REMARK Name = BDB012011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.862 1.171 0.719 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.579 1.522 0.419 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.829 2.645 -0.046 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.572 0.582 0.679 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.404 -0.674 1.400 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.237 -1.495 1.458 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.325 -2.722 2.171 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.463 -3.126 2.863 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.569 -2.310 2.861 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.017 -1.261 0.773 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -2.222 -1.833 1.246 0.00 0.00 +0.254 C ATOM 12 O LIG 1 -2.430 -2.095 2.430 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 2.532 -1.114 2.144 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.145 -0.092 -0.079 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -3.224 -2.157 0.237 0.00 0.00 +0.075 A ATOM 16 C LIG 1 -4.583 -2.284 0.454 0.00 0.00 +0.121 A ATOM 17 N LIG 1 -5.140 -2.604 -0.747 0.00 0.00 -0.274 N ATOM 18 C LIG 1 -6.539 -2.818 -1.025 0.00 0.00 +0.172 C ATOM 19 N LIG 1 -4.238 -2.725 -1.739 0.00 0.00 -0.179 NA ATOM 20 C LIG 1 -3.075 -2.469 -1.134 0.00 0.00 +0.147 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 21 C LIG 1 -3.030 2.382 0.623 0.00 0.00 +0.230 C ATOM 22 N LIG 1 -1.696 2.305 0.304 0.00 0.00 -0.301 N ATOM 23 H LIG 1 -1.196 3.109 -0.064 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -3.619 1.438 1.148 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -3.745 3.690 0.190 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -3.005 4.952 0.633 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 -5.367 3.936 2.037 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -5.167 3.668 0.616 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -5.511 2.719 0.434 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 2.927 0.969 0.209 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 3.600 -0.035 -0.721 0.00 0.00 +0.020 A ATOM 32 C LIG 1 4.914 -0.550 -0.479 0.00 0.00 -0.010 A ATOM 33 C LIG 1 5.436 -1.533 -1.367 0.00 0.00 -0.016 A ATOM 34 C LIG 1 6.709 -2.087 -1.154 0.00 0.00 +0.023 A ATOM 35 C LIG 1 7.492 -1.674 -0.082 0.00 0.00 +0.018 A ATOM 36 C LIG 1 7.025 -0.702 0.787 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 9.203 -2.431 0.183 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 4.687 -1.958 -2.471 0.00 0.00 +0.012 A ATOM 39 C LIG 1 3.440 -1.408 -2.738 0.00 0.00 +0.046 A ATOM 40 C LIG 1 5.756 -0.147 0.588 0.00 0.00 +0.010 A ATOM 41 C LIG 1 2.921 -0.435 -1.890 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 1.693 0.097 -2.189 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 1.804 1.062 -3.238 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 7