REMARK Name = BDB046997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 0.679 1.984 0.00 0.00 +0.245 C ATOM 2 N LIG 1 0.274 1.010 0.630 0.00 0.00 -0.185 N ATOM 3 H LIG 1 0.821 0.401 0.017 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -0.464 1.407 2.771 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 S LIG 1 -0.124 2.452 -0.074 0.00 0.00 +0.074 S ATOM 6 O LIG 1 0.365 3.544 0.734 0.00 0.00 -0.150 OA ATOM 7 O LIG 1 0.253 2.326 -1.468 0.00 0.00 -0.150 OA BRANCH 5 8 ATOM 8 C LIG 1 -1.902 2.439 -0.013 0.00 0.00 +0.109 A ATOM 9 C LIG 1 -2.625 1.840 -1.052 0.00 0.00 +0.031 A ATOM 10 C LIG 1 -4.022 1.856 -1.020 0.00 0.00 +0.034 A ATOM 11 C LIG 1 -4.684 2.481 0.049 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -3.958 3.095 1.081 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -2.561 3.077 1.043 0.00 0.00 +0.031 A BRANCH 11 14 ATOM 14 N LIG 1 -6.153 2.491 0.087 0.00 0.00 +0.056 N ATOM 15 O LIG 1 -6.701 3.001 1.075 0.00 0.00 -0.126 OA ATOM 16 O LIG 1 -6.756 1.982 -0.869 0.00 0.00 -0.126 OA ENDBRANCH 11 14 ENDBRANCH 5 8 ENDBRANCH 2 5 BRANCH 1 17 ATOM 17 C LIG 1 0.704 -0.670 2.420 0.00 0.00 +0.140 C BRANCH 17 18 ATOM 18 C LIG 1 0.040 -1.846 1.684 0.00 0.00 +0.024 C BRANCH 18 20 ATOM 19 C LIG 1 -0.348 -4.332 1.550 0.00 0.00 +0.004 C ATOM 20 C LIG 1 0.467 -3.223 2.198 0.00 0.00 -0.002 C ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 21 ATOM 21 S LIG 1 2.526 -0.636 2.485 0.00 0.00 -0.086 S BRANCH 21 22 ATOM 22 C LIG 1 3.057 -0.689 0.823 0.00 0.00 +0.136 A ATOM 23 S LIG 1 4.711 -0.878 0.423 0.00 0.00 -0.061 S ATOM 24 C LIG 1 4.322 -0.770 -1.250 0.00 0.00 +0.040 A ATOM 25 C LIG 1 2.943 -0.601 -1.384 0.00 0.00 +0.081 A ATOM 26 C LIG 1 2.392 -0.476 -2.675 0.00 0.00 +0.049 A ATOM 27 C LIG 1 3.238 -0.530 -3.785 0.00 0.00 +0.043 A ATOM 28 C LIG 1 4.611 -0.702 -3.636 0.00 0.00 +0.021 A ATOM 29 CL LIG 1 2.568 -0.384 -5.365 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 5.177 -0.826 -2.363 0.00 0.00 +0.018 A ATOM 31 N LIG 1 2.230 -0.561 -0.190 0.00 0.00 -0.233 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 8