REMARK Name = BDB030509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.597 0.769 -0.670 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.752 0.434 -0.594 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.179 -0.753 -1.057 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.626 1.356 -0.028 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.179 2.539 0.449 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.138 2.767 0.340 0.00 0.00 +0.225 A ATOM 7 N LIG 1 1.051 1.944 -0.194 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.501 -0.181 -1.194 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.083 -0.600 -2.023 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.874 0.269 -1.422 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 6.046 -1.616 -0.580 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 6.005 -0.269 -1.179 0.00 0.00 +0.116 C ATOM 13 C LIG 1 5.151 0.709 -0.350 0.00 0.00 +0.133 C ATOM 14 C LIG 1 3.723 0.179 -0.134 0.00 0.00 +0.037 C ATOM 15 C LIG 1 3.810 -1.252 0.424 0.00 0.00 +0.023 C ATOM 16 C LIG 1 4.684 -2.167 -0.437 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 5.135 1.986 -0.984 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 4.605 2.579 -0.420 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 6.885 -2.508 -1.426 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 7.567 -3.587 0.657 0.00 0.00 -0.328 N ATOM 21 H LIG 1 7.698 -4.413 1.223 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 7.182 -2.753 1.089 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 7.275 -3.779 -0.666 0.00 0.00 +0.225 C ATOM 24 O LIG 1 7.375 -4.883 -1.190 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -3.025 1.053 0.026 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -3.748 1.399 -1.230 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -3.664 0.535 -2.461 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -4.943 0.605 -1.687 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -3.605 1.645 1.248 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 C LIG 1 -4.910 0.984 1.624 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -4.912 -0.276 2.226 0.00 0.00 +0.129 A ATOM 32 F LIG 1 -3.753 -0.890 2.501 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -6.101 -0.915 2.566 0.00 0.00 +0.051 A ATOM 34 C LIG 1 -7.332 -0.294 2.314 0.00 0.00 +0.058 A ATOM 35 C LIG 1 -7.339 0.971 1.706 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -6.140 1.606 1.367 0.00 0.00 +0.008 A BRANCH 34 37 ATOM 37 C LIG 1 -8.625 -0.992 2.654 0.00 0.00 +0.418 C ATOM 38 F LIG 1 -8.519 -1.825 3.727 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.084 -1.759 1.628 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -9.634 -0.127 2.955 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 11