REMARK Name = BDB030870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.221 -0.515 -1.786 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.882 -1.448 -2.551 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -2.135 -1.775 -2.089 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.688 -1.256 -0.976 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.958 -0.377 -0.284 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.738 0.015 -0.655 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.910 0.214 -0.257 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.611 0.716 -1.542 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 5.929 1.572 -2.614 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 3.305 0.578 -2.037 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.291 -0.040 -1.304 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.108 -0.019 -2.107 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.421 0.641 -3.278 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.599 -0.532 -0.021 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.748 0.978 -3.232 0.00 0.00 -0.359 N ATOM 16 H LIG 1 3.254 1.469 -3.957 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.901 -0.401 0.486 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.759 -0.040 1.417 0.00 0.00 +0.404 C ATOM 19 N LIG 1 6.227 0.359 0.226 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.890 0.822 -0.382 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 6.203 -0.620 2.336 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 8.762 -0.037 2.628 0.00 0.00 +0.282 C ATOM 23 O LIG 1 8.071 0.321 1.430 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 -0.333 -2.075 -3.777 0.00 0.00 +0.421 C ATOM 25 F LIG 1 0.940 -2.538 -3.642 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -0.324 -1.234 -4.848 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -1.060 -3.157 -4.186 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.434 0.188 0.889 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -1.844 1.001 1.040 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.873 0.443 0.946 0.00 0.00 +0.076 C ATOM 31 C LIG 1 -4.129 1.610 1.912 0.00 0.00 +0.053 C ATOM 32 C LIG 1 -5.618 1.959 1.995 0.00 0.00 +0.116 C ATOM 33 C LIG 1 -6.542 0.755 1.796 0.00 0.00 +0.031 C ATOM 34 C LIG 1 -5.875 -0.536 2.241 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -4.618 -0.824 1.418 0.00 0.00 +0.022 C BRANCH 32 36 ATOM 36 O LIG 1 -5.919 2.937 1.002 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 -6.852 3.191 1.113 0.00 0.00 +0.210 HD ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7