REMARK Name = BDB030595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.370 -1.945 -0.410 0.00 0.00 -0.324 N ATOM 2 H LIG 1 1.001 -2.221 0.343 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.025 -1.034 -1.260 0.00 0.00 +0.160 A ATOM 4 C LIG 1 1.830 -0.049 -0.684 0.00 0.00 +0.203 A ATOM 5 F LIG 1 2.005 -0.064 0.647 0.00 0.00 -0.198 F ATOM 6 C LIG 1 2.424 0.903 -1.509 0.00 0.00 +0.163 A ATOM 7 N LIG 1 2.201 0.845 -2.843 0.00 0.00 -0.218 NA ATOM 8 C LIG 1 1.404 -0.125 -3.308 0.00 0.00 +0.225 A ATOM 9 N LIG 1 0.792 -1.066 -2.581 0.00 0.00 -0.218 NA BRANCH 6 10 ATOM 10 N LIG 1 3.281 1.926 -1.044 0.00 0.00 -0.305 N BRANCH 10 11 ATOM 11 C LIG 1 3.690 2.971 -2.010 0.00 0.00 +0.075 C ATOM 12 C LIG 1 5.016 3.678 -1.909 0.00 0.00 +0.024 C ATOM 13 C LIG 1 4.774 2.704 -3.021 0.00 0.00 +0.024 C ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 3.217 2.344 0.362 0.00 0.00 +0.142 C BRANCH 14 15 ATOM 15 C LIG 1 4.189 1.597 1.261 0.00 0.00 -0.030 A ATOM 16 C LIG 1 3.958 1.581 2.646 0.00 0.00 +0.006 A ATOM 17 C LIG 1 4.839 0.929 3.513 0.00 0.00 +0.013 A ATOM 18 C LIG 1 5.984 0.290 3.017 0.00 0.00 +0.055 A ATOM 19 C LIG 1 6.221 0.308 1.636 0.00 0.00 +0.013 A ATOM 20 C LIG 1 5.338 0.960 0.770 0.00 0.00 +0.006 A BRANCH 18 21 ATOM 21 C LIG 1 6.925 -0.435 3.946 0.00 0.00 +0.417 C ATOM 22 F LIG 1 6.919 0.065 5.214 0.00 0.00 -0.166 F ATOM 23 F LIG 1 6.622 -1.757 4.064 0.00 0.00 -0.166 F ATOM 24 F LIG 1 8.224 -0.385 3.536 0.00 0.00 -0.166 F ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 10 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 -0.316 -3.083 -1.015 0.00 0.00 +0.140 C BRANCH 25 29 ATOM 26 N LIG 1 -3.702 -1.051 0.551 0.00 0.00 -0.285 NA ATOM 27 C LIG 1 -3.669 -2.502 0.821 0.00 0.00 +0.119 C ATOM 28 C LIG 1 -2.282 -3.129 0.604 0.00 0.00 +0.162 C ATOM 29 C LIG 1 -1.861 -2.996 -0.882 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -2.475 -1.740 -1.526 0.00 0.00 +0.054 C ATOM 31 C LIG 1 -2.751 -0.645 -0.499 0.00 0.00 +0.088 C BRANCH 28 32 ATOM 32 O LIG 1 -2.313 -4.516 0.971 0.00 0.00 -0.388 OA ATOM 33 H LIG 1 -2.597 -4.982 0.156 0.00 0.00 +0.210 HD ENDBRANCH 28 32 BRANCH 29 34 ATOM 34 O LIG 1 -2.424 -4.143 -1.585 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -2.171 -4.053 -2.523 0.00 0.00 +0.210 HD ENDBRANCH 29 34 BRANCH 26 36 ATOM 36 C LIG 1 -5.087 -0.536 0.331 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 C LIG 1 -5.156 0.987 0.294 0.00 0.00 -0.019 A ATOM 38 C LIG 1 -4.591 1.766 1.311 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -4.683 3.146 1.227 0.00 0.00 +0.111 A ATOM 40 N LIG 1 -5.287 3.798 0.211 0.00 0.00 -0.263 NA ATOM 41 C LIG 1 -5.836 3.033 -0.756 0.00 0.00 +0.111 A ATOM 42 C LIG 1 -5.800 1.646 -0.760 0.00 0.00 +0.025 A ENDBRANCH 36 37 BRANCH 36 46 ATOM 43 N LIG 1 -7.008 -1.958 1.006 0.00 0.00 -0.328 N ATOM 44 H LIG 1 -7.564 -2.377 1.742 0.00 0.00 +0.145 HD ATOM 45 H LIG 1 -6.879 -2.496 0.161 0.00 0.00 +0.145 HD ATOM 46 C LIG 1 -6.061 -1.060 1.433 0.00 0.00 +0.232 C ATOM 47 O LIG 1 -6.032 -0.739 2.619 0.00 0.00 -0.274 OA ENDBRANCH 36 46 ENDBRANCH 26 36 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 13