REMARK Name = BDB029168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.508 -0.107 -2.268 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.810 0.964 -1.474 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.833 0.598 -0.626 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.321 1.590 0.314 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.670 2.824 0.200 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.635 3.030 -0.703 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.086 3.892 1.083 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.199 1.359 1.143 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -5.178 -0.754 -0.921 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -3.171 2.152 -1.538 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -4.329 -1.159 -1.939 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -6.184 -1.629 -0.335 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.995 -2.455 -1.123 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -6.864 -2.467 -2.460 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -7.957 -3.274 -0.539 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -8.709 -4.064 -1.322 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -8.147 -3.273 0.842 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.366 -2.432 1.645 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.364 -1.645 1.056 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -7.608 -2.377 3.108 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.194 -3.293 3.673 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.214 -1.254 3.781 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.024 -0.382 3.300 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.523 -1.180 4.743 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -9.110 -4.103 1.357 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -9.046 -4.087 2.338 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.464 -0.136 -3.283 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.861 -0.528 -1.451 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.694 -0.717 -0.901 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.039 -0.080 -2.748 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.130 0.288 -3.493 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 2.765 -0.549 -0.493 0.00 0.00 +0.123 A ATOM 33 N LIG 1 2.676 -0.856 0.820 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 1.449 -1.044 1.356 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.271 -0.940 0.642 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -1.240 -1.186 1.441 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.347 -0.628 -0.717 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.612 -0.446 -1.280 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 5.347 -2.336 -0.370 0.00 0.00 +0.029 C ATOM 40 C LIG 1 5.189 -0.817 -0.263 0.00 0.00 +0.086 C ATOM 41 N LIG 1 4.026 -0.380 -1.080 0.00 0.00 -0.310 N ATOM 42 C LIG 1 4.218 0.898 -1.803 0.00 0.00 +0.122 C ATOM 43 C LIG 1 5.107 1.859 -0.982 0.00 0.00 +0.103 C ATOM 44 N LIG 1 6.478 1.350 -0.730 0.00 0.00 -0.298 NA ATOM 45 C LIG 1 6.497 -0.131 -0.760 0.00 0.00 +0.106 C BRANCH 44 46 ATOM 46 C LIG 1 7.008 1.926 0.513 0.00 0.00 +0.106 C BRANCH 46 47 ATOM 47 C LIG 1 8.517 1.824 0.635 0.00 0.00 +0.070 C ATOM 48 C LIG 1 9.132 0.672 1.416 0.00 0.00 +0.024 C ATOM 49 C LIG 1 9.110 2.042 2.021 0.00 0.00 +0.024 C BRANCH 47 50 ATOM 50 C LIG 1 9.270 2.379 -0.468 0.00 0.00 +0.071 C ATOM 51 N LIG 1 9.913 2.834 -1.321 0.00 0.00 -0.196 NA ENDBRANCH 47 50 ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 10