4168 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 17 8 8 7 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 20 20 20 19 15 20 13 7 8 9 10 13 29 18 38 39 10 21 22 11 25 26 12 27 28 23 24 30 31 32 33 34 35 14 15 16 17 19 36 18 37 19 40 41 42 1 1 1 2 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 1 1 1 1 2 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 4.0987 1.8803 -0.1533 -4.2934 -0.6576 5.6261 -2.8748 -4.7809 -5.0745 -2.0597 -6.2381 -4.5815 0.1935 1.6207 2.3902 2.1326 3.7277 4.2679 3.4703 1.3057 -2.7031 -2.4813 -2.2953 -2.2121 -4.2575 -4.6537 -6.121 -5.0566 -0.3179 -6.5108 -6.4234 -6.9189 -5.3218 -4.4472 -3.6474 1.5392 4.3442 6.1893 6.034 0.4897 0.9023 2.0689 -2.9554 2.36 0.9768 -0.1528 -0.8834 -0.3267 -0.1109 -1.5316 0.6687 -0.9343 -1.6001 2.1058 0.0832 -0.0168 1.1255 -1.2694 1.0114 -0.2431 -1.3836 3.0768 -0.4704 0.91 -2.0003 -0.5822 -2.1416 -2.0116 0.7171 0.268 -1.5531 -2.6406 -1.024 -1.254 2.7428 2.4971 2.226 -2.1736 1.9047 0.5108 -1.2286 2.507 4.0179 3.3037 0.6034 -0.5782 -1.5631 0.0477 -0.2723 0.7356 0.4009 0.0525 0.9717 -0.5854 -0.3718 0.9798 -0.7951 -0.3951 -0.3073 -0.1199 0.0713 0.3542 0.2588 0.5125 1.4245 0.3487 -0.5458 -1.6123 -0.6883 1.0308 0.6536 1.9931 0.4101 -0.5825 -1.285 0.4119 1.4775 -0.0345 1.5373 -0.2204 0.1434 0.7983 0.9432 0.9682 0.129 1.2635 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000104800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.0344 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.53 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18114471153248135321 10688039 33 18040714731962086916 12107183 9 18051697638032426643 12166972 35 18060139872667075865 12236239 1 18131070433185263906 12251169 10 18412261765691693078 12403260 363 18343021125398327869 12507557 5 18343585136087592577 12596602 18 17988923375081081258 12670546 56 18413106182437812243 13073987 5 18413388726745666627 13167823 11 18412544336307420927 13533116 47 18336265747369168923 13911852 28 18263074414555623954 13914758 101 18187639173317080701 14251739 40 18410579487279032899 14341114 176 18340212903464533755 14466204 15 18341332184842915969 14790565 3 17975704101853554516 14849402 71 18268711804345784232 15238133 3 18410586067174517076 15475509 84 17915175720477054320 15527383 91 18260828219705200556 15885798 251 18335139735529055616 1813 80 17168150009477490942 20645477 70 18113893875173428086 20715895 44 17913498939601771697 21065198 48 18412547604624097619 21267235 1 18409731747198741822 22224240 67 18336255847712002194 23402539 116 18273492386666267847 23557571 272 16056614161532324451 23559900 14 17969784266576048563 2838139 119 13038898933089784282 314173 85 17095244696385656735 345986 75 18191011310279513978 351380 180 18411702110547769865 4214541 1 18411420614122479467 5104073 3 18341899571745350875 67856867 119 18270678792034646457 9971528 1 17821730563440794957 9981440 41 17400919090605380713 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 386.78 13.31 2.77 0.95 12.89 0.83 0.07 -4.85 -3.42 -1.14 -0.47 0.21 0.17 -1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 774.604 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 52 49 1 13 27 37 81 23 80 45 50 78 59 73 35 20 46 55 26 12 34 32 7 66 64 43 22 16 76 63 41 15 6 75 71 39 68 61 18 19 21 58 77 30 51 17 83 10 9 36 33 48 42 24 82 56 65 69 29 5 54 3 44 57 53 8 4 11 72 60 40 25 14 62 79 70 74 28 38 47 31 67 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 23 1 -0.18 10 0.3 13 0.54 14 0.09 15 0.08 16 -0.15 17 -0.15 18 0.1 19 0.18 2 -0.36 20 0.28 29 0.37 3 -0.57 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.81 5 -0.73 6 -0.9 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 6 14 15 16 17 18 19 rings 20 0 0 0 0 0 0 0 1 3