REMARK Name = BDB059527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.942 -0.726 0.671 0.00 0.00 +0.129 A ATOM 2 N LIG 1 2.139 -0.505 0.100 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 3.159 -1.294 0.472 0.00 0.00 +0.192 A ATOM 4 N LIG 1 3.079 -2.273 1.373 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 1.873 -2.436 1.930 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 1.798 -3.688 3.102 0.00 0.00 -0.062 Cl ATOM 7 C LIG 1 0.762 -1.695 1.629 0.00 0.00 +0.084 A ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.097 0.129 0.282 0.00 0.00 -0.299 N ATOM 9 H LIG 1 0.257 0.772 -0.424 0.00 0.00 +0.154 HD BRANCH 8 14 ATOM 10 C LIG 1 -4.800 1.786 -0.108 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -3.786 0.667 -0.142 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.413 0.915 0.143 0.00 0.00 -0.025 A ATOM 13 C LIG 1 -1.956 2.313 0.499 0.00 0.00 +0.046 C ATOM 14 C LIG 1 -1.470 -0.143 0.082 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -1.914 -1.434 -0.232 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -3.263 -1.692 -0.459 0.00 0.00 +0.017 A ATOM 17 C LIG 1 -4.193 -0.655 -0.408 0.00 0.00 +0.021 A ATOM 18 BR LIG 1 -6.012 -1.129 -0.704 0.00 0.00 -0.050 Br ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 3 19 ATOM 19 S LIG 1 4.751 -1.049 -0.276 0.00 0.00 -0.075 S BRANCH 19 20 ATOM 20 C LIG 1 4.421 0.470 -1.226 0.00 0.00 +0.197 C BRANCH 20 21 ATOM 21 C LIG 1 5.642 0.973 -1.965 0.00 0.00 +0.315 C ATOM 22 O LIG 1 5.617 1.977 -2.666 0.00 0.00 -0.250 OA BRANCH 21 23 ATOM 23 O LIG 1 6.774 0.251 -1.808 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 6.631 -0.520 -1.219 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 6