REMARK Name = BDB003184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.692 1.737 -1.874 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 2.787 0.972 -0.921 0.00 0.00 +0.245 C ATOM 3 N LIG 1 1.713 0.555 -0.166 0.00 0.00 -0.311 N ATOM 4 H LIG 1 1.900 0.063 0.700 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 4.112 0.392 -0.577 0.00 0.00 +0.051 A ATOM 6 C LIG 1 4.614 0.257 0.725 0.00 0.00 +0.031 A ATOM 7 BR LIG 1 3.702 0.873 2.274 0.00 0.00 -0.049 Br ATOM 8 C LIG 1 5.876 -0.317 0.931 0.00 0.00 +0.031 A ATOM 9 C LIG 1 6.636 -0.742 -0.158 0.00 0.00 +0.019 A ATOM 10 BR LIG 1 8.338 -1.513 0.130 0.00 0.00 -0.050 Br ATOM 11 C LIG 1 6.157 -0.594 -1.456 0.00 0.00 +0.016 A ATOM 12 C LIG 1 4.899 -0.024 -1.664 0.00 0.00 +0.015 A ENDBRANCH 2 5 BRANCH 3 13 ATOM 13 C LIG 1 0.410 1.166 -0.331 0.00 0.00 +0.106 C BRANCH 13 14 ATOM 14 C LIG 1 -0.687 0.316 0.300 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C LIG 1 -2.059 0.975 0.117 0.00 0.00 +0.086 C BRANCH 15 16 ATOM 16 N LIG 1 -3.124 0.210 0.777 0.00 0.00 -0.298 NA ATOM 17 C LIG 1 -3.499 -1.026 0.052 0.00 0.00 +0.112 C ATOM 18 C LIG 1 -4.820 -0.912 -0.728 0.00 0.00 +0.175 C ATOM 19 O LIG 1 -5.939 -0.575 0.101 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 -5.577 0.218 1.239 0.00 0.00 +0.175 C ATOM 21 C LIG 1 -4.316 1.060 0.999 0.00 0.00 +0.112 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 5