5281345 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 8 8 7 7 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 16 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 12 41 15 6 10 16 14 19 40 6 7 12 25 8 26 9 11 27 13 28 29 10 18 30 31 15 32 33 34 35 14 17 15 36 37 38 19 21 20 39 22 42 43 44 23 45 24 46 24 47 48 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 5 6 7 12 25 3 1 6 3 5 8 26 1 1 7 5 9 11 27 1 1 9 7 10 18 20 39 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 -1.307 0.0867 -1.9682 2.4035 -1.3205 -0.8629 -2.127 0.2255 -3.2687 -2.8833 -1.3208 -2.1016 1.289 1.1599 0.0109 -2.6683 2.6549 -4.5442 3.321 -4.9712 3.3874 4.6785 4.7458 5.3804 -0.4301 -0.376 -2.4954 0.699 -0.2014 -2.405 -3.7767 -1.1609 -1.9234 -2.2776 -3.0769 -3.3963 -3.2165 -1.968 -5.3309 2.6073 -0.4816 -5.0403 -4.3122 -5.9664 2.9105 5.1718 5.3093 6.4359 -1.8854 3.3762 -1.9372 1.7536 -0.2859 -1.3673 0.8422 -0.8979 0.1964 -0.9302 1.7692 -0.8751 0.0043 1.3421 2.2419 -3.0495 -0.3774 0.5804 0.7377 1.6816 -1.5731 0.726 -1.6036 -0.4688 0.1375 -2.1777 1.4785 -1.7982 -0.4102 -0.4872 -1.4259 1.3646 2.6714 -0.1037 -1.2831 -2.7462 -3.6128 -3.7593 0.0707 2.6834 -1.4769 1.328 2.5531 2.0295 -2.4703 1.6108 -2.5238 -0.5117 -2.6543 -0.3053 0.9405 -0.2162 -0.8848 0.138 -0.2026 1.145 0.5679 1.5031 0.7305 -2.0754 0.5887 0.2128 0.1714 0.3135 0.3547 0.4065 -0.1453 -0.5008 0.5225 -0.4865 0.1867 -0.3102 -1.3597 -0.4213 -1.0163 1.5617 2.0263 2.3849 1.9062 1.7325 0.9126 -2.834 -1.8137 -0.4401 1.0778 -0.1399 0.9565 -0.5553 -2.9663 -1.5338 -0.4486 -0.2024 0.9071 -0.8747 0.3156 -0.5657 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050964100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.3525 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.834 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18335426823901467329 10906281 52 18197799729561561537 12011746 2 18186798063732552893 12236239 1 18201438060613506145 12422481 6 17769117660403829251 12553582 1 18337942429375683952 12592029 89 17775007851948166279 12788726 201 18198906916232579336 13140716 1 18410283744563292738 13224815 77 18339916113014169360 14115302 16 18041289811018728628 14790565 3 18264212400537347857 15099037 51 18409448055554533329 15196674 1 18335143110982999480 16752209 62 18195794189870891752 16945 1 18340225041332288625 17349148 13 14045742629501266898 17980427 23 13542186133780717634 18186145 218 17603860122631396882 20602899 9 16415757535865011735 20775438 99 17120814063055740055 21267235 1 18335996297656906386 21279426 13 18118685409592653037 21285901 2 17915747478727768100 221490 88 18117007782529276616 229495 10 16662307517825335043 23402539 116 18341607096834927670 23559900 14 18411135866455159776 23728640 28 17918272060699405383 3004659 81 18040720230200038346 335352 9 18335986376266706069 34934 24 18410008853660813208 5104073 3 18336267933232866176 6287921 2 17244437613647244172 70251023 43 17767108071314126479 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.21 9.28 2.77 1.35 6.19 0.27 -0.81 -0.45 -0.32 -1.17 -0.02 -1.07 -0.73 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1026.293 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 4 3 6 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 10 0.41 11 0.06 12 0.28 13 -0.18 14 -0.24 15 0.59 16 0.27 18 -0.29 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.81 39 0.15 4 0.03 40 0.27 41 0.4 45 0.15 46 0.15 47 0.15 48 0.15 6 0.27 7 0.14 8 0.18 9 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 3 cation 1 4 cation 1 4 donor 5 4 13 14 17 19 rings 6 17 19 21 22 23 24 rings 6 3 5 6 7 9 10 rings 24 3 2 1 1 1 0 0 1 10