REMARK Name = BDB052001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.415 -0.262 0.355 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.485 -1.579 -0.086 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.919 -2.291 0.019 0.00 0.00 -0.068 S ATOM 4 C LIG 1 -0.284 -0.819 0.634 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -1.163 0.146 0.799 0.00 0.00 -0.240 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -3.612 -2.398 -0.543 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -4.744 -2.557 0.270 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -5.828 -3.327 -0.163 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -5.784 -3.946 -1.409 0.00 0.00 +0.041 A ATOM 10 CL LIG 1 -7.117 -4.893 -1.942 0.00 0.00 -0.084 Cl ATOM 11 C LIG 1 -4.668 -3.800 -2.229 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.585 -3.028 -1.797 0.00 0.00 +0.010 A ENDBRANCH 2 6 BRANCH 1 16 ATOM 13 C LIG 1 -5.671 2.503 0.585 0.00 0.00 +0.120 A ATOM 14 C LIG 1 -5.490 1.726 -0.562 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -4.428 0.821 -0.654 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -3.534 0.672 0.411 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -3.705 1.469 1.550 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -4.769 2.376 1.641 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 19 C LIG 1 -7.000 4.125 1.705 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -6.749 3.342 0.543 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 1 16 BRANCH 4 21 ATOM 21 C LIG 1 1.174 -0.709 0.974 0.00 0.00 +0.291 C BRANCH 21 22 ATOM 22 O LIG 1 1.887 -0.619 -0.261 0.00 0.00 -0.485 OA BRANCH 22 23 ATOM 23 C LIG 1 3.231 -0.387 -0.177 0.00 0.00 +0.122 A ATOM 24 C LIG 1 4.020 -0.526 0.964 0.00 0.00 +0.052 A ATOM 25 C LIG 1 5.402 -0.266 0.915 0.00 0.00 -0.005 A ATOM 26 C LIG 1 6.232 -0.413 2.162 0.00 0.00 +0.047 C ATOM 27 C LIG 1 5.990 0.158 -0.290 0.00 0.00 +0.124 A ATOM 28 C LIG 1 5.198 0.284 -1.433 0.00 0.00 +0.049 A ATOM 29 C LIG 1 3.829 0.007 -1.374 0.00 0.00 +0.049 A BRANCH 27 30 ATOM 30 O LIG 1 7.337 0.402 -0.241 0.00 0.00 -0.481 OA BRANCH 30 31 ATOM 31 C LIG 1 7.926 1.045 -1.365 0.00 0.00 +0.349 C BRANCH 31 32 ATOM 32 C LIG 1 9.386 1.348 -1.085 0.00 0.00 +0.343 C ATOM 33 O LIG 1 10.029 1.106 -0.077 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 9.983 1.962 -2.132 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 10.904 2.100 -1.821 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 10