REMARK Name = BDB037822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.074 2.561 0.973 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.835 1.568 0.582 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.808 0.261 1.028 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.556 -0.466 0.060 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.139 0.385 -0.807 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.022 -0.084 2.226 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.370 0.650 2.068 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.909 1.621 -0.293 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.136 2.174 1.831 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.944 3.003 2.263 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.642 -1.926 -0.132 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.868 -2.477 -0.472 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -3.004 -3.922 -0.623 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -4.500 -4.162 -0.403 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -5.145 -2.890 -0.945 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -4.155 -1.800 -0.555 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -0.653 -2.642 0.016 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -2.576 -4.382 -1.964 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -2.274 -4.752 -3.022 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 8 20 ATOM 20 C LIG 1 -2.841 2.659 -0.559 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -3.606 2.614 -1.734 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -4.557 3.603 -1.987 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.765 4.626 -1.063 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.031 4.657 0.122 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -3.076 3.671 0.382 0.00 0.00 +0.028 A ENDBRANCH 8 20 BRANCH 7 26 ATOM 26 N LIG 1 2.173 0.170 0.935 0.00 0.00 -0.299 N ATOM 27 H LIG 1 1.690 -0.059 0.077 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 3.546 0.103 0.994 0.00 0.00 +0.245 C ATOM 29 O LIG 1 4.187 0.288 2.022 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 4.250 -0.268 -0.265 0.00 0.00 +0.037 A ATOM 31 C LIG 1 5.495 -0.906 -0.163 0.00 0.00 +0.025 A ATOM 32 C LIG 1 6.209 -1.277 -1.315 0.00 0.00 +0.056 A ATOM 33 C LIG 1 5.652 -1.004 -2.573 0.00 0.00 +0.012 A ATOM 34 C LIG 1 4.421 -0.354 -2.679 0.00 0.00 +0.001 A ATOM 35 C LIG 1 3.723 0.019 -1.530 0.00 0.00 +0.013 A BRANCH 32 36 ATOM 36 C LIG 1 7.533 -1.990 -1.192 0.00 0.00 +0.417 C ATOM 37 F LIG 1 7.382 -3.327 -0.984 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.311 -1.871 -2.305 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.293 -1.532 -0.159 0.00 0.00 -0.166 F ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 7 26 BRANCH 6 40 ATOM 40 C LIG 1 0.052 -1.527 2.675 0.00 0.00 -0.001 C ATOM 41 C LIG 1 1.222 -2.470 2.526 0.00 0.00 +0.004 C ATOM 42 C LIG 1 0.859 -1.945 3.885 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 1.198 3.777 -0.863 0.00 0.00 +0.025 C ATOM 44 C LIG 1 0.238 3.861 0.318 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 8