REMARK Name = BDB035645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.304 -1.355 -0.244 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.533 -2.021 -0.324 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.825 -3.122 -0.753 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.547 -1.118 0.233 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.908 -1.327 0.369 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.676 -0.299 0.933 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.044 0.905 1.334 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.658 1.101 1.188 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.924 0.059 0.629 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.460 -0.032 0.345 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.385 -1.540 -0.948 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -2.118 -1.066 -0.549 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -0.962 -1.860 -0.654 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.107 -3.153 -1.167 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.359 -3.644 -1.552 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.492 -2.846 -1.438 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.614 -0.640 -0.818 0.00 0.00 +0.089 C BRANCH 17 20 ATOM 18 C LIG 1 -3.739 0.654 -3.527 0.00 0.00 +0.151 C ATOM 19 N LIG 1 -4.987 -0.010 -3.267 0.00 0.00 -0.320 N ATOM 20 C LIG 1 -5.406 -0.597 -2.098 0.00 0.00 +0.141 A ATOM 21 N LIG 1 -6.603 -1.113 -2.303 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 -6.974 -0.851 -3.598 0.00 0.00 -0.138 NA ATOM 23 C LIG 1 -5.992 -0.193 -4.167 0.00 0.00 +0.224 A ENDBRANCH 17 20 BRANCH 17 24 ATOM 24 C LIG 1 -5.458 -1.089 0.395 0.00 0.00 +0.050 C BRANCH 24 25 ATOM 25 C LIG 1 -6.270 0.031 1.065 0.00 0.00 +0.145 C ATOM 26 O LIG 1 -6.795 -0.529 2.291 0.00 0.00 -0.372 OA ATOM 27 C LIG 1 -8.047 0.045 2.688 0.00 0.00 +0.188 C ATOM 28 C LIG 1 -8.136 1.518 2.304 0.00 0.00 +0.188 C ATOM 29 O LIG 1 -8.055 1.720 0.888 0.00 0.00 -0.375 OA ATOM 30 C LIG 1 -7.383 0.648 0.203 0.00 0.00 +0.191 C ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 1.990 2.382 1.605 0.00 0.00 +0.418 C ATOM 32 F LIG 1 1.008 2.171 2.526 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.381 3.006 0.559 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.833 3.297 2.154 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 6.171 -0.458 1.099 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.875 0.438 0.182 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 6.660 0.154 -0.774 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 8.320 0.526 0.465 0.00 0.00 +0.017 C ATOM 39 C LIG 1 8.565 1.495 1.656 0.00 0.00 +0.022 C ATOM 40 C LIG 1 8.590 2.668 0.655 0.00 0.00 +0.004 C ATOM 41 C LIG 1 8.889 1.645 -0.458 0.00 0.00 +0.022 C ATOM 42 C LIG 1 9.069 -0.790 0.418 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9