40469923 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 47 8 8 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 11 20 12 21 4 5 10 22 7 9 23 6 24 25 8 26 27 8 28 13 11 12 14 15 16 17 29 30 31 32 33 34 35 36 18 37 18 38 19 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 10 22 1 1 4 3 7 9 23 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 47 -1.3951 0.1748 1.5921 0.8611 3.1038 3.6782 1.6041 2.8619 -0.579 1.0778 -1.633 -0.8426 3.5353 0.4848 1.1443 -2.9508 -2.1603 -3.2145 -4.6236 -2.5329 -0.1864 1.4653 0.8589 3.3317 3.6225 3.7439 4.7015 1.0689 4.4283 2.8797 3.836 -0.3705 1.23 0.1339 0.7664 1.574 -3.8115 -2.4283 -4.9577 -4.7214 -5.296 -2.158 -3.1508 -3.108 0.7452 -0.7068 -0.7498 1.8726 -1.9753 0.684 0.4019 0.8073 -0.4701 -0.5825 -0.9973 -0.0426 1.9279 0.7242 -1.2146 -2.0101 1.7503 3.129 0.3189 -1.6198 -0.8531 -1.2861 2.5925 -3.157 -0.1485 1.3228 1.6471 1.0127 -1.2507 -0.2606 -0.9696 -1.5781 -2.362 -2.8819 1.0682 1.3362 2.6977 4.018 3.2666 0.8703 -2.5215 -1.9225 -1.846 -0.4245 3.4757 2.9576 2.0098 -3.6363 -3.8741 -2.9242 -1.5038 0.8883 0.7987 -0.5443 0.5724 -0.0436 -1.4239 -1.1939 -0.3133 1.4642 -0.8099 0.3957 -2.0723 2.8306 0.8709 -0.5978 0.6078 0.1109 0.3371 -1.9741 1.6004 1.4993 -1.1411 -0.0977 1.5175 0.7244 -0.3778 -2.2888 -2.5354 -2.8758 -1.4823 2.7911 3.5175 3.2533 1.3657 -0.115 -0.961 1.1482 -0.4882 1.2734 0.4104 -2.5019 -1.1466 -2.7018 1.9193 0.9565 2.5104 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026985A300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.445 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17325191945587396547 11582403 64 16685333588549060721 12236239 1 16153421770564003006 12403259 226 18408881867048279059 12507560 14 17632307760627111359 12633257 1 18121201328298750688 12716301 132 18044067160168657561 13134695 92 17346876749632696217 13294875 104 17905850765944436089 13911987 19 17843983648475319940 14022347 108 17604713403784041211 14251757 17 18269270175499245764 14817 1 13918301445108499352 15375462 175 17894344488629227099 15848702 151 18060142063490890431 16752209 62 17241309361843684879 16945 1 18058743540128427331 19049666 15 18340197497253403508 20510252 161 18333732416174330157 20600515 1 17607793204277694709 20691752 17 17971176256918734043 20905425 154 18189612739921375679 21041028 32 17489317342860522417 23175994 123 18130516262107974940 23419403 2 18201428186246478072 23526113 38 18342163437039525644 23557571 272 18333735723694910724 23559900 14 18192999437450072173 238 59 17982976155124875197 2748010 2 18044093690513876127 2803657 2 17186996493470690722 298252 57 17169281329706991844 31174 14 18130787927231688437 3286 77 18131357448732953447 3524813 1 18410852191700254079 495365 180 17557983119715093305 57527295 17 17984692329551018318 5845 1 10852822499489164673 77492 1 16153425030354425604 81228 2 17684644716331641915 9981440 41 15653565290933401372 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 420.43 5.95 3.18 2.09 1.89 0.69 -0.24 -2.37 1.81 -0.25 -0.77 -0.42 0.63 2.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 876.486 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 239.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.36 10 -0.28 11 0.08 12 0.08 13 0.14 14 0.14 15 -0.3 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 -0.36 20 0.28 21 0.28 28 0.15 3 0.14 35 0.15 36 0.15 37 0.15 38 0.15 4 0.28 6 0.14 7 -0.29 8 -0.28 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 6 3 4 5 6 7 8 rings 6 9 11 12 16 17 18 rings 21 2 2 0 0 0 0 0 1 1