REMARK Name = BDB054607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.310 -0.451 0.221 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.041 0.571 0.847 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -3.369 0.371 1.238 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -4.009 -0.840 0.970 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -3.305 -1.852 0.319 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.968 -1.658 -0.055 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.054 -1.145 -0.028 0.00 0.00 +0.069 C ATOM 8 C LIG 1 0.084 -0.233 -0.200 0.00 0.00 +0.016 C BRANCH 7 11 ATOM 9 N LIG 1 2.779 0.072 -1.262 0.00 0.00 -0.186 N ATOM 10 H LIG 1 2.036 0.603 -1.704 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 2.482 -0.992 -0.407 0.00 0.00 +0.256 C ATOM 12 O LIG 1 3.311 -1.769 0.039 0.00 0.00 -0.269 OA BRANCH 9 13 ATOM 13 S LIG 1 4.220 0.316 -2.041 0.00 0.00 +0.045 S ATOM 14 O LIG 1 3.884 1.256 -3.094 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 4.830 -0.947 -2.378 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 5.220 1.215 -0.861 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 C LIG 1 5.577 0.499 0.434 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 6.500 -0.718 0.316 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 8.761 -1.621 -0.329 0.00 0.00 +0.004 C ATOM 20 C LIG 1 7.836 -0.414 -0.362 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 2 21 ATOM 21 O LIG 1 -1.431 1.762 1.176 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.761 2.845 0.369 0.00 0.00 +0.239 A ATOM 23 C LIG 1 -1.757 4.116 0.944 0.00 0.00 +0.104 A ATOM 24 CL LIG 1 -1.415 4.372 2.612 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 -2.048 5.213 0.134 0.00 0.00 +0.047 A ATOM 26 C LIG 1 -2.319 5.003 -1.214 0.00 0.00 +0.061 A ATOM 27 CL LIG 1 -2.684 6.326 -2.244 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 -2.284 3.707 -1.708 0.00 0.00 +0.134 A ATOM 29 N LIG 1 -2.001 2.620 -0.950 0.00 0.00 -0.218 NA ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 30 ATOM 30 O LIG 1 -5.308 -0.904 1.393 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -6.017 -2.116 1.136 0.00 0.00 +0.257 C BRANCH 31 32 ATOM 32 C LIG 1 -7.430 -1.980 1.702 0.00 0.00 +0.200 C BRANCH 32 33 ATOM 33 O LIG 1 -8.198 -3.170 1.520 0.00 0.00 -0.380 OA ATOM 34 C LIG 1 -8.795 -3.254 0.233 0.00 0.00 +0.194 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 13