3017965 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 31 32 8 8 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 1 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 15 8 14 10 15 5 20 21 5 6 7 16 6 17 18 19 8 9 11 10 22 12 12 23 13 24 25 26 27 28 29 30 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 4 5 6 7 16 3 1 5 3 4 6 17 3 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 31 32 1.4811 -3.0051 4.2944 1.8122 2.9239 2.2622 0.4857 0.3785 -0.6543 -1.9016 -0.8687 -2.0087 -3.3355 1.8354 -3.6995 2.0919 2.7158 1.6462 2.8062 4.9599 4.4679 -0.5801 -0.9443 -3.2236 -3.8882 -3.9317 1.0466 2.0179 2.7547 -4.0281 -4.5811 -3.0614 -1.8547 1.3523 0.5654 0.9345 0.7667 2.1029 0.3143 -1.054 1.1178 0.5532 -1.6186 -0.8151 -1.4366 -2.4478 1.5197 0.9663 0.2542 2.4564 2.892 0.8621 -0.4273 2.1846 -2.6864 -2.4046 -1.5981 -0.805 -3.1281 -1.6811 -3.0222 0.5559 2.1395 2.0291 -0.0901 -0.1545 -0.0766 0.4329 -0.5541 -0.3861 0.1453 -0.1037 0.1271 -0.1404 -0.3709 -0.3894 -0.6769 1.1575 1.0798 1.4841 -1.4885 -1.2049 0.1206 -0.7891 0.0762 0.325 -0.5627 -1.1778 0.2537 -1.3439 1.4939 1.9167 1.0141 1.48 0.8949 1.8089 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E0CED00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.0056 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18412252935513362234 108231 29 17472700703225044699 10967382 1 18267021665435343420 10980938 120 18337956679597202064 12346645 44 18412546543450651409 12491281 212 18411987965969142417 12644460 14 18190191091431692481 13140716 1 18340202969358379915 13380535 21 18412271609962255679 13380535 76 18410292518854592775 14325111 11 18340206400858011508 14614273 12 18188755258369246357 14897335 6 18413105035528771341 15279307 12 18412263934755607355 15536298 74 18271805688310624230 15775835 57 18411424994277263748 16945 1 18196925785083489367 18186145 218 18341334469818492108 19021347 11 18334850645470061482 201361 129 18408608054097675544 20510252 161 17979919637406190345 21501502 16 18411975837113510015 21524375 3 18338234976419348676 2334 1 18412257342160214583 23402539 116 18127963307487200844 23463225 33 18335413565453345464 23552423 10 18336257977208743543 23559900 14 18131072658775141944 23598291 2 18268703918452824031 25147074 1 18341883066228262135 2748010 2 18411980235117732407 276578 36 18340779151699871136 305870 269 18334293158567152774 353137 74 18267296715409887807 43471831 8 18334848459326589234 528862 383 18263362503738914986 53812653 166 18343021081868607688 57177213 63 18333731359469736158 7364860 26 18269838618863811174 81228 2 17615965955721421440 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.97 5.98 2.45 0.88 0.03 0.78 0.16 -2.04 0 -0.29 0.39 0.17 0.12 -1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 607.569 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 19 22 20 23 5 17 11 16 4 21 14 10 7 8 18 12 9 15 6 1 13 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.36 10 0.08 11 -0.15 12 -0.14 13 0.14 14 0.28 15 0.28 16 0.1 17 0.1 18 0.1 19 0.1 2 -0.36 20 0.36 21 0.36 22 0.15 23 0.15 3 -0.88 4 -0.07 5 0.06 6 -0.2 7 -0.03 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 7 8 9 10 11 12 rings 15 2 0 2 0 0 0 0 1 1