9213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 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 2 3 3 3 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 4 5 6 8 4 7 8 9 6 10 11 12 17 16 13 18 14 19 15 20 13 21 22 15 23 24 1 1 1 2 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 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 -0.007 0.6987 -1.4825 -1.1573 1.1541 1.4843 -2.7149 -0.5958 -2.0652 2.0327 2.7166 -3.6112 -3.2868 3.2463 3.588 -1.1003 -2.988 -1.8285 1.7717 3.0106 -4.5668 -3.9903 3.9255 4.5358 -0.8556 1.9266 0.7878 -0.5239 -0.5161 0.8078 1.0748 1.9137 -1.555 -1.5673 1.0475 0.0405 -1.273 -1.308 0.0003 2.8762 2.0946 -2.5783 -2.5894 2.0649 0.2596 -2.0753 -2.123 0.2093 -1.1029 -0.4618 -0.0945 -0.4335 -0.4531 -0.1424 0.4983 -0.4081 -0.1805 -0.1648 0.4844 0.7693 0.4307 0.4658 0.7931 -0.6039 0.7564 -0.4593 -0.4262 0.7346 1.2367 0.6335 0.6968 1.2804 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000023FD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.7768 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.401 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18260829284820004122 11086676 242 18409455773320620528 11132069 177 18412821382681745354 11471102 22 18409172138117778386 12251169 10 18342176669696504195 12382932 28 18343022176979617257 12696612 119 18411142471349437164 13296908 3 18259982652144806690 13299463 15 7925623414762005927 14144814 61 18411983572048806395 15309172 13 17703785903494525094 15375462 189 17967812713188855050 15375462 478 18272651281302821799 15653759 3 18261674783402315402 15775835 57 17989207100546463786 16945 1 18411982455262422525 17804303 29 18269561533338213870 17844478 74 18336544928384684172 18186145 218 9223237355333741426 200 152 18130773599706105527 20361792 2 16443347576302339479 20528008 55 18342733001374328139 20559304 39 18338243785270834541 21267235 1 18410302418680538890 21501502 16 18338241573689653205 21501925 9 18410011078522333643 22112679 90 17055550346685399839 22445834 79 18339081596114731043 231179 274 13470413227339005003 2334 1 18411136969469937767 23388829 49 18055060232010017951 23402539 116 18342165641096369949 23419403 2 16265111334397862133 23463225 33 18409731785035665972 23559900 14 18192992621938671790 2748010 2 18051696546688701197 7364860 26 18267871755749468988 84936 31 15912209685549443734 8809292 202 18263085431315095138 90316 7 18188769444425100705 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 297.84 6.01 1.94 0.87 0.03 0.27 0.01 -1.38 2.17 -0.01 -0.17 0.01 -0.03 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 667.219 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 156.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.17 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.06 17 0.15 18 0.15 19 0.15 2 -0.63 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 0.09 4 0.08 5 0.08 6 0.18 7 -0.15 8 0.3 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 6 3 4 7 9 12 13 rings 6 5 6 10 11 14 15 rings 7 1 2 3 4 5 6 8 rings 15 0 0 0 0 0 0 0 1 1