10023982 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 48 49 50 51 52 53 54 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 37 2 39 2 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 26 19 27 20 28 24 29 21 22 8 22 35 9 11 30 10 31 32 12 33 34 14 17 13 16 14 15 18 19 20 36 21 37 23 38 20 24 25 24 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 11 30 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 48 49 50 51 52 53 54 0.7093 3.4258 4.716 -5.2517 -4.5549 0.4032 0.3001 -0.7269 -0.1507 0.4546 -1.5486 1.2402 0.5748 -0.9076 1.3201 2.6336 -2.7706 -1.5635 2.7068 3.3616 -3.783 0.7729 -2.9798 -3.9633 1.8156 0.5752 3.6439 5.4882 -5.9413 -1.3725 0.6123 -0.9475 -0.3396 1.0855 0.6815 3.1556 -3.0992 -0.9917 -3.2421 2.5937 1.3474 2.2773 -0.087 1.5519 0.1335 4.2252 2.6912 4.2102 6.5459 5.2496 5.3102 -6.0222 -5.4621 -6.9551 1.9624 2.1444 0.8085 1.7038 -0.293 -4.5913 -2.2663 -2.119 -2.2387 -0.9814 -0.8614 -0.132 0.5575 0.4423 1.3178 -0.0366 -1.0389 1.5994 1.4047 0.7306 -0.0362 -3.4952 1.8512 1.1973 -3.3627 1.2375 3.5153 -0.1727 1.1527 -3.0014 -3.0287 -2.5889 -0.369 -1.2834 -1.4375 -0.5661 -2.0545 2.5018 2.7552 -2.6599 -3.0025 -4.3358 0.3766 0.905 1.9035 3.9695 4.0473 3.6058 0.0276 -1.1758 -0.116 0.0631 1.4218 1.5643 -1.4221 -1.1545 0.8921 0.0945 -1.6982 -0.5558 -0.5504 0.4633 1.8925 2.5305 0.1646 1.5665 0.5311 0.3994 -0.3839 1.6755 -0.3706 0.6113 -0.2621 0.7663 -0.776 -0.9685 0.648 0.0243 -2.046 -2.641 -0.8306 0.203 1.1966 0.349 1.9018 2.5625 2.9775 3.3762 -0.9952 2.4692 -0.5905 0.8352 1.1975 -1.7335 -2.9662 -2.2344 -2.5104 -3.0068 -3.3872 -1.6376 -0.744 0.1017 0.3939 0.5708 -0.8755 1.113 2.1446 1.2053 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0098F42E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.0009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112662 9 18408881841304511478 11370993 70 18201434805254967158 11488393 25 17975680706796947090 12236239 1 18334853922372093513 12422481 6 17978480093545066978 12788726 201 17687174705334945218 13140716 1 17458904972281527232 133893 2 17912952511727615683 13583140 156 17200226247580112672 14955137 171 17895204280810224945 1813 80 17834394519189692707 18681886 176 18339631330691588600 20691752 17 17897167922720252259 20775438 99 16331558288235343431 21033648 144 18114175393184331445 22149856 69 18270420317351397505 22182313 1 17972031432305066997 23366157 5 18265894649264739419 23419403 2 17614052526290317811 23559900 14 18202283606809735544 23598288 3 18046630285176952626 38695281 34 18341609296164554143 4017518 198 17989208141005502574 404807 14 16908647467495637542 474 4 18259701181901088977 5081480 168 17910957937763491365 5265222 85 18271532009052905828 59755656 215 18268993089847353405 6287921 2 18198617731747120559 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.61 8.89 3.95 2 5.69 3.73 -0.16 -6.51 0.5 -2.37 -1.91 -0.56 0.54 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1189.06 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 17 3 4 11 22 18 6 8 15 14 9 5 13 20 19 2 16 12 7 21 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 0.03 14 -0.03 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.54 22 0.57 23 -0.15 24 0.09 25 0.06 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 5 -0.57 6 -0.57 7 -0.73 8 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 12 13 15 16 19 20 rings 7 11 14 17 18 21 23 24 rings 7 8 9 10 11 12 13 14 rings 29 1 1 0 0 0 0 2 1 2