54699095 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 8 8 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 12 13 14 14 14 15 15 15 16 16 16 11 30 12 5 12 14 7 15 16 6 8 9 11 8 10 17 10 18 19 13 13 20 21 22 23 27 28 29 24 25 26 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 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 27 28 29 30 -2.2041 -3.711 -1.4029 3.4118 -0.3135 -0.5838 2.0787 1.0247 0.4935 1.8133 -1.9865 -2.7347 -2.982 -1.1151 3.6982 4.5133 1.2299 0.3181 2.5943 -4.0193 -0.5538 -0.5486 -2.0351 5.4828 4.5025 4.4863 4.7766 3.2953 3.2969 -3.1647 2.8152 -1.6444 -1.3088 -0.358 -0.3742 1.0104 0.102 -0.8107 1.9144 1.4633 1.4546 -0.8943 0.5662 -2.7409 -1.7785 0.5836 -1.8751 2.9878 2.2167 0.8859 -2.9972 -3.0046 -3.3326 0.0729 1.2336 1.196 -1.9732 -2.2884 -2.2399 2.9689 0.0454 -0.0502 0.0093 -0.002 0.0177 0.0093 -0.0027 0.019 -0.0297 -0.0322 0.0219 -0.0206 -0.0062 0.0164 0.0365 -0.0319 0.031 -0.0503 -0.0559 -0.0082 0.9203 -0.8822 0.0167 -0.0305 0.8501 -0.9401 0.0409 -0.8456 0.9458 0.0456 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342A45700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.5588 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.394 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18413665803697036448 10616163 171 18411704313697609990 10967382 1 18122625217152104225 11132069 177 18337948996212004432 12032990 46 18411422812544543206 13140716 1 18122348153080719034 13380535 76 18196087738322125957 13583140 156 14333137342551407135 14115302 16 17895761827657793159 14144814 61 18410573981167830778 14325111 11 18338517439481422664 15196674 1 18410573968108861922 15442244 35 18337390435894364714 15536298 74 18270682099101578472 16752209 62 18337658755196447531 16945 1 18338517555092001353 17804303 29 18342179981258869992 19422 9 18261396615956552428 19591789 44 16324579086521823332 200 152 17988352750400520063 20510252 161 18343865498024111080 20711985 365 18409730689892819573 20871998 184 18273495671561985807 21029758 11 18343013428342413625 21267235 1 18409739482065622114 21501502 16 18410863186859106676 2334 1 18338797801676501290 23402539 116 18271800272346379719 23463225 33 18409168788217282630 23557571 272 18272380771852521116 23559900 14 18127126365297823126 2748010 2 18195252117842868239 335352 9 18050285865017797140 43471831 8 18262515884049574019 5104073 3 18411699855478891794 54173680 148 18337392750412615659 7364860 26 18124877013035397296 8809292 202 18189899896949661643 9709674 26 18412549808095762638 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 307.57 6.51 2.66 0.59 4.42 0.15 0 1.22 0.05 -1.34 -0.02 0.03 0 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 656.831 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 172.1 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.53 10 -0.15 11 0.05 12 0.62 13 -0.14 14 0.3 15 0.37 16 0.37 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 3 -0.48 30 0.45 4 -0.84 5 0.12 6 0.03 7 0.1 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 donor 1 2 acceptor 1 4 cation 6 3 5 6 11 12 13 rings 6 5 6 7 8 9 10 rings 16 0 0 0 0 0 0 0 1 3