REMARK Name = BDB049432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.746 -2.034 -0.184 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.601 -1.109 0.852 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.333 -0.811 1.361 0.00 0.00 +0.086 A ATOM 4 CL LIG 1 -0.220 0.322 2.660 0.00 0.00 -0.080 Cl ATOM 5 C LIG 1 0.810 -1.400 0.811 0.00 0.00 +0.165 A ATOM 6 C LIG 1 0.666 -2.325 -0.226 0.00 0.00 +0.086 A ATOM 7 CL LIG 1 2.026 -3.134 -0.917 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 -0.603 -2.621 -0.735 0.00 0.00 +0.048 A ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 -2.992 -2.323 -0.821 0.00 0.00 -0.216 N ATOM 10 H LIG 1 -3.020 -3.056 -1.532 0.00 0.00 +0.174 HD BRANCH 9 12 ATOM 11 O LIG 1 -4.280 -2.477 1.352 0.00 0.00 -0.150 OA ATOM 12 S LIG 1 -4.487 -2.191 -0.050 0.00 0.00 +0.074 S ATOM 13 O LIG 1 -5.398 -2.957 -0.873 0.00 0.00 -0.150 OA BRANCH 12 14 ATOM 14 C LIG 1 -4.953 -0.490 -0.235 0.00 0.00 +0.127 A ATOM 15 C LIG 1 -6.004 0.036 0.523 0.00 0.00 +0.069 A ATOM 16 CL LIG 1 -6.959 -0.895 1.619 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 -6.348 1.387 0.387 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -5.652 2.198 -0.508 0.00 0.00 +0.019 A ATOM 19 BR LIG 1 -6.125 4.019 -0.686 0.00 0.00 -0.050 Br ATOM 20 C LIG 1 -4.618 1.675 -1.280 0.00 0.00 +0.017 A ATOM 21 C LIG 1 -4.270 0.329 -1.148 0.00 0.00 +0.031 A ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 9 BRANCH 5 22 ATOM 22 O LIG 1 2.046 -1.119 1.343 0.00 0.00 -0.452 OA BRANCH 22 23 ATOM 23 C LIG 1 2.839 -0.213 0.680 0.00 0.00 +0.147 A ATOM 24 C LIG 1 4.195 -0.243 0.989 0.00 0.00 +0.057 A ATOM 25 C LIG 1 5.078 0.650 0.365 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.547 1.569 -0.565 0.00 0.00 +0.071 A ATOM 27 C LIG 1 5.420 2.453 -1.185 0.00 0.00 +0.028 A ATOM 28 C LIG 1 6.790 2.449 -0.908 0.00 0.00 +0.002 A ATOM 29 C LIG 1 7.309 1.542 0.009 0.00 0.00 +0.001 A ATOM 30 N LIG 1 3.236 1.614 -0.862 0.00 0.00 -0.251 NA ATOM 31 C LIG 1 6.456 0.643 0.647 0.00 0.00 +0.010 A ATOM 32 C LIG 1 2.414 0.736 -0.236 0.00 0.00 +0.157 A ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 5