REMARK Name = BDB062001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.002 -0.102 -0.225 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.565 -1.237 -0.809 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.946 -1.324 -1.019 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -2.789 -0.269 -0.650 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -2.210 0.864 -0.060 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -0.827 0.951 0.150 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.243 -0.309 -0.849 0.00 0.00 +0.139 A ATOM 8 N LIG 1 -4.898 -1.238 -1.625 0.00 0.00 -0.338 N ATOM 9 H LIG 1 -4.460 -1.982 -2.146 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 -6.244 -0.979 -1.596 0.00 0.00 +0.067 A ATOM 11 C LIG 1 -6.365 0.140 -0.779 0.00 0.00 +0.102 A ATOM 12 C LIG 1 -7.647 0.673 -0.537 0.00 0.00 +0.064 A ATOM 13 C LIG 1 -8.756 0.048 -1.137 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -8.596 -1.073 -1.955 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -7.331 -1.613 -2.204 0.00 0.00 +0.028 A ATOM 16 N LIG 1 -5.117 0.539 -0.335 0.00 0.00 -0.227 NA BRANCH 12 17 ATOM 17 C LIG 1 -7.859 1.861 0.324 0.00 0.00 +0.244 C ATOM 18 O LIG 1 -8.979 2.317 0.523 0.00 0.00 -0.270 OA ATOM 19 N LIG 1 -6.757 2.430 0.891 0.00 0.00 -0.325 N ATOM 20 H LIG 1 -5.829 2.043 0.738 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 -6.873 3.231 1.493 0.00 0.00 +0.145 HD ENDBRANCH 12 17 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 O LIG 1 1.359 -0.154 -0.082 0.00 0.00 -0.487 OA BRANCH 22 23 ATOM 23 C LIG 1 1.989 0.958 0.549 0.00 0.00 +0.264 C BRANCH 23 27 ATOM 24 C LIG 1 6.238 0.129 0.728 0.00 0.00 -0.025 A ATOM 25 C LIG 1 5.405 -0.184 1.809 0.00 0.00 +0.008 A ATOM 26 C LIG 1 4.034 0.089 1.754 0.00 0.00 +0.007 A ATOM 27 C LIG 1 3.470 0.678 0.617 0.00 0.00 -0.010 A ATOM 28 C LIG 1 4.297 0.964 -0.476 0.00 0.00 +0.007 A ATOM 29 C LIG 1 5.668 0.690 -0.421 0.00 0.00 +0.008 A BRANCH 24 31 ATOM 30 C LIG 1 8.460 -0.026 1.813 0.00 0.00 +0.067 C ATOM 31 C LIG 1 7.677 -0.170 0.732 0.00 0.00 +0.013 C BRANCH 30 35 ATOM 32 N LIG 1 10.582 -0.239 0.672 0.00 0.00 -0.326 N ATOM 33 H LIG 1 11.585 -0.360 0.715 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 10.189 0.194 -0.150 0.00 0.00 +0.145 HD ATOM 35 C LIG 1 9.904 -0.347 1.843 0.00 0.00 +0.234 C ATOM 36 O LIG 1 10.466 -0.639 2.890 0.00 0.00 -0.271 OA ENDBRANCH 30 35 ENDBRANCH 24 31 ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 7