REMARK Name = BDB005962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.213 -0.231 -1.634 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -5.000 0.408 -0.406 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -3.744 0.383 0.205 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -2.655 -0.233 -0.427 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -1.297 -0.270 0.239 0.00 0.00 +0.137 C ATOM 6 N LIG 1 -0.178 -0.422 -0.705 0.00 0.00 -0.287 N ATOM 7 C LIG 1 -0.318 -1.084 -1.917 0.00 0.00 +0.221 C ATOM 8 C LIG 1 -1.702 -1.533 -2.345 0.00 0.00 +0.131 C ATOM 9 O LIG 1 0.641 -1.337 -2.650 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -2.848 -0.836 -1.672 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -4.126 -0.844 -2.264 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -1.222 -1.275 1.385 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -1.256 -2.661 1.161 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.181 -3.560 2.229 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.075 -3.083 3.532 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.981 -4.189 4.845 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.044 -1.713 3.777 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.118 -0.814 2.710 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 1.151 0.029 -0.248 0.00 0.00 +0.077 C ATOM 20 C LIG 1 2.137 -1.131 -0.014 0.00 0.00 +0.024 C ATOM 21 C LIG 1 3.477 -0.621 0.519 0.00 0.00 +0.024 C ATOM 22 C LIG 1 4.067 0.447 -0.412 0.00 0.00 +0.076 C ATOM 23 C LIG 1 3.098 1.611 -0.659 0.00 0.00 +0.024 C ATOM 24 C LIG 1 1.747 1.108 -1.170 0.00 0.00 +0.024 C BRANCH 22 25 ATOM 25 N LIG 1 5.432 0.898 -0.057 0.00 0.00 -0.299 N ATOM 26 C LIG 1 5.885 1.396 1.159 0.00 0.00 +0.213 C ATOM 27 O LIG 1 7.078 1.668 1.340 0.00 0.00 -0.276 OA ATOM 28 C LIG 1 4.935 1.562 2.314 0.00 0.00 +0.109 C BRANCH 25 29 ATOM 29 C LIG 1 6.421 0.834 -1.145 0.00 0.00 +0.110 C BRANCH 29 30 ATOM 30 C LIG 1 7.056 -0.550 -1.305 0.00 0.00 +0.047 C BRANCH 30 31 ATOM 31 C LIG 1 7.878 -1.012 -0.108 0.00 0.00 +0.157 C BRANCH 31 32 ATOM 32 O LIG 1 8.902 -0.080 0.204 0.00 0.00 -0.395 OA ATOM 33 H LIG 1 8.470 0.658 0.691 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 35 ATOM 34 C LIG 1 -6.759 -0.970 -3.295 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -6.491 -0.210 -2.124 0.00 0.00 -0.491 OA ENDBRANCH 1 35 BRANCH 2 36 ATOM 36 O LIG 1 -6.007 1.008 0.308 0.00 0.00 -0.486 OA BRANCH 36 37 ATOM 37 C LIG 1 -6.507 2.198 -0.324 0.00 0.00 +0.167 C ATOM 38 C LIG 1 -8.028 2.166 -0.231 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -5.952 3.406 0.426 0.00 0.00 +0.051 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 10