10889942 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 8 7 7 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 9 6 9 19 5 7 14 28 29 8 9 7 10 13 11 12 17 20 15 21 16 22 18 23 15 16 24 25 18 26 27 2 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 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 -0.3189 1.8196 0.6818 -5.7152 -0.0994 2.6535 2.0722 -1.5642 0.4479 4.0405 -2.2618 -2.2372 2.9056 -4.3195 -3.6418 -3.6173 4.8604 4.2939 2.2444 4.489 -1.7425 -1.6987 2.4783 -4.1777 -4.134 5.9403 4.933 -6.2068 -6.2247 2.5546 1.7096 -0.8506 -0.6378 0.1859 0.5889 -0.6774 -0.0301 1.6043 0.747 -0.1204 -0.1411 -1.8002 -0.4344 -0.323 -0.3436 -0.3795 -1.6522 2.632 1.7357 -0.0341 -0.071 -2.7991 -0.3916 -0.4285 -0.2664 -2.5302 -0.7205 -0.7056 -0.079 0.0438 -0.0461 0.0322 -0.0186 0.0318 -0.0262 -0.0049 -0.0119 0.0644 -1.2066 1.2091 -0.0522 0.0197 -1.1944 1.2213 0.0382 -0.0207 0.0651 0.1077 -2.1574 2.1504 -0.0953 -2.1375 2.1739 0.0627 -0.041 0.912 -0.8389 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A62AD600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.6384 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18408604786012671976 11796584 16 16660359264619411050 12032990 46 18335140877700173556 12107183 9 17268086644250789019 12236239 1 17775568654380710595 12553582 1 18342449331748691078 12596602 18 17275101773101331891 12670546 56 17489585666705239041 13134695 92 18341047505715373541 13140716 1 18195240255712844128 13544653 18 18335143068165130156 13760787 5 18411702097341062780 13862211 1 18410290290310183922 14115302 16 17603596247887443670 14252887 29 18201444649277960966 14386348 63 17967817158369099859 15196674 1 18410855413210829004 15375462 189 18131631184067736112 15848702 151 18202289060869510495 16945 1 18410855486557523940 17357779 13 18261099764564789269 1813 80 18271822189321774828 18186145 218 17386005052792416321 200 152 18343579638270652843 20279233 1 17821451261243093859 20645477 70 18408884014658644654 21033650 10 14346919618153580662 21267235 1 18412832356903734182 21641784 216 18042423377949195364 22094290 60 16588022398843555013 221357 26 18261382348360396005 221490 88 18119251907036339811 22646028 1 17917990581290505591 23175994 123 18186524310753833581 23184049 59 18343867731443937054 23402539 116 18341609287284163743 23559900 14 17385723578443518314 26918003 58 18113618984518336146 2871803 45 18260548883970408322 34797466 226 16371019506857545942 465052 167 18343026600722475542 474 4 17771613826935906640 5104073 3 18268984285881555704 5283173 99 17970056764897667901 573450 72 17060339621804204699 602551 16 15123498259395269934 77492 1 17703794755733176309 83771 10 18413106143466751336 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 349.62 10.23 1.67 0.94 2.94 0.67 -0.01 -3.78 -0.15 -1.45 0.03 1.01 -0.09 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 775.813 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.37 2 -0.55 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.63 4 -0.9 5 0.36 6 0.12 7 0.18 8 0.09 9 0.63 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 6 2 3 5 6 7 9 rings 6 6 7 10 13 17 18 rings 6 8 11 12 14 15 16 rings 18 0 0 0 0 0 0 0 1 6