REMARK Name = BDB054972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.320 -1.710 0.037 0.00 0.00 +0.122 A ATOM 2 C LIG 1 2.026 -0.748 1.000 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.702 -0.345 1.217 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.346 -0.903 0.477 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.049 -1.868 -0.489 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.272 -2.266 -0.703 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 3.550 -2.191 -0.305 0.00 0.00 -0.477 OA BRANCH 7 9 ATOM 8 C LIG 1 4.901 -2.236 1.734 0.00 0.00 +0.065 C ATOM 9 C LIG 1 4.761 -1.718 0.295 0.00 0.00 +0.181 C ATOM 10 C LIG 1 5.887 -2.364 -0.535 0.00 0.00 +0.065 C BRANCH 9 11 ATOM 11 C LIG 1 4.987 -0.189 0.190 0.00 0.00 +0.275 C ATOM 12 N LIG 1 4.561 0.380 -1.023 0.00 0.00 -0.187 N ATOM 13 H LIG 1 4.058 -0.189 -1.702 0.00 0.00 +0.176 HD ATOM 14 O LIG 1 5.466 0.482 1.094 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 S LIG 1 4.833 1.935 -1.504 0.00 0.00 +0.042 S ATOM 16 O LIG 1 6.234 2.241 -1.337 0.00 0.00 -0.155 OA ATOM 17 O LIG 1 4.198 2.047 -2.801 0.00 0.00 -0.155 OA ATOM 18 C LIG 1 3.868 2.888 -0.348 0.00 0.00 +0.218 C ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 19 ATOM 19 C LIG 1 -1.771 -0.462 0.698 0.00 0.00 +0.054 C BRANCH 19 20 ATOM 20 C LIG 1 -2.204 0.595 -0.321 0.00 0.00 +0.109 C BRANCH 20 21 ATOM 21 N LIG 1 -3.568 1.043 -0.104 0.00 0.00 -0.311 N ATOM 22 H LIG 1 -3.717 1.810 0.537 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 -4.641 0.275 -0.507 0.00 0.00 +0.244 C ATOM 24 O LIG 1 -4.521 -0.802 -1.079 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 -5.994 0.797 -0.172 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -7.038 -0.123 0.000 0.00 0.00 +0.014 A ATOM 27 C LIG 1 -8.325 0.322 0.313 0.00 0.00 +0.021 A ATOM 28 C LIG 1 -8.571 1.688 0.444 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -10.155 2.238 0.829 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -7.544 2.612 0.258 0.00 0.00 +0.021 A ATOM 31 C LIG 1 -6.254 2.170 -0.054 0.00 0.00 +0.014 A ENDBRANCH 23 25 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 8