REMARK Name = BDB011760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.746 0.419 -0.050 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.476 0.750 -0.871 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.682 1.942 -1.152 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.329 -0.276 -1.282 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.157 -1.724 -1.110 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.031 -2.432 -0.740 0.00 0.00 +0.059 A ATOM 7 C LIG 1 0.022 -3.853 -0.655 0.00 0.00 +0.045 A ATOM 8 C LIG 1 1.181 -4.582 -0.883 0.00 0.00 +0.043 A ATOM 9 C LIG 1 2.337 -3.920 -1.215 0.00 0.00 +0.022 A ATOM 10 CL LIG 1 1.170 -6.298 -0.772 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -1.347 -1.871 -0.533 0.00 0.00 -0.263 N ATOM 12 C LIG 1 -2.248 -2.470 0.381 0.00 0.00 +0.251 C ATOM 13 O LIG 1 -1.926 -3.233 1.287 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.316 -2.528 -1.325 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -1.585 -0.493 -0.921 0.00 0.00 +0.145 C ENDROOT BRANCH 12 16 ATOM 16 C LIG 1 -3.697 -2.195 0.211 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -4.460 -1.827 1.320 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -5.825 -1.577 1.168 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -6.437 -1.675 -0.087 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -5.681 -2.131 -1.170 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -4.311 -2.373 -1.033 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 -7.823 -1.535 -0.204 0.00 0.00 -0.358 N ATOM 23 H LIG 1 -8.230 -0.919 0.493 0.00 0.00 +0.142 HD ATOM 24 H LIG 1 -8.142 -1.331 -1.145 0.00 0.00 +0.142 HD ENDBRANCH 19 22 ENDBRANCH 12 16 BRANCH 1 26 ATOM 25 C LIG 1 -2.323 1.776 1.306 0.00 0.00 +0.230 C ATOM 26 N LIG 1 -1.432 1.677 0.263 0.00 0.00 -0.301 N ATOM 27 H LIG 1 -1.018 2.516 -0.133 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -2.657 0.801 1.978 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -2.824 3.212 1.581 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -1.785 3.920 2.453 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -4.735 4.418 2.546 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -4.170 3.132 2.179 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -4.127 2.511 2.990 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 4 34 ATOM 34 C LIG 1 2.567 0.228 -1.913 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 3.835 0.378 -1.052 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.095 0.562 -1.736 0.00 0.00 -0.009 A ATOM 37 C LIG 1 6.303 0.652 -0.990 0.00 0.00 -0.003 A ATOM 38 C LIG 1 7.539 0.808 -1.678 0.00 0.00 +0.026 A ATOM 39 C LIG 1 7.593 0.891 -3.070 0.00 0.00 +0.016 A ATOM 40 C LIG 1 6.423 0.824 -3.805 0.00 0.00 +0.002 A ATOM 41 BR LIG 1 9.220 0.915 -0.777 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 6.218 0.591 0.414 0.00 0.00 +0.013 A ATOM 43 C LIG 1 5.001 0.457 1.076 0.00 0.00 +0.046 A ATOM 44 C LIG 1 5.201 0.665 -3.148 0.00 0.00 +0.009 A ATOM 45 C LIG 1 3.809 0.353 0.362 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 2.593 0.253 0.982 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 2.562 -0.051 2.373 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8