12508533 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 8 8 7 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 2 3 3 4 4 4 4 5 5 5 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 32 15 6 13 5 9 10 16 6 17 18 11 8 14 15 19 12 13 20 21 22 23 24 25 12 26 27 28 29 30 31 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 7 8 14 15 19 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 -4.4336 -2.4047 1.1136 3.8673 3.1139 1.6151 -2.5444 -1.074 3.5439 3.517 0.8742 -0.5037 -0.2293 -3.3644 -3.091 4.943 3.3707 3.4656 -2.7678 2.5096 3.7177 4.1918 4.1745 2.4898 3.6613 1.3269 -1.1166 -0.6105 -2.9852 -3.3186 -4.4197 -4.7618 -0.9962 -1.9093 1.1293 -0.4359 0.8391 0.7405 0.509 0.5813 -0.8379 -1.5866 0.2701 0.1915 1.0388 1.3887 -0.9223 -0.2354 1.1029 1.6797 0.846 -1.176 -0.0027 -1.6639 -2.4417 -1.9413 -1.2976 -0.0244 -0.1731 1.358 2.4166 1.0081 1.4247 -1.9185 0.4141 -0.0167 0.9573 0.0512 -0.376 -0.2281 0.2977 0.0859 1.4924 -0.8956 -1.2898 -1.1209 1.0845 -0.6705 0.2145 -0.0262 -1.4102 0.2371 1.3193 1.6114 2.1789 1.8068 -0.7007 -0.767 -1.9419 -2.2298 -1.9406 2.0496 -0.6737 -1.6971 -0.3795 0.3511 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BEDD7500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.9588 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18272647935175359617 10498660 4 8286201626110010355 11031198 65 12613021821184558025 11132069 177 12535348978171480243 11543360 7 17968388934606986676 11769659 78 18260543437608816658 11796584 16 18335138709111506523 12251169 10 17275102864080663740 124424 183 18130501964045957893 12500047 106 18336256856422635573 12644460 14 17773879877498338408 12670546 177 14129355034185373746 12932764 1 17749107764328202044 13296908 3 18202285779714644508 13581323 91 18412547630182846469 13675066 3 18060412487289667668 13705890 14 18260550034926665524 13760787 19 18335145293026930236 14123260 362 10663824130002259051 14252887 29 18131072619603146882 14289901 80 18261674890871963048 14350558 41 18410019844471437686 14993402 34 16298385785895527945 15239191 94 18259702306829189930 15309172 13 16128658535112458268 15653759 3 18272369797614987153 16945 1 16630530647776083860 177051 138 18413112757758565798 17834074 16 18409730646885280279 18186145 218 17968095300504053228 19026448 4 18408037416221814356 19026448 5 18113623382433231676 19422 9 17749108889409011045 200 152 17603866685388858904 20281407 28 18343586239445593152 20645477 70 18335984246015824198 20671657 53 17313383456576323477 21501925 9 18060419122782011892 22485316 2 18113333090162650460 22854114 59 14692573216814227086 23114952 82 12108881368709257499 23402539 116 16009022857423184164 23559900 14 18271244911705359910 26918003 58 18271238327420248778 474 4 13110957652108359114 4990 188 15285357340329291051 568465 68 16916514773222386707 58051976 100 18040716939912237253 76465 3 18129934702209271639 81228 2 17272874016462140864 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.97 7.7 1.54 1.21 0.41 0.46 0.07 2.78 0.5 0.49 0 -0.69 -0.02 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 593.919 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 28 7 29 20 24 11 15 22 3 21 23 25 2 27 16 6 18 9 12 14 10 4 26 5 8 19 13 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 15 1 -0.65 11 -0.15 12 -0.15 13 0.16 15 0.66 2 -0.57 26 0.15 27 0.15 28 0.15 3 -0.62 32 0.5 5 0.14 6 0.17 7 0.2 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 3 1 2 15 anion 3 4 9 10 hydrophobe 6 3 6 8 11 12 13 rings 15 1 0 1 0 0 0 0 1 2