REMARK Name = BDB060144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.367 1.872 -0.949 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -0.334 1.135 -1.519 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -0.259 -0.334 -1.788 0.00 0.00 +0.058 C ATOM 4 C LIG 1 1.244 -0.503 -2.060 0.00 0.00 +0.110 C ATOM 5 N LIG 1 1.742 0.804 -2.510 0.00 0.00 -0.325 N ATOM 6 C LIG 1 0.847 1.737 -1.981 0.00 0.00 +0.035 A ATOM 7 C LIG 1 0.982 3.114 -1.923 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -0.055 3.876 -1.380 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.222 3.262 -0.904 0.00 0.00 +0.025 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.590 1.204 -0.567 0.00 0.00 -0.192 N BRANCH 10 11 ATOM 11 S LIG 1 -3.307 1.715 0.907 0.00 0.00 +0.076 S ATOM 12 O LIG 1 -4.263 2.754 0.589 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -2.278 1.966 1.895 0.00 0.00 -0.150 OA BRANCH 11 19 ATOM 14 C LIG 1 -6.171 -3.427 2.658 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -5.482 -2.155 2.260 0.00 0.00 -0.050 A ATOM 16 C LIG 1 -4.090 -2.069 2.274 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -3.422 -0.898 1.872 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -1.921 -0.896 2.010 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -4.184 0.219 1.436 0.00 0.00 +0.115 A ATOM 20 C LIG 1 -5.599 0.149 1.433 0.00 0.00 -0.023 A ATOM 21 C LIG 1 -6.513 1.281 1.051 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -6.221 -1.051 1.833 0.00 0.00 +0.008 A ENDBRANCH 11 19 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 -3.542 0.930 -1.678 0.00 0.00 +0.251 C BRANCH 23 24 ATOM 24 C LIG 1 -4.298 2.112 -2.242 0.00 0.00 +0.324 C ATOM 25 O LIG 1 -3.877 3.232 -2.477 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 -5.573 1.801 -2.566 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 -5.931 2.654 -2.895 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 1 10 BRANCH 5 28 ATOM 28 C LIG 1 3.175 1.049 -2.625 0.00 0.00 +0.140 C BRANCH 28 29 ATOM 29 C LIG 1 3.952 0.737 -1.364 0.00 0.00 -0.027 A ATOM 30 C LIG 1 4.748 -0.418 -1.291 0.00 0.00 +0.050 A ATOM 31 C LIG 1 5.468 -0.737 -0.135 0.00 0.00 +0.121 A ATOM 32 C LIG 1 5.399 0.117 0.964 0.00 0.00 +0.045 A ATOM 33 C LIG 1 4.611 1.269 0.908 0.00 0.00 +0.004 A ATOM 34 C LIG 1 3.892 1.577 -0.247 0.00 0.00 +0.005 A BRANCH 31 35 ATOM 35 O LIG 1 6.193 -1.891 -0.224 0.00 0.00 -0.489 OA BRANCH 35 36 ATOM 36 C LIG 1 6.861 -2.390 0.939 0.00 0.00 +0.167 C ATOM 37 C LIG 1 6.952 -3.906 0.775 0.00 0.00 +0.051 C ATOM 38 C LIG 1 8.262 -1.792 1.031 0.00 0.00 +0.051 C ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 10