4518078 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 17 16 16 8 8 8 8 8 8 7 7 7 7 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 8 -1 13 1 1 2 2 2 2 3 3 3 3 8 9 10 10 11 11 12 12 13 14 14 14 14 15 15 15 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 27 28 28 29 26 4 5 10 18 6 7 12 22 13 13 16 36 16 17 19 38 27 15 16 30 31 17 32 33 34 35 20 21 20 23 37 24 39 25 26 24 40 41 27 42 28 29 29 43 44 1 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 2 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 37 38 39 40 41 42 43 44 3.2492 -2.8286 2.3837 -1.7273 -3.8888 2.0815 3.5621 2.0427 1.6349 -3.5144 -1.5358 1.0182 1.9689 -3.5313 -2.5577 -2.8015 -1.2256 -2.1532 -0.3207 -0.8541 -2.9359 2.4972 -1.0947 -2.4023 2.1976 2.8701 2.2731 2.9455 2.6471 -3.6142 -4.5215 -2.5662 -2.7917 -0.531 -0.7573 -4.5241 -0.2722 1.1653 -3.958 -0.6888 -3.0055 1.9035 3.2342 2.7151 -0.8393 0.0241 -2.2391 0.825 -0.4041 -2.5108 -2.8128 3.7383 1.9345 0.7914 1.8561 -2.5531 2.4903 2.1768 3.2745 1.5978 2.705 -1.4329 -2.5591 -1.4087 -2.5711 -0.4832 -3.7155 -3.7214 0.2931 0.0966 1.6827 1.486 2.279 1.4206 2.5494 3.5286 4.1827 3.5028 2.0918 0.6639 -0.4986 -3.1415 -2.594 -4.6178 -4.6215 -0.1714 1.9668 3.3581 2.7648 -1.3564 -0.0205 -1.8556 -2.2485 -1.413 0.601 -1.8715 -3.0541 0.0091 0.8067 0.935 -1.9798 2.081 2.4385 0.9165 1.977 -0.6177 0.4397 -0.1414 -0.5313 0.1612 0.5353 0.0498 -0.9485 1.3636 -0.8525 1.4597 0.3517 2.8672 1.8107 3.5019 1.8696 1.6969 2.7552 0.1541 -0.192 1.7656 -0.8961 0.9854 0.1255 -1.8846 2.391 0.4639 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044F0BE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.6728 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.096 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11244481 83 16010187243888777868 12156800 1 15378623504376239689 12539773 59 18129357372731347303 12788726 201 18126019397184581553 13402501 40 16757190281349550193 13965767 371 17475219215774735251 14932702 115 15377427506640988765 15420108 30 16619259258080293785 17974551 9 17487603140114122338 20600515 1 17974250375165114018 20715895 44 17970878212153537255 20764821 26 17694484245824740801 22749437 52 18338219548865387175 23419403 2 16686748557192749978 23558518 356 18272647905363900131 23559900 14 18263073469852645358 35225 105 17909592554717363321 3797600 57 17467633032557120318 469060 322 15797944382768376201 539174 4 18052815841252457201 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 551.24 6.65 5.22 2.57 0.8 0.86 -0.57 -0.8 0.74 1.51 1.2 -0.57 -2.28 -2.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1149.831 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 246 127 53 76 43 55 84 216 173 197 234 64 106 163 215 199 135 194 114 228 30 217 37 155 97 14 175 113 3 41 247 129 176 56 242 188 214 157 184 149 85 232 167 66 130 21 13 210 93 178 92 74 38 224 105 238 1 108 46 205 131 169 128 32 89 225 154 107 244 240 189 180 213 5 26 243 222 200 67 88 112 78 179 192 218 147 19 165 153 123 94 54 110 133 174 12 20 226 229 196 204 109 152 15 186 117 142 158 115 98 139 148 49 52 203 166 63 195 177 73 111 146 82 24 219 212 208 209 86 181 96 18 77 31 51 70 239 102 42 11 164 237 144 61 33 126 221 124 233 120 23 198 29 211 245 182 87 81 231 48 125 104 22 83 220 27 40 122 160 150 185 103 201 119 72 34 35 202 59 151 134 80 170 190 162 69 7 132 191 141 45 71 6 206 156 171 159 62 223 230 90 79 116 121 57 183 143 4 236 118 68 39 99 193 58 25 241 65 75 227 60 47 100 161 187 44 50 168 9 140 91 28 36 145 95 207 137 235 10 101 172 17 138 16 136 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.18 10 -0.79 11 -0.7 12 -0.76 13 0.91 14 0.06 16 0.63 17 0.25 18 -0.01 19 0.2 2 1.45 20 -0.15 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 0.13 28 -0.15 29 -0.15 3 1.45 36 0.42 37 0.15 38 0.42 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.65 7 -0.65 8 -0.52 9 -0.52 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 10 donor 1 11 acceptor 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 5 11 14 15 16 17 rings 6 18 19 20 21 23 24 rings 6 22 25 26 27 28 29 rings 29 0 0 0 0 0 0 0 1 3