57483582 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 16 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 9 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 11 11 11 12 12 13 14 14 14 15 15 15 5 6 7 16 16 16 16 10 10 11 12 10 13 14 15 17 18 13 19 20 21 22 23 24 25 26 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 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 1.2549 2.926 2.6996 3.8212 0.2358 1.1314 1.2321 -2.1149 -1.6227 -1.1072 -1.9841 -3.2935 -2.9817 -0.8652 -2.0619 2.7303 -2.7807 -1.0326 -4.2006 -3.5438 -0.55 0.0136 -1.4846 -1.3162 -1.8956 -3.0462 -0.3778 -0.7193 1.3471 -0.0747 0.0883 0.5048 -1.8209 -0.5157 1.5483 0.3614 -1.9198 0.121 1.428 2.7725 -2.8039 0.0608 -2.1859 -2.0814 -0.4523 2.3001 2.857 2.7586 3.6336 -2.5106 -3.8513 -2.7239 0.5897 -1.3604 -0.6947 0.5218 -0.581 1.7322 0.7186 -0.3861 0.0052 -0.3313 -0.7188 -0.0797 0.168 0.17 0.5165 -0.27 -1.4229 -1.2359 -0.0812 0.4419 1.2132 -0.48 -0.0962 1.2605 0.2483 0.9891 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036D213E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.7324 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.313 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 17530675507193682068 13538477 17 18260540121836197715 15076042 46 18193271897612162219 15279307 12 18259981539870116307 15309172 13 18265903462658554065 15775835 57 18269835324602445449 16945 1 18409449150401811669 19868273 325 18339637944814188189 20279233 1 17346595287814927478 20510252 161 18201157629414250753 20645476 183 18261109621888876783 20871998 184 18272656787614783167 20871999 31 18337663209383391655 22802520 49 18272660072889990466 23402539 116 18341036450347656412 23557571 272 18272374225968940360 23559900 14 18201154370193163506 2748010 2 18052804025797276449 81228 2 18341880940224472019 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 283.73 5.34 2.58 1 2.76 0.27 -0.13 0.11 0.51 -1.98 -0.27 0.52 0.13 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 568.598 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 22 23 20 2 12 18 19 3 16 8 15 13 21 17 9 14 7 11 5 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 1.38 10 0.9 11 0.51 12 0.2 13 0.2 14 0.51 16 1.13 19 0.15 2 -0.34 20 0.15 3 -0.34 4 -0.34 5 -0.28 6 -0.65 7 -0.65 8 -0.76 9 -0.76 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 6 acceptor 1 7 acceptor 3 8 9 10 cation 5 8 9 10 12 13 rings 16 0 0 0 0 0 0 0 1 1