REMARK Name = BDB002557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.797 0.284 0.247 0.00 0.00 +0.091 A ATOM 2 C LIG 1 -1.840 1.255 0.524 0.00 0.00 -0.021 A ATOM 3 C LIG 1 -3.323 0.996 0.529 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -4.105 2.123 1.221 0.00 0.00 +0.005 C ATOM 5 C LIG 1 -3.605 3.509 0.793 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -2.131 3.716 1.166 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -1.325 2.505 0.809 0.00 0.00 -0.004 A ATOM 8 S LIG 1 0.370 2.529 0.783 0.00 0.00 -0.077 S ATOM 9 C LIG 1 0.439 0.908 0.259 0.00 0.00 +0.087 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 1.730 0.535 -0.048 0.00 0.00 -0.273 N ATOM 11 H LIG 1 2.448 1.199 0.208 0.00 0.00 +0.156 HD ATOM 12 C LIG 1 2.038 -0.426 -0.997 0.00 0.00 +0.284 C ATOM 13 O LIG 1 1.200 -0.970 -1.711 0.00 0.00 -0.266 OA BRANCH 12 14 ATOM 14 C LIG 1 3.464 -0.692 -1.118 0.00 0.00 +0.191 A ATOM 15 O LIG 1 3.881 -1.487 -2.153 0.00 0.00 -0.444 OA ATOM 16 C LIG 1 5.230 -1.603 -2.069 0.00 0.00 +0.171 A ATOM 17 BR LIG 1 6.299 -2.608 -3.280 0.00 0.00 -0.008 Br ATOM 18 C LIG 1 5.703 -0.897 -0.989 0.00 0.00 +0.058 A ATOM 19 C LIG 1 4.569 -0.312 -0.372 0.00 0.00 +0.056 A ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 1 20 ATOM 20 C LIG 1 -1.046 -1.143 0.034 0.00 0.00 +0.342 C ATOM 21 O LIG 1 -2.070 -1.572 -0.487 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 -0.085 -1.932 0.606 0.00 0.00 -0.461 OA BRANCH 22 24 ATOM 23 C LIG 1 0.209 -3.915 -0.768 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -0.317 -3.345 0.535 0.00 0.00 +0.229 C ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 5