REMARK Name = BDB013934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.269 0.967 -0.417 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -0.349 -0.029 0.325 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -0.669 -0.419 1.457 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.794 -0.493 -0.333 0.00 0.00 -0.265 N ATOM 5 C LIG 1 1.180 -0.023 -1.629 0.00 0.00 +0.040 A ATOM 6 C LIG 1 1.164 1.354 -1.931 0.00 0.00 -0.026 A ATOM 7 C LIG 1 1.520 1.792 -3.217 0.00 0.00 +0.005 A ATOM 8 C LIG 1 1.905 0.879 -4.196 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.940 -0.478 -3.898 0.00 0.00 +0.002 A ATOM 10 C LIG 1 0.821 2.374 -0.879 0.00 0.00 +0.039 C ATOM 11 C LIG 1 1.582 -0.924 -2.624 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -0.660 2.364 -0.533 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -3.708 1.446 -0.253 0.00 0.00 +0.231 C ATOM 14 N LIG 1 -2.535 1.024 0.319 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -2.548 0.528 1.206 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -3.762 1.840 -1.419 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -4.984 1.319 0.615 0.00 0.00 +0.140 C BRANCH 17 18 ATOM 18 N LIG 1 -5.732 0.092 0.261 0.00 0.00 -0.306 NA ATOM 19 H LIG 1 -5.906 0.120 -0.747 0.00 0.00 +0.123 HD BRANCH 18 21 ATOM 20 C LIG 1 -5.940 -2.331 0.182 0.00 0.00 +0.020 C ATOM 21 C LIG 1 -5.058 -1.161 0.594 0.00 0.00 +0.078 C ENDBRANCH 18 21 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 C LIG 1 -4.758 1.530 2.122 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -6.061 1.640 2.905 0.00 0.00 +0.006 C ENDBRANCH 17 22 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 24 ATOM 24 C LIG 1 1.529 -1.619 0.278 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 3.036 -1.404 0.403 0.00 0.00 +0.020 A ATOM 26 C LIG 1 3.568 -0.383 1.256 0.00 0.00 -0.010 A ATOM 27 C LIG 1 4.971 -0.174 1.283 0.00 0.00 -0.016 A ATOM 28 C LIG 1 5.531 0.833 2.087 0.00 0.00 +0.023 A ATOM 29 C LIG 1 4.721 1.634 2.886 0.00 0.00 +0.018 A ATOM 30 C LIG 1 3.349 1.438 2.902 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 5.493 2.981 3.962 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 5.810 -0.981 0.510 0.00 0.00 +0.012 A ATOM 33 C LIG 1 5.292 -2.007 -0.279 0.00 0.00 +0.046 A ATOM 34 C LIG 1 2.786 0.440 2.102 0.00 0.00 +0.010 A ATOM 35 C LIG 1 3.917 -2.234 -0.331 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 3.342 -3.244 -1.060 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 4.199 -4.087 -1.821 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 8