54691677 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 16 16 16 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 15 16 16 18 18 18 19 19 20 23 23 24 24 26 26 27 12 14 14 18 19 21 15 37 17 22 11 17 28 21 22 32 20 21 25 12 13 15 14 25 16 17 29 22 30 31 20 23 24 26 33 27 34 27 35 36 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 3 2 1 1 2 1 2 1 1 1 1 1 1 2 2 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 37 2.4545 2.1297 -2.6513 2.8126 3.1525 -0.7914 2.8393 -1.1135 -2.7629 2.4331 2.674 2.6713 2.4983 2.3658 2.8315 2.9921 3.003 0.5361 -3.8035 -3.7155 -2.1482 -0.5259 -4.7194 -4.5756 2.4622 -5.5591 -5.4897 2.8387 3.1198 0.6198 0.2612 -0.7892 -4.779 -4.5299 -6.2752 -6.1508 2.9335 -0.7444 -3.42 0.2468 2.1168 3.7936 -3.2279 1.5263 -1.8067 -0.9584 -1.8427 0.4658 0.7024 -0.9027 -1.677 1.9969 3.0279 2.826 -3.5576 0.8214 0.0496 -0.946 -2.8509 1.879 0.3489 -1.4219 2.1541 1.4004 1.3335 4.0437 -3.1658 -4.6144 -1.6054 2.4718 -0.2334 2.9685 1.6291 3.0567 1.769 0.4142 1.8495 2.8116 -1.6364 -0.6723 -1.35 1.1704 -0.4281 -3.2152 -0.4706 0.8886 -0.8 0.3325 1.4438 0.5974 -0.8922 1.2812 0.7026 -0.4599 0.7316 0.4664 0.823 -1.5386 -2.134 -0.2592 -1.4256 -2.3467 0.9558 2.2985 1.3569 2.1128 1.7306 -2.4545 -0.1867 -2.257 3.0319 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342875D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.0414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.889 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18194107530512228712 10930396 42 18127113192992634562 10937287 8 18263080079463675139 12156800 1 14093699109294976514 12633257 1 17677871578575192744 13134695 92 17973439906141585298 13383661 66 15318564374290639261 13965767 371 17530955930088080230 14848178 96 18408885135713596117 150020 26 13480787081172519673 151778 21 18261402147568793049 15210252 30 17977412459227448916 15848702 68 18335699404011502750 16067690 210 14708348890098037965 19752476 56 18272929397367265321 20567600 299 17979905026170276161 21315764 21 18336271132836230585 21860390 5 18271241604143140702 23559900 14 18335702706529974105 238 59 17417541318589343766 25222932 49 13181007495117178917 44317340 157 18337946785105693893 474 4 18335977589233175427 495365 180 18336257968782105531 513532 50 17916576532318320966 5252454 2 18125180443499297155 550186 7 17328047849915932236 57359948 33 13901615295938367889 6201320 215 16898779883012741324 6201320 77 14782594563846782272 633830 44 18342185423435952265 7808743 9 17902241340154164984 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.66 10.23 4.59 2.31 17.11 0.13 -0.64 -7.59 -2.22 -4.93 0.04 -1.62 -0.18 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1128.601 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 3 209 83 166 23 134 5 109 195 85 153 80 151 13 93 117 196 147 130 29 212 177 205 11 78 201 17 164 175 22 152 208 158 81 77 204 35 71 139 207 148 30 28 194 185 188 98 136 1 107 211 111 122 33 70 95 179 4 100 18 6 176 27 63 96 145 213 21 181 49 126 82 127 198 57 150 31 2 46 68 10 183 58 26 162 54 186 199 167 116 91 59 112 128 61 12 76 113 75 48 168 64 24 15 94 45 19 8 189 16 160 197 74 137 142 103 7 51 37 42 102 40 121 149 210 62 190 154 89 69 44 140 155 32 50 34 105 131 53 157 146 38 9 125 67 203 79 165 135 172 161 66 88 55 124 90 143 156 108 25 144 104 187 138 159 206 114 200 56 36 43 14 192 184 110 65 141 120 178 92 101 180 193 97 169 182 133 123 39 202 60 73 171 99 129 163 118 115 170 86 119 132 72 191 84 20 52 87 47 173 106 41 174 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.08 10 -0.56 11 0.06 12 -0.01 13 0.02 14 0.1 15 0.12 16 -0.14 17 0.62 18 0.29 19 0.04 2 -0.29 20 0.23 21 0.44 22 0.57 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 0.37 29 0.15 3 -0.08 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 4 -0.53 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 10 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 11 12 13 14 rings 5 3 9 19 20 21 rings 6 19 20 23 24 26 27 rings 6 7 11 12 15 16 17 rings 27 0 0 0 0 0 0 0 1 45