REMARK Name = BDB043158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.293 -1.617 -2.236 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.199 -1.327 -1.976 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.483 -1.073 -0.649 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.686 -0.954 -0.030 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.067 -1.425 -2.837 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.810 -0.676 -0.147 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.081 0.788 -0.573 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.459 1.368 -0.206 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.413 2.218 1.071 0.00 0.00 +0.003 C ATOM 10 C LIG 1 5.817 2.637 1.515 0.00 0.00 +0.000 C ATOM 11 C LIG 1 6.801 2.788 0.355 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.105 3.219 -0.928 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.010 2.237 -1.359 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.834 -0.936 1.386 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 1.939 -2.020 1.714 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 1.902 -2.599 0.928 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.188 -1.248 2.044 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 4.849 -2.579 1.662 0.00 0.00 +0.080 C BRANCH 18 19 ATOM 19 S LIG 1 5.960 -2.492 0.217 0.00 0.00 -0.086 S BRANCH 19 20 ATOM 20 C LIG 1 7.352 -1.609 0.882 0.00 0.00 +0.188 A ATOM 21 N LIG 1 8.305 -1.259 0.003 0.00 0.00 -0.230 NA ATOM 22 C LIG 1 9.357 -0.579 0.492 0.00 0.00 +0.115 A ATOM 23 C LIG 1 9.488 -0.236 1.815 0.00 0.00 +0.039 A ATOM 24 C LIG 1 8.460 -0.639 2.632 0.00 0.00 +0.115 A ATOM 25 N LIG 1 7.387 -1.323 2.195 0.00 0.00 -0.230 NA ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 N LIG 1 -1.139 -1.083 -1.153 0.00 0.00 -0.300 N ATOM 27 H LIG 1 -1.171 -0.067 -1.126 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -2.311 -1.732 -0.808 0.00 0.00 +0.255 C ATOM 29 O LIG 1 -2.601 -2.848 -1.233 0.00 0.00 -0.272 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.185 -0.960 0.192 0.00 0.00 +0.267 C BRANCH 30 31 ATOM 31 O LIG 1 -4.577 -1.185 -0.055 0.00 0.00 -0.437 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.048 -0.598 -1.187 0.00 0.00 +0.404 C ATOM 33 N LIG 1 -6.400 -0.815 -1.374 0.00 0.00 -0.267 N ATOM 34 C LIG 1 -7.261 -1.433 -0.372 0.00 0.00 +0.112 C ATOM 35 C LIG 1 -8.047 -0.350 0.366 0.00 0.00 +0.037 C ATOM 36 C LIG 1 -8.818 0.564 -0.604 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -7.898 1.078 -1.726 0.00 0.00 +0.037 C ATOM 38 C LIG 1 -7.112 -0.053 -2.391 0.00 0.00 +0.112 C ATOM 39 O LIG 1 -4.345 0.073 -1.936 0.00 0.00 -0.226 OA BRANCH 36 40 ATOM 40 N LIG 1 -9.967 -0.147 -1.174 0.00 0.00 -0.327 NA ATOM 41 H LIG 1 -10.505 0.488 -1.764 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 -10.599 -0.436 -0.426 0.00 0.00 +0.118 HD ENDBRANCH 36 40 ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 43 ATOM 43 C LIG 1 -2.837 -1.466 1.599 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -3.292 -0.507 2.675 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -4.615 -0.537 3.140 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -5.041 0.363 4.117 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -4.151 1.298 4.641 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -2.834 1.338 4.184 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -2.406 0.441 3.204 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 30 43 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 50 ATOM 50 C LIG 1 -0.748 -1.097 -3.608 0.00 0.00 +0.100 C BRANCH 50 52 ATOM 51 C LIG 1 -2.033 0.943 -4.966 0.00 0.00 +0.084 C ATOM 52 S LIG 1 -0.807 0.743 -3.652 0.00 0.00 -0.162 S ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 19