REMARK Name = BDB054008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.735 -1.451 -0.139 0.00 0.00 +0.044 A ATOM 2 N LIG 1 -3.050 -1.112 -0.401 0.00 0.00 -0.260 N ATOM 3 N LIG 1 -3.934 -1.956 0.176 0.00 0.00 -0.133 NA ATOM 4 C LIG 1 -3.174 -2.767 0.903 0.00 0.00 +0.234 A ATOM 5 C LIG 1 -1.806 -2.512 0.745 0.00 0.00 +0.091 A ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.563 -0.730 -0.722 0.00 0.00 +0.064 C BRANCH 6 7 ATOM 7 C LIG 1 0.736 -1.529 -0.666 0.00 0.00 +0.103 C BRANCH 7 10 ATOM 8 N LIG 1 3.051 -1.513 -1.443 0.00 0.00 -0.190 N ATOM 9 H LIG 1 3.130 -2.453 -1.066 0.00 0.00 +0.176 HD ATOM 10 C LIG 1 1.861 -0.780 -1.343 0.00 0.00 +0.232 C ATOM 11 O LIG 1 1.765 0.374 -1.733 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 S LIG 1 4.351 -1.078 -2.373 0.00 0.00 +0.045 S ATOM 13 O LIG 1 3.876 -0.765 -3.701 0.00 0.00 -0.155 OA ATOM 14 O LIG 1 5.320 -2.135 -2.171 0.00 0.00 -0.155 OA BRANCH 12 15 ATOM 15 C LIG 1 4.977 0.413 -1.593 0.00 0.00 +0.188 C BRANCH 15 16 ATOM 16 C LIG 1 5.317 0.213 -0.121 0.00 0.00 +0.024 C BRANCH 16 17 ATOM 17 C LIG 1 5.780 1.499 0.569 0.00 0.00 +0.001 C BRANCH 17 19 ATOM 18 C LIG 1 7.581 3.242 0.824 0.00 0.00 +0.004 C ATOM 19 C LIG 1 7.111 2.030 0.035 0.00 0.00 -0.003 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 2 20 ATOM 20 C LIG 1 -3.567 -0.059 -1.276 0.00 0.00 +0.180 C BRANCH 20 21 ATOM 21 C LIG 1 -3.255 1.337 -0.785 0.00 0.00 -0.008 A ATOM 22 C LIG 1 -3.861 1.901 0.349 0.00 0.00 +0.046 A ATOM 23 CL LIG 1 -5.062 1.067 1.264 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -3.527 3.195 0.768 0.00 0.00 +0.032 A ATOM 25 C LIG 1 -2.583 3.958 0.066 0.00 0.00 +0.056 A ATOM 26 C LIG 1 -1.997 3.411 -1.081 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -2.331 2.121 -1.501 0.00 0.00 +0.007 A BRANCH 25 28 ATOM 28 C LIG 1 -2.245 5.359 0.514 0.00 0.00 +0.417 C ATOM 29 F LIG 1 -3.082 6.288 -0.021 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -0.985 5.741 0.165 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.320 5.518 1.865 0.00 0.00 -0.166 F ENDBRANCH 25 28 ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 4 32 ATOM 32 O LIG 1 -3.700 -3.747 1.669 0.00 0.00 -0.473 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.127 -3.745 1.791 0.00 0.00 +0.169 C ATOM 34 C LIG 1 -5.748 -4.583 0.676 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -5.448 -4.368 3.149 0.00 0.00 +0.051 C ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 13