16425001 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 13 14 14 15 15 17 17 18 18 18 19 19 20 20 22 23 24 25 25 26 26 28 28 29 29 30 30 31 22 28 23 28 21 27 6 12 17 13 32 12 16 16 27 21 27 41 11 12 13 14 15 18 16 21 19 20 25 26 33 34 35 22 36 24 37 23 24 38 29 39 30 40 42 43 31 44 31 45 46 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 -4.9924 -5.9935 -2.8017 0.5329 2.6713 1.9331 1.9418 1.2137 -1.0921 0.3557 -0.7743 1.7466 0.5779 -0.5254 -2.1544 0.8914 4.0857 -0.3675 -2.867 -2.7385 -1.5983 -4.1522 -4.7239 -4.042 4.72 4.8443 0.2457 -6.1572 6.1126 6.2369 6.871 2.2835 -0.1706 -1.4145 -0.2384 -2.4329 -2.1815 -4.4957 4.1599 4.3747 -1.7766 -7.0072 -6.3778 6.6066 6.8279 7.9553 1.4493 1.7967 -2.3269 -5.4321 1.2 2.3261 -1.1208 -3.2588 -3.8444 0.7208 -0.1713 0.1549 2.0531 -1.5031 0.3481 -2.0064 1.1553 3.2007 0.6332 0.5509 -2.5534 1.1163 1.3148 1.0412 0.0966 2.1698 -4.2343 1.8788 0.0524 2.1256 1.0668 3.2546 3.7914 2.9019 3.8539 0.4839 0.3286 1.1994 -0.6952 3.0006 -4.5956 1.2517 2.9182 -0.7686 2.9145 1.0329 -1.797 0.3674 0.1792 -0.0322 -0.0135 0.1118 -0.0324 -0.0313 0.073 0.1344 0.1594 0.0153 0.1747 0.1005 0.2514 0.0121 -0.0812 0.2504 -0.9158 1.5141 0.1234 -0.7795 0.4565 1.6242 -0.7316 0.5028 0.0016 -1.0631 -0.7976 0.4366 -0.2136 -0.0825 1.1513 0.2794 -0.6192 -1.8992 2.4216 2.5959 -1.219 1.0227 0.0899 -1.3557 -1.332 -1.3089 0.8927 -0.2659 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FAA02900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.9489 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.388 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18408323276866659957 10411042 1 17402331971906421866 105312 117 18260260863030788437 10675989 125 17975970969345343117 10693767 8 17987791887216344414 10835480 77 18200590432324112888 10906281 52 18058750077528224596 10940486 97 18118128202190251276 1100329 8 18339929332639345344 11135609 187 18411412878892154473 11135926 11 18338797810757000877 12236239 1 17632296748916695425 12293681 160 18060699485314909320 12422481 6 17458347424879499382 12597179 24 18187088334428006195 12643181 29 18411421727025443950 12969540 114 18408595955201514484 13140716 1 18410017602409494650 138480 1 17762339110999805339 13911987 19 18408881819814364157 14415360 78 18265595736673744181 14790565 3 18340215076850497464 14856354 85 15936416666653784960 14866123 147 18267871764207833866 15439362 3 18193272997482849829 15927050 60 18412824681512865975 18608769 82 18339364175647285491 20505436 4 17917431987267177733 20554085 129 18129923629498317680 21033648 29 18341323509098908960 21236236 1 18340487888476790542 21279426 13 18342184366963824526 21307412 95 18129404665128102566 21796203 349 16612559950637830978 23558518 356 17757270757917715232 23559900 14 18272375321787312336 23569917 315 18342178868815796894 23576562 1 17969791975847888196 266924 87 18193835933897702885 283562 15 18271811155588448648 335352 9 18411703184479667156 340366 18 18115312301229614412 350125 39 18194409011741879369 38695281 34 18410293596938791826 4015057 19 17274538853508282544 404807 14 14685869305979447332 4058900 60 18262242097227398641 4073 2 18269837679046578208 4408954 64 15724781710957141586 4516262 110 18340204073687948117 484989 97 18194115455539610335 5385378 56 18337963268488543089 563151 74 17982204195758499497 59755656 215 18410294666602264444 59755656 520 18411415133169327069 6669772 16 18341335500700379390 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 589.58 13.52 4.77 1.01 8.77 8.11 0.01 -13.07 2.29 -0.39 -0.18 -1.18 -0.44 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1346.977 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.36 10 0.01 11 -0.03 12 0.49 13 -0.04 14 0.03 15 0.03 16 0.65 17 0.1 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 0.62 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.84 28 0.56 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 44 0.15 45 0.15 46 0.15 5 -0.15 6 -0.5 7 -0.66 8 -0.66 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 1 9 donor 3 5 7 12 cation 5 1 2 22 23 28 rings 5 5 6 10 12 13 rings 6 15 19 20 22 23 24 rings 6 17 25 26 29 30 31 rings 6 7 10 11 12 14 16 rings 6 8 9 14 16 21 27 rings 31 0 0 0 0 0 0 0 1 15