REMARK Name = BDB006227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.870 0.100 0.614 0.00 0.00 +0.054 A ATOM 2 N LIG 1 2.658 1.203 0.209 0.00 0.00 -0.232 N ATOM 3 N LIG 1 1.873 2.310 -0.022 0.00 0.00 -0.161 NA ATOM 4 C LIG 1 0.636 1.856 0.092 0.00 0.00 +0.154 A ATOM 5 C LIG 1 -0.679 2.448 -0.022 0.00 0.00 +0.272 C ATOM 6 N LIG 1 -1.569 1.389 0.288 0.00 0.00 -0.252 N ATOM 7 C LIG 1 -0.857 0.105 0.561 0.00 0.00 +0.146 C ATOM 8 O LIG 1 -0.916 3.612 -0.300 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 0.567 0.518 0.435 0.00 0.00 +0.031 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.996 1.500 0.336 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -3.803 0.519 0.942 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.244 -0.530 1.567 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.198 0.627 0.962 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.157 -0.591 1.716 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -5.827 1.723 0.382 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.053 2.712 -0.214 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -3.656 2.601 -0.234 0.00 0.00 +0.026 A ENDBRANCH 6 10 BRANCH 7 18 ATOM 18 C LIG 1 -1.089 -0.954 -0.506 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -1.471 -2.252 -0.118 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -1.704 -3.249 -1.070 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.562 -2.960 -2.424 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -1.846 -4.188 -3.595 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -1.195 -1.682 -2.834 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.965 -0.684 -1.883 0.00 0.00 +0.007 A ENDBRANCH 7 18 BRANCH 2 25 ATOM 25 C LIG 1 4.067 1.310 0.018 0.00 0.00 +0.103 A ATOM 26 C LIG 1 4.738 2.479 -0.284 0.00 0.00 +0.132 A ATOM 27 N LIG 1 6.054 2.148 -0.396 0.00 0.00 -0.283 N ATOM 28 H LIG 1 6.840 2.756 -0.605 0.00 0.00 +0.188 HD ATOM 29 N LIG 1 6.289 0.840 -0.201 0.00 0.00 -0.180 NA ATOM 30 C LIG 1 5.075 0.332 0.038 0.00 0.00 +0.161 A ENDBRANCH 2 25 BRANCH 1 32 ATOM 31 C LIG 1 2.511 -2.247 0.031 0.00 0.00 +0.014 C ATOM 32 C LIG 1 2.413 -1.200 1.140 0.00 0.00 +0.032 C ATOM 33 C LIG 1 1.591 -1.739 2.315 0.00 0.00 +0.014 C ENDBRANCH 1 32 TORSDOF 4