REMARK Name = BDB059112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.563 -0.251 1.322 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.131 -0.169 1.156 0.00 0.00 +0.033 A ATOM 3 C LIG 1 0.322 -0.199 2.324 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.087 -0.127 2.167 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -1.757 -0.025 0.927 0.00 0.00 -0.022 A ATOM 6 C LIG 1 -3.289 0.043 0.884 0.00 0.00 +0.017 C ATOM 7 C LIG 1 -3.740 1.305 1.665 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -3.851 -1.230 1.573 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -3.885 0.120 -0.531 0.00 0.00 -0.020 A ATOM 10 C LIG 1 -3.081 0.157 -1.685 0.00 0.00 +0.068 A ATOM 11 C LIG 1 -3.689 0.213 -2.958 0.00 0.00 +0.131 A ATOM 12 C LIG 1 -5.076 0.246 -3.095 0.00 0.00 +0.091 A ATOM 13 C LIG 1 -5.867 0.221 -1.962 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -1.603 0.144 -1.547 0.00 0.00 +0.201 C ATOM 15 O LIG 1 -0.858 0.246 -2.519 0.00 0.00 -0.286 OA ATOM 16 C LIG 1 -5.292 0.159 -0.697 0.00 0.00 +0.050 A ATOM 17 C LIG 1 -0.968 0.016 -0.214 0.00 0.00 +0.068 A ATOM 18 C LIG 1 0.941 -0.298 3.605 0.00 0.00 +0.067 A ATOM 19 BR LIG 1 -0.093 -0.344 5.223 0.00 0.00 -0.046 Br ATOM 20 C LIG 1 2.329 -0.363 3.734 0.00 0.00 +0.132 A ATOM 21 C LIG 1 0.445 -0.055 -0.098 0.00 0.00 +0.136 A ATOM 22 C LIG 1 3.130 -0.342 2.608 0.00 0.00 +0.056 A ENDROOT BRANCH 1 24 ATOM 23 C LIG 1 4.147 0.972 -0.179 0.00 0.00 +0.132 A ATOM 24 C LIG 1 3.527 -0.244 0.195 0.00 0.00 +0.029 A ATOM 25 C LIG 1 3.865 -1.432 -0.511 0.00 0.00 -0.017 A ATOM 26 C LIG 1 3.219 -2.755 -0.178 0.00 0.00 +0.046 C ATOM 27 C LIG 1 4.782 -1.348 -1.579 0.00 0.00 +0.086 A ATOM 28 CL LIG 1 5.205 -2.743 -2.521 0.00 0.00 -0.079 Cl ATOM 29 C LIG 1 5.385 -0.128 -1.910 0.00 0.00 +0.139 A ATOM 30 C LIG 1 5.085 1.028 -1.209 0.00 0.00 +0.093 A BRANCH 23 32 ATOM 31 C LIG 1 3.148 3.052 -0.256 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.871 2.112 0.540 0.00 0.00 -0.494 OA ENDBRANCH 23 32 BRANCH 29 33 ATOM 33 O LIG 1 6.296 -0.020 -2.928 0.00 0.00 -0.505 OA ATOM 34 H LIG 1 6.372 -0.904 -3.334 0.00 0.00 +0.292 HD ENDBRANCH 29 33 ENDBRANCH 1 24 BRANCH 13 35 ATOM 35 O LIG 1 -7.218 0.257 -2.131 0.00 0.00 -0.507 OA ATOM 36 H LIG 1 -7.653 0.233 -1.262 0.00 0.00 +0.292 HD ENDBRANCH 13 35 BRANCH 11 37 ATOM 37 O LIG 1 -2.938 0.232 -4.101 0.00 0.00 -0.506 OA ATOM 38 H LIG 1 -3.511 0.293 -4.881 0.00 0.00 +0.292 HD ENDBRANCH 11 37 BRANCH 20 39 ATOM 39 O LIG 1 2.913 -0.450 4.969 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 3.878 -0.410 4.873 0.00 0.00 +0.292 HD ENDBRANCH 20 39 BRANCH 21 41 ATOM 41 O LIG 1 1.221 -0.012 -1.240 0.00 0.00 -0.505 OA ATOM 42 H LIG 1 0.633 0.095 -2.023 0.00 0.00 +0.292 HD ENDBRANCH 21 41 TORSDOF 7