3179908 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 57 58 59 60 61 62 63 64 65 66 67 68 69 8 8 8 8 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 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 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 18 18 18 19 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 27 28 29 29 30 31 31 32 32 33 33 34 34 34 35 36 37 37 37 17 20 26 29 27 29 11 17 47 16 19 20 8 9 23 30 10 30 12 13 38 14 39 40 15 41 42 15 43 44 45 46 17 18 48 21 49 50 22 51 52 23 53 54 55 24 25 56 57 26 58 28 59 27 28 60 61 62 31 32 33 35 63 36 64 35 36 37 65 66 67 68 69 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 16 6 17 18 48 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 0.8593 0.0813 0.7778 2.2924 2.4915 1.9338 -1.6402 -2.1455 -2.5137 -3.6804 2.036 2.7362 2.4133 4.0581 3.8637 2.573 1.8565 2.5306 2.7744 0.5926 3.2342 2.6738 -0.2179 1.7044 3.5574 1.6508 2.5156 3.4817 1.1906 -3.4267 -4.4541 -4.1382 -5.7708 -6.4555 -5.1389 -6.7715 -7.5254 0.951 2.1399 2.8905 2.2938 1.7889 4.3292 4.87 4.546 4.0804 3.3638 3.6173 3.0772 1.5495 2.4605 3.8138 4.2564 2.6967 3.2893 0.0439 -0.1799 1.0188 4.3114 4.1608 0.3383 1.4873 -3.1234 -6.048 -4.8809 -7.7941 -7.1257 -8.3146 -7.971 0.9234 -0.9367 -4.8743 -4.6282 2.5301 0.1224 1.0575 0.8575 0.9985 0.7432 2.941 2.1726 4.3865 2.9072 4.3154 1.2616 1.5428 2.4937 -1.0664 0.059 2.2647 -2.0033 1.3252 -3.0092 -1.8597 -3.8455 -3.7049 -2.7203 -5.3662 0.6649 0.3985 0.3291 0.2099 -0.1178 0.0709 -0.0483 -0.395 2.7991 2.2328 1.1135 5.0534 4.7712 2.9283 2.4014 4.4755 5.0864 2.9208 1.0253 3.3059 2.9263 -1.592 -0.7674 1.9034 1.5378 3.2021 2.026 1.8758 -3.1442 -1.0766 -2.6125 -5.3068 -6.4163 0.4714 0.2586 0.0208 -0.192 -0.9315 -1.0223 0.5439 0.3492 -2.8926 0.3289 2.1872 0.7244 -1.9389 -1.942 -0.7167 -2.9568 -2.3776 2.0295 3.1441 2.3274 3.36 2.7972 -1.3321 -0.0159 -2.2389 -2.1146 -2.3731 -3.5695 -0.9456 -2.1598 -0.9446 0.1386 0.1515 1.2127 1.2364 1.6205 -1.0404 -0.0777 1.2791 -0.4978 1.7958 2.2159 0.4389 2.7971 2.0794 4.063 2.9142 1.4676 3.1432 4.4206 2.8249 1.9542 3.5433 0.381 -1.0926 -1.7409 -2.4219 -3.0256 -2.2973 -3.4181 -4.186 -4.1324 -1.38 -3.1094 -1.7732 0.1338 2.0745 2.3072 1.5176 1.6421 -1.5479 3.2705 0.0997 3.6643 2.3687 3.1403 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030858400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.394 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.053 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 16806449098733304822 10581848 197 18189314892808720418 11070050 100 18340490087616304940 11421498 54 17985284984205036238 1200032 147 17059504078581994665 12128747 34 18120645839120903109 12156800 1 17615692173458652504 12522641 24 18270135547886863963 12549972 3 18046325462911320269 12758862 65 17972570243951798922 14020679 6 18199736107425005712 15001296 14 16773529840741205121 15475509 35 18335150765348093355 17909252 39 17531827756946490079 20501277 246 18116143381506252427 21796203 349 18199459974934521682 23559900 14 17459467754852075239 244849 19 18117535380813048045 2835447 4 17027122091862366730 4616759 239 16458507355465726690 50150288 127 17118005944432697440 5223283 242 9438590985017638033 550186 83 17269793163506236513 6823239 73 17313106306958720725 7288768 16 17771334567977599809 86090 222 18187377510302418363 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 708.08 12.65 6.44 4.25 34.62 6.25 -0.6 -4.1 8.42 -12.45 6.77 -2.34 -3.08 2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1528.215 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 390.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 101 224 119 90 226 59 114 122 145 4 109 174 127 128 167 149 194 140 230 142 44 188 39 214 189 80 34 217 165 196 215 216 201 162 105 36 61 184 116 47 186 160 17 219 231 144 137 158 176 135 218 68 197 112 62 205 42 76 172 200 16 229 132 56 168 136 131 223 159 151 209 199 35 154 232 13 153 69 166 183 84 202 225 123 118 177 133 24 43 155 86 73 211 206 99 54 169 227 22 103 222 173 72 79 204 175 88 111 20 187 221 19 41 129 178 33 92 143 146 210 52 113 9 38 63 185 94 49 96 23 134 182 93 141 100 207 3 27 117 75 125 115 77 161 208 6 139 45 91 64 48 108 31 29 30 65 120 83 95 106 55 148 15 51 126 203 28 198 164 180 50 213 171 25 98 18 191 32 37 156 190 181 195 89 12 179 138 82 157 78 67 152 97 81 192 147 58 150 104 87 5 110 60 21 124 8 212 26 11 66 163 85 107 46 102 228 53 71 14 193 74 10 1 70 220 121 57 7 170 130 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 -0.23 11 0.3 16 0.36 17 0.57 19 0.44 2 -0.57 20 0.57 22 -0.14 23 0.32 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.56 3 -0.36 30 0.46 31 0.05 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.15 37 0.14 4 -0.36 47 0.37 5 -0.73 58 0.15 59 0.15 6 -0.66 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.58 8 -0.71 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 3 8 10 30 cation 5 11 12 13 14 15 rings 5 3 4 26 27 29 rings 5 7 8 9 10 30 rings 6 22 24 25 26 27 28 rings 6 31 32 33 34 35 36 rings 37 1 0 1 0 0 0 0 1 2