REMARK Name = BDB059832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.323 -1.918 2.063 0.00 0.00 -0.150 OA ATOM 2 S LIG 1 -1.142 -1.197 0.822 0.00 0.00 +0.077 S ATOM 3 O LIG 1 -0.596 -1.838 -0.357 0.00 0.00 -0.150 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.723 -0.548 0.351 0.00 0.00 +0.152 A ATOM 5 C LIG 1 -3.085 -0.410 -0.993 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -4.345 0.123 -1.302 0.00 0.00 +0.085 A ATOM 7 CL LIG 1 -4.853 0.340 -2.939 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 -5.234 0.490 -0.288 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -4.865 0.324 1.044 0.00 0.00 +0.021 A ATOM 10 BR LIG 1 -6.068 0.811 2.418 0.00 0.00 -0.050 Br ATOM 11 C LIG 1 -3.617 -0.196 1.374 0.00 0.00 +0.048 A BRANCH 5 12 ATOM 12 O LIG 1 -2.270 -0.761 -2.036 0.00 0.00 -0.503 OA ATOM 13 H LIG 1 -1.520 -1.319 -1.736 0.00 0.00 +0.292 HD ENDBRANCH 5 12 ENDBRANCH 2 4 BRANCH 2 14 ATOM 14 N LIG 1 -0.320 0.227 1.192 0.00 0.00 -0.194 N ATOM 15 H LIG 1 -0.203 0.261 2.206 0.00 0.00 +0.176 HD BRANCH 14 16 ATOM 16 C LIG 1 1.009 0.266 0.611 0.00 0.00 +0.179 A ATOM 17 S LIG 1 1.336 0.706 -1.000 0.00 0.00 -0.051 S ATOM 18 C LIG 1 3.023 0.560 -0.680 0.00 0.00 +0.041 A ATOM 19 C LIG 1 3.199 0.223 0.666 0.00 0.00 +0.080 A ATOM 20 C LIG 1 4.510 0.060 1.157 0.00 0.00 +0.029 A ATOM 21 C LIG 1 5.601 0.233 0.297 0.00 0.00 +0.002 A ATOM 22 C LIG 1 5.401 0.567 -1.038 0.00 0.00 +0.001 A ATOM 23 C LIG 1 4.111 0.738 -1.550 0.00 0.00 +0.017 A ATOM 24 N LIG 1 2.032 0.086 1.402 0.00 0.00 -0.224 NA ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 4