138 111 46 148 117 198 13 59 38 195 168 23 121 134 210 21 43 139 74 165 227 129 4 40 159 44 171 48 45 49 202 15 194 22 62 55 47 99 70 87 77 12 209 98 154 230 223 24 35 58 27 6 120 60 229 84 127 108 151 64 78 103 213 65 203 2 133 180 82 32 219 11 42 196 187 225 116 174 17 114 184 86 96 36 146 88 72 118 135 29 9 149 142 185 215 193 216 211 89 52 181 221 208 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.56 10 0.03 11 -0.62 12 -0.9 13 0.28 14 0.28 15 0.28 16 0.54 17 0.28 18 0.11 19 0.04 2 -0.68 20 0.23 21 0.33 22 0.66 23 0.18 24 -0.18 25 0.41 27 -0.15 28 -0.3 29 0.47 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.43 40 0.4 41 0.4 42 0.15 46 0.15 47 0.15 48 0.36 49 0.36 5 -0.57 50 0.27 51 0.15 52 0.15 53 0.4 54 0.4 55 0.15 56 0.15 6 0.05 7 -0.57 8 -0.57 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 cation 1 10 donor 1 12 cation 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 9 cation 1 9 donor 3 6 7 19 cation 3 6 8 18 cation 3 8 11 29 cation 5 1 13 14 15 16 rings 5 10 24 26 27 28 rings 5 6 7 18 19 20 rings 6 26 27 30 31 32 33 rings 6 8 11 18 20 25 29 rings 33 5 3 2 0 0 0 0 1 3