REMARK Name = BDB060422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.653 -1.038 -0.328 0.00 0.00 +0.120 A ATOM 2 N LIG 1 1.000 -1.927 -1.279 0.00 0.00 -0.239 NA ATOM 3 C LIG 1 0.080 -2.846 -1.653 0.00 0.00 +0.133 A ATOM 4 C LIG 1 -1.195 -2.938 -1.118 0.00 0.00 +0.068 A ATOM 5 CL LIG 1 -2.245 -4.178 -1.705 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 -1.570 -2.014 -0.138 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -0.623 -1.044 0.233 0.00 0.00 +0.055 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -2.887 -2.012 0.507 0.00 0.00 +0.075 A ATOM 9 N LIG 1 -3.644 -0.914 0.273 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -4.869 -0.858 0.825 0.00 0.00 +0.119 A ATOM 11 C LIG 1 -5.362 -1.857 1.652 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.576 -2.976 1.902 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -3.316 -3.058 1.322 0.00 0.00 +0.028 A BRANCH 10 14 ATOM 14 N LIG 1 -5.612 0.292 0.523 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -4.963 0.823 -0.063 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.854 -0.011 -0.205 0.00 0.00 +0.124 C BRANCH 16 17 ATOM 17 C LIG 1 -7.703 1.262 -0.483 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -7.893 2.130 0.776 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -8.654 1.381 1.865 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -9.498 0.353 1.337 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -10.134 0.734 0.122 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -9.105 0.840 -1.002 0.00 0.00 +0.051 C BRANCH 17 23 ATOM 23 C LIG 1 -7.031 2.063 -1.531 0.00 0.00 +0.071 C ATOM 24 N LIG 1 -6.524 2.705 -2.355 0.00 0.00 -0.196 NA ENDBRANCH 17 23 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 25 ATOM 25 N LIG 1 1.564 -0.059 0.097 0.00 0.00 -0.326 N ATOM 26 H LIG 1 1.562 -0.004 1.112 0.00 0.00 +0.148 HD BRANCH 25 30 ATOM 27 C LIG 1 5.706 0.200 0.763 0.00 0.00 +0.054 C ATOM 28 C LIG 1 4.660 -0.804 1.293 0.00 0.00 +0.020 C ATOM 29 C LIG 1 3.721 -1.298 0.195 0.00 0.00 +0.024 C ATOM 30 C LIG 1 2.923 -0.146 -0.453 0.00 0.00 +0.072 C ATOM 31 C LIG 1 3.603 1.221 -0.241 0.00 0.00 +0.024 C ATOM 32 C LIG 1 5.120 1.105 -0.337 0.00 0.00 +0.020 C BRANCH 27 33 ATOM 33 N LIG 1 6.868 -0.560 0.292 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 6.687 -1.001 -0.610 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 8.143 0.173 0.273 0.00 0.00 +0.076 C ATOM 36 C LIG 1 9.248 -0.872 0.478 0.00 0.00 +0.026 C BRANCH 35 37 ATOM 37 C LIG 1 8.397 0.962 -1.029 0.00 0.00 +0.177 C BRANCH 37 39 ATOM 38 C LIG 1 9.950 2.330 -2.166 0.00 0.00 +0.194 C ATOM 39 O LIG 1 9.668 1.617 -0.966 0.00 0.00 -0.381 OA ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 27 33 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 11