51346826 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 9 9 9 8 8 7 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 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 18 18 19 17 17 17 20 30 20 7 8 21 10 11 14 15 12 13 17 12 22 13 23 24 25 16 26 18 27 19 20 19 28 29 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 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 -4.5882 -4.9704 -5.5503 5.0786 2.9723 0.5648 -0.7016 1.8737 -3.2108 -0.9111 -1.7467 -2.1656 -3.0014 2.1708 2.871 3.4649 -4.552 4.1652 4.4622 3.7746 0.5294 -0.122 -1.5957 -2.3094 -3.8095 1.4049 2.6518 4.9412 5.4826 5.2771 -1.6382 -1.2702 0.2071 -2.2059 -2.7786 1.7823 1.1761 1.3079 -0.0241 0.161 1.591 -0.4392 0.991 -0.0406 2.1868 -0.5101 -0.6661 1.7171 0.3688 -1.9159 2.7521 -0.167 2.3804 -1.2249 1.3208 -0.7273 3.2395 2.4019 0.046 -3.1559 -1.1015 1.0072 -0.471 -0.0107 0.6235 0.2965 0.1874 0.0701 -0.029 -0.7462 1.0128 -0.8542 0.9045 0.2684 -0.3528 0.044 -0.1442 -0.5775 -0.3789 0.2518 0.5979 -1.4173 1.7447 -1.5908 1.552 0.6202 -0.5119 -0.9071 -0.5654 0.1322 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030F7D8A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 64.5775 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18271247234829493326 11796584 16 17988648518843847013 12107183 9 17908430155941289929 12236239 1 18201723967959653332 12410352 35 18272646852985973855 12553582 1 17988916790880281452 12596602 18 17275106179790343482 12616999 72 18114465651732769300 12788726 201 17846229846828620865 12839892 36 17203326723914168375 12916754 54 18408886204780631756 13009979 54 17987524706549605624 13167823 11 18413110554371777601 13533116 47 18412263960620200929 13836976 161 18114467872542162964 13955234 65 18268147733300046480 14576447 43 18411703192890194916 14767858 380 18116736058020196574 15196674 1 18412265004118061544 15342816 4 18342466936867298772 15375462 189 18201719574202730944 15537594 2 18272094949635722831 15848702 151 17967250927282392589 17492 89 18341335474766953774 17834072 33 18411702122757659445 17857418 61 18342453738031513851 18222031 100 16845287285163169765 193927 3 18341903948021684110 19422 9 18341618083593684816 200 152 18411419539995936489 20028762 73 18342453695789716614 20281475 54 18412826858950040872 20291156 8 18267864995744757992 20645477 70 18186799188681668584 21054139 6 18267865163285484004 21065198 48 18272094872463701856 21267235 1 18341621395377278470 22224240 67 18269263729666399688 2255824 54 18337115657078123932 22646028 28 18342457032208204256 235170 7 17313094267901834671 23559900 14 18334574684920187737 23596394 208 17676478428485861894 2871803 45 18187081741579002576 3004659 81 18260827073122934226 312423 11 18340500984101185808 314194 84 18341333391754859347 33382 64 18263371442114672979 33824 294 18335138726480773040 3411729 13 16199008699789400584 34797466 226 16443354221028047229 351380 3 18059858393342474751 4072396 5 17489872622772330269 46194498 28 17386006233898062517 465052 167 18272938262448880575 5104073 3 18201442454096005873 5281201 14 17676485038551573692 559249 180 18268708308252123001 573450 72 17917997148569879489 960060 61 17967820439882317828 9709674 26 18260835907654319568 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 373.05 11.79 2.41 0.91 6.05 0.83 0.01 5.09 -0.83 -2.84 0.27 0.58 0 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 808.367 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203.4 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 19 12 18 14 8 13 10 16 7 11 2 9 15 5 17 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.34 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 1.16 18 -0.15 19 -0.15 2 -0.34 20 0.63 21 0.4 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.5 4 -0.65 5 -0.57 6 -0.6 7 0.1 8 0.1 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 4 5 20 anion 6 7 9 10 11 12 13 rings 6 8 14 15 16 18 19 rings 20 0 0 0 0 0 0 0 1 1