REMARK Name = BDB052684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.979 1.829 0.133 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.881 1.040 -0.240 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.113 -0.183 -0.906 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -2.408 -0.658 -1.169 0.00 0.00 -0.016 A ATOM 5 C LIG 1 -3.484 0.138 -0.750 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -3.274 1.365 -0.109 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.624 -1.941 -1.859 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.902 -3.095 -1.521 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -2.123 -4.297 -2.202 0.00 0.00 +0.077 A ATOM 10 C LIG 1 -3.073 -4.313 -3.211 0.00 0.00 +0.125 A ATOM 11 N LIG 1 -3.800 -3.228 -3.571 0.00 0.00 -0.262 NA ATOM 12 C LIG 1 -3.553 -2.079 -2.894 0.00 0.00 +0.119 A BRANCH 9 13 ATOM 13 C LIG 1 -1.349 -5.495 -1.827 0.00 0.00 +0.338 C ATOM 14 O LIG 1 -0.504 -5.547 -0.954 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -1.667 -6.574 -2.561 0.00 0.00 -0.477 OA ATOM 16 H LIG 1 -1.092 -7.285 -2.205 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 4 7 BRANCH 1 17 ATOM 17 O LIG 1 -1.699 3.016 0.756 0.00 0.00 -0.492 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.694 4.038 0.666 0.00 0.00 +0.229 C BRANCH 18 19 ATOM 19 C LIG 1 -2.074 5.372 1.085 0.00 0.00 +0.041 C BRANCH 19 21 ATOM 20 C LIG 1 -1.056 5.909 -1.197 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -0.819 5.767 0.299 0.00 0.00 -0.000 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 2 22 ATOM 22 C LIG 1 0.543 1.493 -0.015 0.00 0.00 +0.143 C BRANCH 22 23 ATOM 23 N LIG 1 1.333 0.458 0.620 0.00 0.00 -0.307 N ATOM 24 H LIG 1 0.884 -0.087 1.348 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 2.700 0.405 0.475 0.00 0.00 +0.247 C ATOM 26 O LIG 1 3.321 1.166 -0.263 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 3.436 -0.637 1.246 0.00 0.00 +0.072 A ATOM 28 C LIG 1 2.816 -1.490 2.161 0.00 0.00 +0.136 A ATOM 29 F LIG 1 1.500 -1.401 2.413 0.00 0.00 -0.205 F ATOM 30 C LIG 1 3.545 -2.462 2.850 0.00 0.00 +0.051 A ATOM 31 C LIG 1 4.925 -2.603 2.633 0.00 0.00 +0.058 A ATOM 32 C LIG 1 5.554 -1.743 1.721 0.00 0.00 +0.013 A ATOM 33 C LIG 1 4.817 -0.771 1.034 0.00 0.00 +0.016 A BRANCH 31 34 ATOM 34 C LIG 1 5.729 -3.645 3.375 0.00 0.00 +0.418 C ATOM 35 F LIG 1 6.578 -3.091 4.284 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.504 -4.396 2.544 0.00 0.00 -0.166 F ATOM 37 F LIG 1 4.960 -4.528 4.070 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 25 27 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 11