REMARK Name = BDB044642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.248 -3.757 1.482 0.00 0.00 +0.158 C ATOM 2 C LIG 1 -3.186 -3.241 0.484 0.00 0.00 +0.160 C ATOM 3 C LIG 1 -3.040 -3.608 -0.805 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -1.925 -4.529 -1.239 0.00 0.00 +0.147 C ATOM 5 C LIG 1 -0.695 -4.493 -0.322 0.00 0.00 +0.107 C ATOM 6 C LIG 1 0.222 -3.330 -0.759 0.00 0.00 +0.110 C ATOM 7 N LIG 1 0.218 -2.940 -1.996 0.00 0.00 -0.225 NA ATOM 8 C LIG 1 -0.597 -3.538 -2.904 0.00 0.00 +0.217 C ATOM 9 N LIG 1 -1.602 -4.287 -2.638 0.00 0.00 -0.264 NA ATOM 10 C LIG 1 -1.110 -4.375 1.127 0.00 0.00 +0.036 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -2.176 -2.472 3.405 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.627 -3.687 2.808 0.00 0.00 -0.492 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 1.052 -2.781 0.208 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.929 -3.109 1.155 0.00 0.00 +0.153 HD BRANCH 13 15 ATOM 15 C LIG 1 2.048 -1.793 0.096 0.00 0.00 +0.032 A ATOM 16 C LIG 1 2.552 -1.221 1.276 0.00 0.00 +0.025 A ATOM 17 C LIG 1 3.531 -0.220 1.243 0.00 0.00 +0.025 A ATOM 18 C LIG 1 4.040 0.239 0.026 0.00 0.00 +0.034 A ATOM 19 C LIG 1 3.542 -0.313 -1.150 0.00 0.00 +0.025 A ATOM 20 C LIG 1 2.555 -1.312 -1.112 0.00 0.00 +0.025 A BRANCH 18 21 ATOM 21 N LIG 1 5.019 1.254 0.071 0.00 0.00 -0.282 N ATOM 22 H LIG 1 5.275 1.577 0.994 0.00 0.00 +0.155 HD ATOM 23 C LIG 1 5.728 1.781 -0.994 0.00 0.00 +0.248 C ATOM 24 O LIG 1 5.699 1.404 -2.159 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 6.650 2.895 -0.634 0.00 0.00 +0.037 A ATOM 26 C LIG 1 7.882 2.985 -1.293 0.00 0.00 +0.013 A ATOM 27 C LIG 1 8.768 4.017 -0.981 0.00 0.00 +0.001 A ATOM 28 C LIG 1 8.421 4.966 -0.019 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.186 4.893 0.626 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.296 3.861 0.318 0.00 0.00 +0.013 A ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 31 ATOM 31 O LIG 1 -4.171 -2.436 1.003 0.00 0.00 -0.489 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.163 -1.881 0.143 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -4.686 -0.602 -0.547 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -4.259 0.466 0.470 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -3.787 1.708 -0.165 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 -3.213 2.644 0.827 0.00 0.00 +0.112 C ATOM 37 C LIG 1 -4.186 3.755 1.252 0.00 0.00 +0.175 C ATOM 38 O LIG 1 -4.629 4.571 0.158 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -4.593 3.885 -1.102 0.00 0.00 +0.175 C ATOM 40 C LIG 1 -4.844 2.375 -0.958 0.00 0.00 +0.112 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10