REMARK Name = BDB018073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.044 -0.443 0.552 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.349 -0.161 1.738 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.747 0.390 2.753 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.092 -0.580 1.564 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -0.992 0.563 1.085 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.010 -0.161 0.163 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.550 0.719 -0.945 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.941 0.803 -0.837 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -4.715 1.543 -1.705 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.049 2.228 -2.721 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -2.651 2.165 -2.847 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -4.955 3.169 -3.842 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.389 0.059 0.243 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.350 -0.042 0.535 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -1.888 1.406 -1.953 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.355 -1.427 -0.242 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.337 -0.552 0.916 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.455 -1.260 1.905 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.038 -1.524 0.370 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.167 -1.036 -0.432 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.561 1.483 2.148 0.00 0.00 -0.001 A ATOM 22 C LIG 1 -1.785 2.831 1.843 0.00 0.00 +0.164 A ATOM 23 F LIG 1 -1.478 3.298 0.623 0.00 0.00 -0.202 F ATOM 24 C LIG 1 -2.327 3.668 2.808 0.00 0.00 +0.165 A ATOM 25 CL LIG 1 -2.637 5.324 2.485 0.00 0.00 -0.059 Cl ATOM 26 N LIG 1 -2.669 3.269 4.052 0.00 0.00 -0.241 NA ATOM 27 C LIG 1 -2.445 1.969 4.337 0.00 0.00 +0.113 A ATOM 28 C LIG 1 -1.905 1.056 3.437 0.00 0.00 +0.026 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 6.098 0.530 -0.328 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.599 0.688 0.965 0.00 0.00 +0.015 A ATOM 31 C LIG 1 4.265 0.374 1.256 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.400 -0.116 0.269 0.00 0.00 +0.036 A ATOM 33 C LIG 1 3.922 -0.286 -1.024 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.256 0.031 -1.324 0.00 0.00 +0.015 A BRANCH 29 38 ATOM 35 N LIG 1 7.866 1.187 -1.876 0.00 0.00 -0.325 N ATOM 36 H LIG 1 8.804 1.549 -1.995 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 7.176 1.469 -2.558 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 7.521 0.873 -0.590 0.00 0.00 +0.242 C ATOM 39 O LIG 1 8.351 0.909 0.308 0.00 0.00 -0.270 OA ENDBRANCH 29 38 ENDBRANCH 1 32 BRANCH 16 40 ATOM 40 C LIG 1 -1.562 -1.950 -1.577 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.217 -3.411 -1.623 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.078 -4.375 -2.403 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.074 -4.422 -0.900 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 5