REMARK Name = BDB025114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.620 -0.445 0.180 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.621 0.471 -0.198 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.030 1.778 -0.753 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.263 1.684 -2.267 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.060 2.892 -0.372 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.668 2.576 -0.869 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.255 1.186 -0.477 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.875 0.868 -0.452 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.193 1.679 -0.737 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -1.268 0.948 -0.534 0.00 0.00 +0.123 A ATOM 11 N LIG 1 -0.931 -0.345 -0.194 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.445 -0.405 -0.103 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.346 -1.413 0.232 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.712 -1.096 0.193 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.200 0.176 -0.153 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.459 -1.535 0.715 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.872 -1.432 0.039 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.696 -2.615 -0.933 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.312 -3.919 -0.406 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.483 -3.656 0.543 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.055 -2.854 1.774 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.902 -1.885 1.504 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.759 -4.770 -1.571 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.844 -4.736 -2.124 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.787 -5.595 -2.004 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.190 -6.073 -2.760 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 10 27 ATOM 27 C LIG 1 -2.725 1.548 -0.702 0.00 0.00 +0.072 C ATOM 28 C LIG 1 -2.898 2.589 -1.799 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -3.470 1.219 -1.985 0.00 0.00 +0.022 C BRANCH 27 30 ATOM 30 C LIG 1 -3.466 1.780 0.606 0.00 0.00 +0.073 A ATOM 31 N LIG 1 -3.084 2.806 1.414 0.00 0.00 -0.253 NA ATOM 32 C LIG 1 -3.743 2.969 2.589 0.00 0.00 +0.057 A ATOM 33 C LIG 1 -3.311 4.088 3.482 0.00 0.00 +0.067 C ATOM 34 C LIG 1 -4.780 2.126 2.958 0.00 0.00 +0.133 A ATOM 35 N LIG 1 -5.199 1.105 2.182 0.00 0.00 -0.260 NA ATOM 36 C LIG 1 -4.526 0.964 1.013 0.00 0.00 +0.135 A ENDBRANCH 27 30 ENDBRANCH 10 27 BRANCH 1 38 ATOM 37 C LIG 1 7.937 -0.875 0.251 0.00 0.00 +0.282 C ATOM 38 O LIG 1 6.879 0.014 -0.111 0.00 0.00 -0.453 OA ENDBRANCH 1 38 TORSDOF 6