REMARK Name = BDB018036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.343 -0.449 0.084 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.747 0.067 1.239 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.199 0.875 2.037 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.356 -0.501 1.369 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -0.751 0.484 0.999 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.834 -0.469 0.444 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.902 0.233 -0.364 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.139 0.071 0.266 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.302 0.618 -0.231 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.202 1.349 -1.415 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.969 1.512 -2.072 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.618 2.060 -2.091 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.005 -0.718 1.400 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.758 -1.022 2.001 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.803 0.948 -1.547 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.049 -1.450 -0.364 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -2.691 -1.145 1.572 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.316 -1.937 2.422 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.266 -1.588 0.297 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.419 -1.272 -0.657 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.194 1.499 2.039 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.248 1.242 3.416 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -0.903 0.036 3.886 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -1.678 2.218 4.320 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -1.750 1.878 6.008 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.065 3.476 3.865 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.023 3.755 2.502 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.593 2.777 1.600 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 6.204 0.500 -1.437 0.00 0.00 +0.059 A ATOM 30 C LIG 1 5.815 0.967 -0.181 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.545 0.651 0.321 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.635 -0.119 -0.419 0.00 0.00 +0.036 A ATOM 33 C LIG 1 4.042 -0.561 -1.689 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.310 -0.252 -2.198 0.00 0.00 +0.017 A BRANCH 29 36 ATOM 35 O LIG 1 7.709 1.054 -3.188 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.534 0.811 -2.007 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 8.531 0.747 -1.100 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.273 0.381 -0.234 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 16 39 ATOM 39 C LIG 1 -1.727 -2.718 -0.647 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 C LIG 1 -1.080 -3.532 -1.767 0.00 0.00 +0.128 C BRANCH 40 41 ATOM 41 C LIG 1 -1.199 -2.875 -3.123 0.00 0.00 +0.391 C ATOM 42 F LIG 1 -0.702 -3.698 -4.077 0.00 0.00 -0.171 F ATOM 43 F LIG 1 -0.506 -1.720 -3.198 0.00 0.00 -0.171 F ATOM 44 F LIG 1 -2.485 -2.619 -3.441 0.00 0.00 -0.171 F ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 7