REMARK Name = BDB038966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.892 -3.805 -1.037 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.354 -2.672 -0.452 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.909 -2.455 -0.426 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.483 -1.091 0.053 0.00 0.00 +0.001 A ATOM 5 C LIG 1 4.420 -0.118 0.467 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.996 1.149 0.887 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.640 1.485 0.937 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.714 0.512 0.541 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.331 0.482 0.458 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.038 -0.773 -0.005 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.032 -1.515 -0.214 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.895 -0.430 0.400 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.116 -0.747 0.110 0.00 0.00 +0.094 A ATOM 14 C LIG 1 6.153 -1.929 0.508 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.066 -4.141 -0.929 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.428 -1.300 -0.267 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.124 -0.622 -1.448 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -3.525 -1.207 -1.612 0.00 0.00 +0.018 C ATOM 19 C LIG 1 -4.447 -0.896 -0.401 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -5.439 -2.066 -0.261 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -3.645 -0.687 0.907 0.00 0.00 +0.018 C ATOM 22 C LIG 1 -2.311 -1.436 0.984 0.00 0.00 +0.012 C BRANCH 19 23 ATOM 23 C LIG 1 -5.234 0.397 -0.682 0.00 0.00 +0.311 C ATOM 24 O LIG 1 -5.055 1.124 -1.648 0.00 0.00 -0.250 OA BRANCH 23 25 ATOM 25 O LIG 1 -6.144 0.717 0.267 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.191 0.106 1.024 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 10 16 BRANCH 1 28 ATOM 27 C LIG 1 5.488 -5.686 -2.374 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.971 -4.512 -1.747 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -0.566 1.582 0.821 0.00 0.00 +0.090 C ATOM 30 C LIG 1 -0.486 1.903 2.318 0.00 0.00 +0.031 C BRANCH 29 31 ATOM 31 C LIG 1 -0.379 2.812 -0.091 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 -1.495 3.822 0.046 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -2.722 3.616 -0.598 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -3.767 4.527 -0.441 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.594 5.657 0.354 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.375 5.878 0.992 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.330 4.965 0.840 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 9 29 TORSDOF 7