REMARK Name = BDB061019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.440 4.756 1.534 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.428 3.855 0.885 0.00 0.00 -0.024 A ATOM 3 C LIG 1 -0.408 2.459 1.060 0.00 0.00 +0.110 A ATOM 4 C LIG 1 0.584 1.670 0.450 0.00 0.00 +0.052 A ATOM 5 C LIG 1 1.545 2.252 -0.374 0.00 0.00 +0.035 A ATOM 6 C LIG 1 1.520 3.637 -0.564 0.00 0.00 +0.023 A ATOM 7 C LIG 1 0.546 4.427 0.055 0.00 0.00 +0.007 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 2.560 1.531 -1.040 0.00 0.00 -0.284 N ATOM 9 H LIG 1 3.225 2.088 -1.561 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.723 0.150 -1.089 0.00 0.00 +0.239 C ATOM 11 O LIG 1 1.972 -0.678 -0.581 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 3.968 -0.244 -1.897 0.00 0.00 +0.243 C BRANCH 12 13 ATOM 13 N LIG 1 4.149 -1.688 -1.912 0.00 0.00 -0.219 N ATOM 14 C LIG 1 4.767 -2.296 -0.821 0.00 0.00 +0.288 A ATOM 15 O LIG 1 5.273 -1.653 0.098 0.00 0.00 -0.265 OA ATOM 16 C LIG 1 4.796 -3.786 -0.834 0.00 0.00 +0.126 A ATOM 17 CL LIG 1 5.556 -4.570 0.506 0.00 0.00 -0.076 Cl ATOM 18 C LIG 1 4.252 -4.454 -1.852 0.00 0.00 +0.084 A ATOM 19 CL LIG 1 4.204 -6.160 -2.024 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 3.654 -3.657 -2.930 0.00 0.00 +0.154 A ATOM 21 N LIG 1 3.602 -2.366 -2.977 0.00 0.00 -0.175 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 8 BRANCH 3 22 ATOM 22 S LIG 1 -1.637 1.635 2.062 0.00 0.00 +0.061 S ATOM 23 O LIG 1 -1.082 1.527 3.393 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 -2.923 2.260 1.829 0.00 0.00 -0.153 OA BRANCH 22 25 ATOM 25 N LIG 1 -1.751 0.069 1.402 0.00 0.00 -0.174 NA ATOM 26 C LIG 1 -2.327 -0.022 0.020 0.00 0.00 +0.125 C ATOM 27 C LIG 1 -3.768 -0.562 0.046 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -3.862 -1.938 0.581 0.00 0.00 -0.303 NA ATOM 29 C LIG 1 -5.207 -2.198 1.088 0.00 0.00 +0.105 C ATOM 30 C LIG 1 -2.828 -2.189 1.608 0.00 0.00 +0.101 C ATOM 31 C LIG 1 -2.341 -0.931 2.349 0.00 0.00 +0.125 C ENDBRANCH 22 25 ENDBRANCH 3 22 TORSDOF 5