REMARK Name = BDB031426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.363 -0.778 -0.263 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -0.169 -0.379 -1.654 0.00 0.00 -0.256 N ATOM 3 C LIG 1 1.151 -0.099 -1.947 0.00 0.00 +0.250 C ATOM 4 O LIG 1 1.660 0.156 -3.020 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.903 -0.220 -0.693 0.00 0.00 +0.048 A ATOM 6 C LIG 1 3.253 -0.016 -0.464 0.00 0.00 +0.020 A ATOM 7 C LIG 1 3.757 -0.207 0.840 0.00 0.00 -0.013 A ATOM 8 C LIG 1 2.856 -0.618 1.851 0.00 0.00 +0.045 A ATOM 9 C LIG 1 1.499 -0.819 1.579 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.676 -1.195 2.565 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.022 -0.617 0.304 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -0.811 -2.253 -0.157 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.236 -3.256 -0.967 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.632 -4.592 -0.851 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.601 -4.950 0.081 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.088 -6.593 0.222 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.174 -3.984 0.902 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.779 -2.648 0.788 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 7 19 ATOM 19 C LIG 1 5.249 -0.003 1.105 0.00 0.00 +0.085 C ATOM 20 C LIG 1 6.047 -1.199 0.574 0.00 0.00 +0.046 C ATOM 21 C LIG 1 5.612 0.246 2.574 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 5.689 1.157 0.389 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.047 1.868 0.559 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 7 19 BRANCH 1 24 ATOM 24 O LIG 1 -1.359 0.042 0.346 0.00 0.00 -0.345 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.025 1.404 0.600 0.00 0.00 +0.198 C BRANCH 25 26 ATOM 26 C LIG 1 -2.157 2.062 1.357 0.00 0.00 +0.093 C ATOM 27 C LIG 1 -2.257 1.935 2.858 0.00 0.00 +0.040 C ATOM 28 C LIG 1 -1.820 3.235 2.251 0.00 0.00 +0.040 C BRANCH 26 30 ATOM 29 C LIG 1 -4.258 1.125 0.621 0.00 0.00 +0.194 C ATOM 30 O LIG 1 -3.387 2.249 0.615 0.00 0.00 -0.374 OA ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 31 ATOM 31 C LIG 1 -1.220 -0.401 -2.660 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -2.009 0.887 -2.781 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -1.324 2.061 -2.812 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -2.042 3.203 -2.948 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -3.420 3.236 -3.072 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -4.258 4.723 -3.242 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -4.109 2.030 -3.065 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -3.397 0.839 -2.922 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9