REMARK Name = BDB018008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.836 0.574 -0.147 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.858 -0.413 0.050 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.048 -1.621 -0.101 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.524 0.060 0.637 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.648 -0.853 0.193 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.853 0.115 0.113 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.013 -0.401 -0.705 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.145 -0.499 0.109 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.360 -0.951 -0.359 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.424 -1.318 -1.703 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.298 -1.227 -2.540 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.913 -1.891 -2.352 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.853 -0.074 1.397 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.504 -0.033 2.166 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.077 -0.762 -2.041 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.208 1.327 -0.430 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.526 0.335 1.512 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.011 0.769 2.532 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.074 1.482 0.264 0.00 0.00 +0.072 C ATOM 20 C LIG 1 1.103 2.248 -0.546 0.00 0.00 +0.039 C ATOM 21 C LIG 1 2.478 1.979 0.039 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.870 -2.135 0.983 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.248 -3.302 0.297 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.397 -3.258 -1.038 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.478 -4.502 0.972 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.950 -5.917 0.111 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.335 -4.560 2.355 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.964 -3.415 3.057 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.735 -2.213 2.378 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.875 -0.356 -1.165 0.00 0.00 +0.059 A ATOM 31 C LIG 1 5.844 -1.211 -1.555 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.519 -0.905 -1.217 0.00 0.00 +0.024 A ATOM 33 C LIG 1 4.193 0.255 -0.498 0.00 0.00 +0.036 A ATOM 34 C LIG 1 5.247 1.114 -0.140 0.00 0.00 +0.024 A ATOM 35 C LIG 1 6.575 0.816 -0.471 0.00 0.00 +0.017 A BRANCH 30 37 ATOM 36 O LIG 1 9.082 0.223 -1.825 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 8.289 -0.642 -1.496 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.616 -1.943 -1.349 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.930 -2.490 -0.921 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 16 40 ATOM 40 C LIG 1 -2.001 2.523 -0.672 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.523 3.251 0.528 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.992 3.231 0.879 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.378 4.480 0.320 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 6