REMARK Name = BDB007042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.270 -0.356 1.573 0.00 0.00 +0.181 C ENDROOT BRANCH 1 10 ATOM 2 C LIG 1 -4.871 0.379 -1.425 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -3.582 0.391 -0.870 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -3.316 -0.448 0.196 0.00 0.00 +0.059 A ATOM 5 N LIG 1 -2.128 -0.637 0.925 0.00 0.00 -0.268 N ATOM 6 C LIG 1 -2.396 -1.641 1.976 0.00 0.00 +0.126 C ATOM 7 C LIG 1 -3.856 -2.134 1.814 0.00 0.00 +0.025 C ATOM 8 C LIG 1 -4.678 -1.875 3.078 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -3.903 -3.615 1.430 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -0.948 0.060 0.726 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.832 0.981 -0.088 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 -4.331 -1.269 0.668 0.00 0.00 +0.070 A ATOM 13 N LIG 1 -5.582 -1.316 0.170 0.00 0.00 -0.257 NA ATOM 14 C LIG 1 -5.820 -0.487 -0.873 0.00 0.00 +0.120 A BRANCH 2 15 ATOM 15 C LIG 1 -5.242 1.279 -2.574 0.00 0.00 +0.275 C ATOM 16 F LIG 1 -6.291 0.782 -3.292 0.00 0.00 -0.200 F ATOM 17 F LIG 1 -4.220 1.405 -3.470 0.00 0.00 -0.200 F BRANCH 15 19 ATOM 18 C LIG 1 -6.009 3.601 -3.225 0.00 0.00 +0.010 C ATOM 19 C LIG 1 -5.623 2.676 -2.078 0.00 0.00 +0.077 C ENDBRANCH 15 19 ENDBRANCH 2 15 ENDBRANCH 1 10 BRANCH 1 20 ATOM 20 N LIG 1 1.317 -1.084 0.822 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 1.897 -0.353 -0.343 0.00 0.00 +0.085 C ATOM 22 C LIG 1 2.976 -1.208 -1.078 0.00 0.00 +0.101 C ATOM 23 N LIG 1 2.481 -2.535 -1.501 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 1.712 -2.391 -2.156 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 1.969 -3.245 -0.315 0.00 0.00 +0.065 C ATOM 26 C LIG 1 1.423 -4.603 -0.752 0.00 0.00 +0.025 C ATOM 27 C LIG 1 0.871 -2.432 0.420 0.00 0.00 +0.103 C BRANCH 21 28 ATOM 28 C LIG 1 2.470 1.078 -0.056 0.00 0.00 +0.105 C BRANCH 28 29 ATOM 29 N LIG 1 3.831 1.171 0.512 0.00 0.00 -0.291 NA ATOM 30 C LIG 1 4.351 2.574 0.411 0.00 0.00 +0.108 C ATOM 31 C LIG 1 5.237 2.965 1.615 0.00 0.00 +0.181 C ATOM 32 O LIG 1 4.507 2.917 2.852 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 3.643 1.776 2.945 0.00 0.00 +0.175 C ATOM 34 C LIG 1 3.929 0.687 1.901 0.00 0.00 +0.113 C BRANCH 30 35 ATOM 35 C LIG 1 5.120 2.785 -0.912 0.00 0.00 +0.180 C BRANCH 35 36 ATOM 36 O LIG 1 6.386 2.120 -0.886 0.00 0.00 -0.381 OA ATOM 37 C LIG 1 7.048 2.196 -2.140 0.00 0.00 +0.194 C ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 28 29 ENDBRANCH 21 28 ENDBRANCH 1 20 TORSDOF 8