17747875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 12 13 14 22 14 10 11 10 12 12 20 21 8 9 10 15 9 16 17 18 19 13 14 13 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 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 -2.8472 -1.7629 -2.956 0.2913 1.1107 -0.372 2.6502 3.7351 3.2235 1.261 -0.9519 -0.1576 -1.239 -1.9853 2.9525 4.7239 3.4875 2.6353 3.8685 -1.1661 0.4419 -2.4592 -1.4731 2.3535 1.5298 0.9009 -1.3627 -3.1632 0.4591 0.0997 1.5088 -0.0327 0.4218 -1.7724 -0.9174 1.448 0.5199 -0.0965 -0.4808 1.8661 2.259 -3.4651 -3.7637 3.0442 0.3515 0.9475 -0.7911 -0.2976 -0.1901 0.1817 -0.5717 0.4006 0.3346 -0.3379 -0.0847 0.0195 0.0827 -0.045 -1.6144 0.0034 1.2813 1.1714 -0.107 0.7327 0.1392 0.9739 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010ECFA300000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.2807 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18341893039142394816 108231 29 18199187471990992049 11132069 177 18199758105514441635 12423570 1 7901556234832768687 13140716 1 18265056825356171066 13380535 76 18337386037410140175 14325111 11 18409729569228167148 14614273 12 18260825973748404845 14897335 6 18337665309147697373 15775835 57 18186518778862303944 15852999 172 17968654904825371053 16945 1 18264778837940331870 18186145 218 18271814462712538636 193761 8 18265900150943700803 20388701 513 18267306623820428642 20510252 161 18341897441061685512 20871998 184 18126855017041639374 21524375 3 18269832034499286532 2334 1 18409454665245568222 23402539 116 18269545199361439535 23419403 2 16554788749482752195 23559900 14 18270974462611195158 257057 1 17547564237809393022 2748010 2 18337123262689595839 305870 269 18192992617258277232 3071541 236 18334847363882809002 43471831 8 18334011679222200234 5706482 22 18411127022457685434 6333449 129 18411699897959201861 7364860 26 17980760437368359886 81228 2 18193570071079042714 84936 182 17837476471625517705 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 263.3 5.12 2.63 0.75 3.48 0.7 -0.02 -1.44 -0.4 -1.89 -0.31 -0.04 -0.18 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 550.26 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.18 10 0.59 11 0.4 12 0.41 13 0.18 14 0.63 15 0.1 16 0.1 17 0.1 18 0.1 19 0.1 2 -0.65 20 0.4 21 0.4 22 0.5 3 -0.57 4 -0.62 5 -0.62 6 -0.9 7 -0.07 8 -0.2 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 6 donor 3 2 3 14 anion 3 4 5 10 cation 3 5 6 12 cation 6 4 5 10 11 12 13 rings 14 0 0 0 0 0 0 0 1 3