REMARK Name = BDB025035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.715 -0.809 0.319 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.685 -1.059 -0.607 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.993 -2.119 -1.587 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.966 -3.505 -0.921 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.102 -2.077 -2.825 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.646 -2.126 -2.417 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.354 -1.006 -1.460 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.049 -0.463 -1.406 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.071 -0.856 -2.094 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.049 -0.067 -1.694 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.575 0.883 -0.805 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.762 0.616 -0.582 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.740 1.197 0.222 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.027 0.638 0.180 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.358 -0.480 -0.604 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.871 -1.197 0.157 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.353 1.970 -0.217 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -0.815 3.361 -0.582 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -1.749 4.482 -0.111 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -2.438 4.205 1.239 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -1.710 3.130 2.049 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.564 1.801 1.299 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.900 3.822 1.056 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.358 3.302 0.050 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.661 4.087 2.140 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.182 4.491 2.887 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.371 0.017 2.418 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.330 -0.169 1.458 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.476 -0.206 -2.138 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 -3.375 -0.819 -1.087 0.00 0.00 -0.034 A ATOM 31 C LIG 1 -3.083 -2.083 -0.544 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -3.909 -2.673 0.421 0.00 0.00 +0.123 A ATOM 33 C LIG 1 -5.046 -1.996 0.849 0.00 0.00 +0.084 A ATOM 34 C LIG 1 -5.344 -0.749 0.308 0.00 0.00 +0.127 A ATOM 35 F LIG 1 -6.444 -0.105 0.723 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.529 -0.157 -0.651 0.00 0.00 +0.042 A BRANCH 32 37 ATOM 37 O LIG 1 -3.493 -3.901 0.857 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -4.311 -4.554 1.819 0.00 0.00 +0.277 C ENDBRANCH 32 37 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7