REMARK Name = BDB032816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.846 0.474 0.538 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.759 -0.075 1.200 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.694 -1.151 1.763 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.652 0.876 1.060 0.00 0.00 +0.042 A ATOM 5 C LIG 1 4.090 1.938 0.272 0.00 0.00 -0.018 A ATOM 6 C LIG 1 3.230 2.976 -0.037 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.923 2.922 0.464 0.00 0.00 +0.007 A ATOM 8 C LIG 1 1.485 1.844 1.271 0.00 0.00 -0.010 A ATOM 9 C LIG 1 2.368 0.795 1.564 0.00 0.00 +0.020 A ATOM 10 C LIG 1 5.516 1.731 -0.123 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 10.396 -1.521 -1.832 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 9.418 -1.196 -1.165 0.00 0.00 +0.219 C ATOM 13 N LIG 1 9.429 -0.053 -0.407 0.00 0.00 -0.255 N ATOM 14 H LIG 1 10.261 0.515 -0.495 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 8.346 0.574 0.166 0.00 0.00 +0.240 C ATOM 16 O LIG 1 8.448 1.732 0.562 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 7.073 -0.280 0.294 0.00 0.00 +0.163 C ATOM 18 C LIG 1 6.929 -1.163 -0.946 0.00 0.00 +0.041 C ATOM 19 C LIG 1 8.165 -2.034 -1.104 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 0.064 1.802 1.775 0.00 0.00 +0.269 C BRANCH 20 21 ATOM 21 O LIG 1 -0.712 1.076 0.820 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.033 1.006 1.128 0.00 0.00 +0.405 C ATOM 23 N LIG 1 -2.655 0.284 0.150 0.00 0.00 -0.251 N ATOM 24 H LIG 1 -2.023 -0.044 -0.568 0.00 0.00 +0.158 HD ATOM 25 O LIG 1 -2.530 1.518 2.119 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.016 -0.046 0.037 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -4.403 -0.808 -1.066 0.00 0.00 +0.062 A ATOM 28 C LIG 1 -5.741 -1.167 -1.240 0.00 0.00 +0.133 A ATOM 29 F LIG 1 -6.055 -1.893 -2.325 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -6.737 -0.785 -0.332 0.00 0.00 +0.017 A ATOM 31 C LIG 1 -6.331 -0.021 0.775 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -4.989 0.344 0.958 0.00 0.00 +0.024 A BRANCH 30 33 ATOM 33 C LIG 1 -8.151 -1.161 -0.514 0.00 0.00 -0.015 A ATOM 34 C LIG 1 -8.523 -2.491 -0.775 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -9.865 -2.848 -0.939 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -10.861 -1.880 -0.846 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -10.516 -0.556 -0.590 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -9.174 -0.201 -0.426 0.00 0.00 +0.008 A ENDBRANCH 30 33 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 6