REMARK Name = BDB005467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.784 0.730 -0.431 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.763 -0.216 -0.237 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.402 0.470 -0.401 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.863 0.247 -0.448 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.313 1.628 -0.801 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.239 2.546 -0.948 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.254 3.711 -1.307 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.062 1.759 -0.670 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.276 1.940 -0.647 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.682 1.964 -1.000 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.185 3.238 -0.686 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.406 4.139 -0.068 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.530 3.552 -0.897 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.145 5.108 -0.487 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.402 2.597 -1.416 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.927 1.321 -1.710 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.580 1.005 -1.497 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.467 -0.219 0.866 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.208 -1.410 0.914 0.00 0.00 +0.045 A ATOM 20 C LIG 1 -3.781 -1.837 2.111 0.00 0.00 +0.141 A ATOM 21 F LIG 1 -4.476 -2.984 2.111 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -3.639 -1.097 3.281 0.00 0.00 +0.087 A ATOM 23 C LIG 1 -2.909 0.094 3.248 0.00 0.00 +0.022 A ATOM 24 C LIG 1 -2.330 0.530 2.051 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -4.231 -1.552 4.500 0.00 0.00 +0.102 C ATOM 26 N LIG 1 -4.698 -1.903 5.503 0.00 0.00 -0.191 NA ENDBRANCH 22 25 ENDBRANCH 4 18 BRANCH 1 30 ATOM 27 C LIG 1 5.914 0.072 -0.219 0.00 0.00 +0.218 A ATOM 28 N LIG 1 5.232 -0.612 -1.144 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 3.904 -0.378 -1.224 0.00 0.00 +0.230 A ATOM 30 C LIG 1 3.216 0.471 -0.378 0.00 0.00 +0.097 A ATOM 31 C LIG 1 4.019 1.134 0.521 0.00 0.00 +0.131 A ATOM 32 N LIG 1 5.351 0.939 0.632 0.00 0.00 -0.222 NA BRANCH 27 34 ATOM 33 C LIG 1 7.883 -0.044 1.128 0.00 0.00 +0.128 C ATOM 34 N LIG 1 7.277 -0.174 -0.177 0.00 0.00 -0.316 N ATOM 35 H LIG 1 7.434 -1.053 -0.653 0.00 0.00 +0.149 HD ENDBRANCH 27 34 BRANCH 29 36 ATOM 36 O LIG 1 3.173 -1.056 -2.186 0.00 0.00 -0.479 OA ATOM 37 C LIG 1 3.988 -1.685 -3.171 0.00 0.00 +0.279 C ENDBRANCH 29 36 ENDBRANCH 1 30 BRANCH 2 38 ATOM 38 C LIG 1 0.946 -1.625 0.099 0.00 0.00 +0.083 C ATOM 39 C LIG 1 0.661 -1.910 1.572 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.175 -2.564 -0.828 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7