REMARK Name = BDB034220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.437 -0.724 1.856 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.645 -1.040 1.081 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.535 0.025 0.877 0.00 0.00 +0.051 A ATOM 4 C LIG 1 2.664 -0.189 0.106 0.00 0.00 -0.015 A ATOM 5 C LIG 1 3.763 0.751 -0.259 0.00 0.00 +0.144 C ATOM 6 N LIG 1 4.596 -0.061 -1.138 0.00 0.00 -0.282 N ATOM 7 C LIG 1 4.163 -1.379 -1.195 0.00 0.00 +0.248 C ATOM 8 O LIG 1 4.695 -2.319 -1.752 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.908 -1.445 -0.441 0.00 0.00 +0.042 A ATOM 10 C LIG 1 2.063 -2.519 -0.244 0.00 0.00 +0.017 A ATOM 11 C LIG 1 0.917 -2.307 0.530 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 C LIG 1 5.931 0.331 -1.569 0.00 0.00 +0.163 C ATOM 13 C LIG 1 6.937 0.345 -0.406 0.00 0.00 +0.240 C ATOM 14 O LIG 1 6.719 -0.122 0.710 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 8.146 0.942 -0.683 0.00 0.00 -0.255 N ATOM 16 H LIG 1 8.794 0.963 0.093 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 8.359 1.911 -1.630 0.00 0.00 +0.219 C ATOM 18 O LIG 1 9.331 2.658 -1.564 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 7.353 1.991 -2.754 0.00 0.00 +0.098 C ATOM 20 C LIG 1 5.947 1.693 -2.255 0.00 0.00 +0.041 C ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 22 ATOM 21 C LIG 1 -2.830 -0.799 2.254 0.00 0.00 +0.097 C ATOM 22 C LIG 1 -1.561 -1.611 1.852 0.00 0.00 +0.190 C ATOM 23 C LIG 1 -1.406 -2.685 2.944 0.00 0.00 +0.046 C ATOM 24 C LIG 1 -2.488 -2.404 3.979 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -3.599 -1.750 3.177 0.00 0.00 +0.023 C BRANCH 21 28 ATOM 26 C LIG 1 -4.019 0.040 -0.817 0.00 0.00 +0.048 C ATOM 27 C LIG 1 -3.003 0.584 0.230 0.00 0.00 +0.094 C ATOM 28 N LIG 1 -3.724 -0.201 1.254 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -4.208 -1.119 0.205 0.00 0.00 +0.094 C BRANCH 26 31 ATOM 30 C LIG 1 -5.214 1.834 -2.367 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -5.251 1.002 -1.218 0.00 0.00 -0.024 A ATOM 32 C LIG 1 -6.423 1.084 -0.432 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -7.495 1.917 -0.769 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -7.423 2.704 -1.910 0.00 0.00 +0.042 A ATOM 35 CL LIG 1 -8.737 3.731 -2.327 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -6.289 2.671 -2.710 0.00 0.00 +0.039 A BRANCH 30 38 ATOM 37 N LIG 1 -3.107 1.863 -3.886 0.00 0.00 -0.191 NA ATOM 38 C LIG 1 -4.051 1.851 -3.210 0.00 0.00 +0.099 C ENDBRANCH 30 38 ENDBRANCH 26 31 ENDBRANCH 21 28 ENDBRANCH 1 22 TORSDOF 6