REMARK Name = BDB063585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.272 -1.204 0.059 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -2.825 -1.377 -0.298 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -2.303 -0.986 -1.543 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.966 -1.263 -1.871 0.00 0.00 -0.008 A ATOM 5 C LIG 1 -0.384 -0.960 -3.221 0.00 0.00 +0.047 C ATOM 6 C LIG 1 -0.124 -1.815 -0.893 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -0.608 -2.145 0.379 0.00 0.00 -0.029 A ATOM 8 C LIG 1 -1.959 -1.919 0.665 0.00 0.00 +0.012 A ENDROOT BRANCH 3 9 ATOM 9 O LIG 1 -3.131 -0.416 -2.476 0.00 0.00 -0.475 OA BRANCH 9 10 ATOM 10 C LIG 1 -3.177 1.023 -2.466 0.00 0.00 +0.200 C ATOM 11 C LIG 1 -2.790 1.491 -3.884 0.00 0.00 +0.067 C ATOM 12 C LIG 1 -4.654 1.422 -2.277 0.00 0.00 +0.067 C BRANCH 10 13 ATOM 13 C LIG 1 -2.295 1.812 -1.459 0.00 0.00 +0.348 C ATOM 14 O LIG 1 -1.173 2.256 -1.660 0.00 0.00 -0.247 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.861 1.980 -0.243 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 -2.156 2.417 0.280 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 3 9 BRANCH 7 17 ATOM 17 C LIG 1 0.319 -2.712 1.429 0.00 0.00 +0.153 C BRANCH 17 18 ATOM 18 N LIG 1 1.083 -1.673 2.081 0.00 0.00 -0.220 N ATOM 19 C LIG 1 2.324 -1.257 1.677 0.00 0.00 +0.316 C ATOM 20 O LIG 1 2.939 -1.749 0.743 0.00 0.00 -0.252 OA ATOM 21 N LIG 1 2.727 -0.208 2.521 0.00 0.00 -0.246 N ATOM 22 C LIG 1 1.707 0.061 3.509 0.00 0.00 +0.211 C ATOM 23 C LIG 1 0.647 -0.953 3.149 0.00 0.00 +0.241 C ATOM 24 O LIG 1 -0.416 -1.085 3.740 0.00 0.00 -0.273 OA BRANCH 21 25 ATOM 25 C LIG 1 3.939 0.532 2.458 0.00 0.00 +0.038 A ATOM 26 C LIG 1 4.198 1.553 3.390 0.00 0.00 +0.024 A ATOM 27 C LIG 1 5.383 2.300 3.344 0.00 0.00 +0.017 A ATOM 28 C LIG 1 6.329 2.034 2.361 0.00 0.00 +0.018 A ATOM 29 BR LIG 1 7.927 3.039 2.294 0.00 0.00 -0.050 Br ATOM 30 C LIG 1 6.099 1.031 1.428 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.912 0.287 1.479 0.00 0.00 +0.024 A ENDBRANCH 21 25 ENDBRANCH 17 18 ENDBRANCH 7 17 TORSDOF 7