160190 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 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 23 23 24 24 24 25 26 26 26 27 28 28 28 11 14 10 36 12 37 13 38 17 23 16 40 18 45 22 27 11 12 29 15 30 13 31 14 32 16 33 17 18 34 35 19 21 20 22 21 24 39 25 25 26 41 42 43 44 27 46 47 28 48 49 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 10 2 11 12 29 1 1 11 1 15 10 30 2 1 12 3 13 10 31 2 1 13 4 12 14 32 1 1 14 1 13 16 33 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 2.4803 0.4985 3.273 5.065 -1.3561 4.209 1.7978 -4.4907 -3.0026 1.6252 1.3229 2.8561 4.023 3.577 0.2075 4.6956 -1.1203 0.5085 -2.1384 -1.8397 -0.5121 -3.5283 -2.6645 -2.8737 -3.7267 -2.7944 -2.9783 -3.1135 1.7821 1.0382 2.6182 4.4271 3.2601 5.0157 5.5642 0.3444 2.5156 4.7185 -0.256 3.4359 -3.5788 -3.4063 -2.4276 -4.738 2.3694 -3.6589 -1.9014 -2.2036 -3.2603 -3.9786 0.7428 -1.6263 -2.2141 -1.7959 -0.6048 1.4765 2.665 1.9421 -3.0107 -0.7995 0.0164 -1.6876 -0.8956 -0.1092 1.0186 0.7745 0.6692 2.3013 1.5989 2.8828 3.2304 1.2027 -0.98 3.9326 -0.1773 -2.3891 -3.3558 -4.8076 -0.1472 -0.6476 -2.5518 -0.2196 -0.786 1.5148 0.1857 -2.2059 -2.6923 -2.3934 4.2242 1.9929 3.6104 4.18 4.8674 -0.5048 1.8844 -2.4879 -2.6792 -5.1392 -5.4139 -4.935 0.5618 -1.4206 -2.1898 0.0281 0.6175 2.5662 -0.8019 0.081 -0.9718 -1.1301 0.1363 -0.9288 -0.3392 0.895 -0.088 1.4369 0.1655 -0.55 -0.0425 -0.5047 -0.7577 0.2325 0.8769 -0.7519 0.7159 1.3628 0.2088 0.5916 -1.9977 0.9632 -0.2964 -1.1027 1.7002 0.6961 1.7453 -0.655 -2.5686 0.7127 -1.1176 2.2808 -1.5249 0.172 -1.111 0.9274 -0.8637 2.0297 1.9275 1.0977 -0.3066 1.247 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000271BE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.1813 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.248 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18264752295854592818 11578080 2 17845931965398762113 12035758 1 18265914496656261305 12236239 1 16516263807681327820 12363563 72 18043534021451466675 12553582 1 18120109508989413291 13034934 17 18129930291324987216 13083527 12 17976533137223735331 13140716 1 18336554922990003057 13583140 156 17417523738992575024 14081887 123 18409159996224094714 1454969 45 17979913036606153392 14790565 3 17903376817933822397 14844126 61 18261115144853427307 15042514 8 18335145306433987299 17492 89 18193000545568231771 17980427 26 17403146232890558724 19141452 34 18411705374485518745 20028762 73 18341339882363183373 20511986 3 16950575328832754556 21033648 29 18196361533502478416 21133410 52 16758306282042434702 21133410 58 17834947956192571463 21421861 104 17903094544261083963 23184049 29 18262245537553952041 23419403 2 17466190417203217925 23557571 272 18337957770888556652 23559900 14 18048602517337654542 3298306 158 17690283707706571527 3380486 145 18271250512205791681 469060 322 17483642930974393374 5265222 85 17542253184562490382 5385378 56 17544485154961088537 57527293 21 18410572924895890450 613672 6 18121489417547085515 9709674 26 18413108337989311389 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.4 8.8 5.12 1.43 6.45 1.78 -0.2 3.15 -2.52 -6.53 1.02 1.64 0.32 2.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1127.596 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 33 30 16 11 32 34 31 21 13 18 14 8 22 28 17 27 3 4 19 20 29 9 12 24 23 6 15 25 26 7 10 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.56 10 0.28 11 0.42 12 0.28 13 0.28 14 0.28 15 -0.14 16 0.28 17 0.08 18 0.08 19 0.09 2 -0.68 20 -0.14 21 -0.15 22 0.47 23 -0.06 24 0.14 25 -0.14 26 0.2 27 0.45 28 0.06 3 -0.68 36 0.4 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.4 44 0.15 45 0.45 5 -0.16 6 -0.68 7 -0.53 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 6 1 10 11 12 13 14 rings 6 15 17 18 19 20 21 rings 6 5 17 19 22 23 25 rings 28 5 5 0 0 0 0 0 1 78