REMARK Name = BDB056314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.254 0.756 -0.326 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -1.823 2.190 -0.408 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -2.597 2.390 -1.730 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -3.300 3.742 -1.765 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -4.175 3.883 -0.649 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -3.471 3.839 0.590 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -2.786 2.488 0.767 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -0.799 3.209 -0.308 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 0.384 2.964 -0.950 0.00 0.00 +0.143 A ATOM 10 C LIG 1 1.325 2.032 -0.476 0.00 0.00 +0.079 A ATOM 11 C LIG 1 2.591 2.011 -1.083 0.00 0.00 +0.027 A ATOM 12 C LIG 1 2.900 2.872 -2.140 0.00 0.00 +0.002 A ATOM 13 C LIG 1 1.957 3.789 -2.592 0.00 0.00 +0.004 A ATOM 14 N LIG 1 1.021 1.151 0.610 0.00 0.00 -0.262 N ATOM 15 C LIG 1 0.706 3.847 -1.985 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -0.256 0.643 0.836 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -0.585 0.070 1.883 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -2.599 -1.193 -1.093 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -2.269 -0.284 -0.114 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -2.416 -0.548 0.857 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -2.196 -1.103 -2.253 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -3.476 -2.366 -0.600 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -2.538 -3.501 -0.187 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -5.260 -3.865 -1.371 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -4.428 -2.714 -1.669 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -3.908 -2.857 -2.538 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 2.079 0.731 1.523 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 2.740 -0.641 1.338 0.00 0.00 +0.020 A ATOM 29 C LIG 1 3.711 -1.039 2.327 0.00 0.00 -0.010 A ATOM 30 C LIG 1 4.345 -2.302 2.210 0.00 0.00 -0.016 A ATOM 31 C LIG 1 5.296 -2.723 3.156 0.00 0.00 +0.023 A ATOM 32 C LIG 1 5.637 -1.907 4.229 0.00 0.00 +0.018 A ATOM 33 C LIG 1 5.039 -0.666 4.376 0.00 0.00 +0.016 A ATOM 34 BR LIG 1 6.918 -2.492 5.489 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 4.025 -3.143 1.145 0.00 0.00 +0.012 A ATOM 36 C LIG 1 3.094 -2.757 0.185 0.00 0.00 +0.046 A ATOM 37 C LIG 1 4.092 -0.241 3.438 0.00 0.00 +0.010 A ATOM 38 C LIG 1 2.454 -1.518 0.262 0.00 0.00 +0.125 A BRANCH 38 39 ATOM 39 O LIG 1 1.548 -1.104 -0.676 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 1.293 -1.932 -1.804 0.00 0.00 +0.277 C ENDBRANCH 38 39 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 6