REMARK Name = BDB056635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.307 0.988 -0.232 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.438 -0.302 -0.112 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.910 -0.172 0.378 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.009 0.874 1.488 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.457 2.232 1.037 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.536 3.200 2.237 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.007 2.051 0.630 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.855 2.874 0.977 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.402 -1.116 -1.407 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.217 -2.377 -1.426 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.254 -3.136 -2.598 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.331 -2.642 -3.761 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.286 -3.576 -5.205 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.950 -1.395 -3.763 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.984 -0.634 -2.592 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.505 -1.500 0.841 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.636 -2.014 0.184 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.189 -3.233 0.578 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.569 -3.851 -0.244 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.633 -3.954 1.631 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.516 -3.453 2.296 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.956 -2.234 1.905 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.725 0.895 -0.715 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 1.239 2.182 -2.880 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.112 2.079 -1.637 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.717 0.760 0.453 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 3.983 -0.431 0.086 0.00 0.00 -0.026 S ATOM 28 O LIG 1 4.748 0.029 -1.054 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 3.376 -1.749 0.113 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 5.104 -0.293 1.513 0.00 0.00 +0.131 C ATOM 31 C LIG 1 4.761 -1.169 2.687 0.00 0.00 +0.028 C ATOM 32 C LIG 1 5.906 -1.537 1.780 0.00 0.00 +0.028 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -2.166 2.864 -0.181 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -3.654 3.010 -0.009 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -4.444 2.098 -0.194 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.043 4.238 0.392 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -3.320 4.885 0.503 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10