REMARK Name = BDB004507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.260 -0.210 1.536 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.481 0.706 0.547 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.463 -0.247 -0.198 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.713 0.363 -0.840 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -2.677 0.179 -2.225 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.666 0.612 -3.087 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.750 1.278 -2.525 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.816 1.500 -1.144 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.018 1.848 -3.538 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -1.508 -0.450 -2.593 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -1.211 -0.641 -3.539 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.794 1.047 -0.297 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -0.692 -0.675 -1.503 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.442 -1.115 -1.590 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.663 -1.488 0.764 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.006 -1.526 1.552 0.00 0.00 +0.051 C ATOM 17 C LIG 1 -4.048 -2.377 0.839 0.00 0.00 +0.161 C ATOM 18 O LIG 1 -3.658 -3.749 0.753 0.00 0.00 -0.380 OA ATOM 19 C LIG 1 -2.247 -3.974 0.774 0.00 0.00 +0.161 C ATOM 20 C LIG 1 -1.496 -2.863 0.054 0.00 0.00 +0.051 C ATOM 21 N LIG 1 -0.664 -1.322 1.857 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.089 -2.170 1.955 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.104 1.928 1.216 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.112 3.150 0.524 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.562 3.206 -0.700 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -1.682 4.296 1.079 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -1.686 5.782 0.211 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -2.256 4.242 2.347 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -2.258 3.039 3.053 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.689 1.891 2.493 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.861 -1.995 1.140 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.621 -0.789 1.069 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.561 0.151 0.698 0.00 0.00 -0.311 N ATOM 34 H LIG 1 2.255 1.093 0.498 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.884 -0.238 0.218 0.00 0.00 +0.073 C ATOM 36 C LIG 1 3.831 -0.722 -1.234 0.00 0.00 +0.025 C ATOM 37 C LIG 1 5.198 -1.192 -1.743 0.00 0.00 +0.033 C ATOM 38 C LIG 1 6.380 -0.450 -1.114 0.00 0.00 +0.115 C ATOM 39 C LIG 1 5.991 0.952 -0.661 0.00 0.00 +0.033 C ATOM 40 C LIG 1 4.867 0.935 0.381 0.00 0.00 +0.025 C BRANCH 38 41 ATOM 41 O LIG 1 6.838 -1.191 0.015 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 7.648 -0.762 0.342 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 4