REMARK Name = BDB056317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.447 -1.443 0.689 0.00 0.00 -0.265 N ATOM 2 C LIG 1 -0.856 -2.694 0.098 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -0.020 -3.801 -0.163 0.00 0.00 -0.026 A ATOM 4 C LIG 1 -0.591 -4.966 -0.746 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.938 -5.053 -1.079 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.759 -3.972 -0.836 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.453 -3.974 0.143 0.00 0.00 +0.039 C ATOM 8 C LIG 1 2.292 -2.786 0.567 0.00 0.00 +0.036 C ATOM 9 C LIG 1 1.894 -1.552 -0.213 0.00 0.00 +0.160 C ATOM 10 C LIG 1 -2.224 -2.819 -0.258 0.00 0.00 +0.024 A ATOM 11 C LIG 1 0.819 -0.863 0.630 0.00 0.00 +0.240 C ATOM 12 O LIG 1 1.099 0.178 1.244 0.00 0.00 -0.273 OA ENDROOT BRANCH 9 13 ATOM 13 N LIG 1 3.018 -0.628 -0.352 0.00 0.00 -0.303 N ATOM 14 H LIG 1 3.400 -0.270 0.524 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 2.984 0.315 -1.365 0.00 0.00 +0.233 C ATOM 16 O LIG 1 2.263 0.210 -2.357 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 C LIG 1 3.922 1.523 -1.135 0.00 0.00 +0.166 C BRANCH 17 18 ATOM 18 N LIG 1 4.068 2.264 -2.411 0.00 0.00 -0.318 NA ATOM 19 H LIG 1 3.124 2.485 -2.742 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 4.413 1.605 -3.112 0.00 0.00 +0.119 HD ENDBRANCH 17 18 BRANCH 17 21 ATOM 21 C LIG 1 3.343 2.393 0.008 0.00 0.00 +0.137 C ATOM 22 C LIG 1 4.158 3.659 0.250 0.00 0.00 +0.040 C BRANCH 21 23 ATOM 23 O LIG 1 3.359 1.654 1.241 0.00 0.00 -0.390 OA ATOM 24 H LIG 1 2.424 1.402 1.427 0.00 0.00 +0.210 HD ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 15 17 ENDBRANCH 9 13 BRANCH 1 25 ATOM 25 C LIG 1 -1.423 -0.711 1.507 0.00 0.00 +0.153 C BRANCH 25 27 ATOM 26 C LIG 1 -2.912 1.224 1.949 0.00 0.00 +0.125 A ATOM 27 C LIG 1 -2.116 0.551 0.974 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.026 1.102 -0.355 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -2.699 2.329 -0.622 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -2.631 2.946 -1.884 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -1.907 2.371 -2.919 0.00 0.00 +0.018 A ATOM 32 C LIG 1 -1.256 1.170 -2.715 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 -1.821 3.222 -4.603 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -3.453 2.958 0.371 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -1.327 0.549 -1.462 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -3.570 2.410 1.640 0.00 0.00 +0.046 A BRANCH 26 38 ATOM 37 C LIG 1 -3.631 1.331 4.234 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -2.989 0.619 3.183 0.00 0.00 -0.495 OA ENDBRANCH 26 38 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 8