REMARK Name = BDB026536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.537 -1.260 0.376 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -1.376 0.026 0.563 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -2.665 0.115 -0.289 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -2.401 0.550 -1.737 0.00 0.00 +0.024 C ATOM 5 N LIG 1 -3.460 -1.121 -0.132 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 -2.701 -2.324 -0.487 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -1.494 -2.473 0.435 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.219 -1.219 -0.948 0.00 0.00 +0.311 C ATOM 9 O LIG 1 0.513 -0.222 -1.589 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 0.608 -2.430 -1.393 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 1.155 -2.214 -2.178 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 0.509 -1.427 1.517 0.00 0.00 +0.075 C BRANCH 12 15 ATOM 13 C LIG 1 3.722 0.167 0.659 0.00 0.00 +0.124 A ATOM 14 N LIG 1 2.665 -0.676 0.715 0.00 0.00 -0.235 NA ATOM 15 C LIG 1 1.626 -0.410 1.558 0.00 0.00 +0.063 A ATOM 16 C LIG 1 1.623 0.708 2.387 0.00 0.00 +0.062 A ATOM 17 CL LIG 1 0.365 1.065 3.507 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 2.702 1.582 2.313 0.00 0.00 +0.025 A ATOM 19 C LIG 1 3.755 1.313 1.438 0.00 0.00 +0.045 A BRANCH 13 20 ATOM 20 N LIG 1 4.717 -0.208 -0.235 0.00 0.00 -0.283 N ATOM 21 H LIG 1 4.378 -0.996 -0.775 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 9.311 1.702 -0.064 0.00 0.00 +0.065 C ATOM 23 C LIG 1 8.032 1.027 -0.369 0.00 0.00 +0.035 A ATOM 24 N LIG 1 7.848 0.276 -1.493 0.00 0.00 -0.280 N ATOM 25 H LIG 1 8.512 0.086 -2.237 0.00 0.00 +0.189 HD ATOM 26 N LIG 1 6.632 -0.279 -1.575 0.00 0.00 -0.158 NA ATOM 27 C LIG 1 5.984 0.160 -0.492 0.00 0.00 +0.146 A ATOM 28 C LIG 1 6.834 0.960 0.308 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 13 20 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -4.757 -1.101 -0.833 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 C LIG 1 -5.724 -0.075 -0.289 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -6.383 0.807 -1.152 0.00 0.00 +0.146 A ATOM 32 F LIG 1 -6.134 0.746 -2.470 0.00 0.00 -0.204 F ATOM 33 C LIG 1 -7.292 1.745 -0.660 0.00 0.00 +0.076 A ATOM 34 CL LIG 1 -8.094 2.833 -1.728 0.00 0.00 -0.081 Cl ATOM 35 C LIG 1 -7.562 1.806 0.707 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -6.923 0.925 1.579 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -6.013 -0.012 1.085 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 8