REMARK Name = BDB028954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.810 1.592 -1.216 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.444 1.828 -0.028 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.533 0.987 0.053 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.364 1.065 1.240 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.904 2.004 2.172 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.779 2.783 1.940 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.655 2.160 3.399 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.380 0.392 1.400 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.553 0.186 -1.127 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.023 2.737 0.883 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.475 0.600 -1.894 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.469 -0.864 -1.550 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.011 -2.057 -2.123 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -2.697 -2.269 -2.303 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -4.907 -3.050 -2.510 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -4.438 -4.176 -3.069 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.277 -2.885 -2.313 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.753 -1.712 -1.713 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.849 -0.694 -1.371 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.203 -1.558 -1.440 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -9.023 -2.243 -2.043 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.582 -0.684 -0.461 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.559 -0.709 -0.195 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.931 -0.358 0.245 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.109 -3.899 -2.715 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.040 -3.594 -2.630 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.639 2.303 -1.695 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.855 1.935 0.189 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.074 2.347 0.706 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.649 1.707 -1.162 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.414 1.109 -1.915 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.207 0.610 1.238 0.00 0.00 +0.123 A ATOM 33 N LIG 1 4.161 0.825 2.571 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 3.048 1.385 3.095 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.944 1.760 2.352 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.593 2.466 3.155 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.977 1.552 0.972 0.00 0.00 +0.057 A ATOM 38 C LIG 1 3.132 0.985 0.424 0.00 0.00 +0.068 A BRANCH 32 45 ATOM 39 C LIG 1 6.119 -3.021 -1.462 0.00 0.00 +0.039 C ATOM 40 C LIG 1 6.186 -2.093 -0.256 0.00 0.00 +0.133 C ATOM 41 O LIG 1 7.554 -1.690 -0.099 0.00 0.00 -0.371 OA ATOM 42 C LIG 1 7.742 -0.610 0.835 0.00 0.00 +0.133 C ATOM 43 C LIG 1 8.345 0.564 0.067 0.00 0.00 +0.039 C ATOM 44 C LIG 1 6.472 -0.199 1.617 0.00 0.00 +0.137 C ATOM 45 N LIG 1 5.358 0.055 0.694 0.00 0.00 -0.310 N ATOM 46 C LIG 1 5.235 -0.889 -0.432 0.00 0.00 +0.137 C ENDBRANCH 32 45 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7