REMARK Name = BDB026569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.188 1.512 -0.045 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.421 0.177 -0.554 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -1.788 -0.193 0.052 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -1.680 -0.607 1.523 0.00 0.00 +0.024 C ATOM 5 N LIG 1 -2.785 0.880 -0.072 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 -2.245 2.179 -0.474 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -0.971 2.498 0.304 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.032 1.296 1.221 0.00 0.00 +0.311 C ATOM 9 O LIG 1 0.873 1.903 2.271 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 2.022 0.390 1.107 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 2.219 0.088 0.190 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 1.091 2.201 -1.116 0.00 0.00 +0.076 C BRANCH 12 20 ATOM 13 C LIG 1 3.393 -0.485 -2.273 0.00 0.00 +0.144 A ATOM 14 C LIG 1 3.333 -0.381 -3.675 0.00 0.00 +0.102 A ATOM 15 CL LIG 1 4.245 -1.478 -4.665 0.00 0.00 -0.078 Cl ATOM 16 C LIG 1 2.525 0.605 -4.242 0.00 0.00 +0.099 A ATOM 17 CL LIG 1 2.381 0.811 -5.954 0.00 0.00 -0.079 Cl ATOM 18 C LIG 1 1.801 1.452 -3.413 0.00 0.00 +0.164 A ATOM 19 F LIG 1 1.011 2.403 -3.934 0.00 0.00 -0.202 F ATOM 20 C LIG 1 1.883 1.293 -2.036 0.00 0.00 +0.081 A ATOM 21 N LIG 1 2.669 0.343 -1.463 0.00 0.00 -0.232 NA BRANCH 13 22 ATOM 22 N LIG 1 4.246 -1.447 -1.695 0.00 0.00 -0.282 N ATOM 23 H LIG 1 4.240 -2.321 -2.213 0.00 0.00 +0.155 HD BRANCH 22 29 ATOM 24 C LIG 1 5.863 -0.537 2.909 0.00 0.00 +0.065 C ATOM 25 C LIG 1 5.453 -1.092 1.601 0.00 0.00 +0.035 A ATOM 26 N LIG 1 5.509 -2.427 1.317 0.00 0.00 -0.280 N ATOM 27 H LIG 1 5.822 -3.182 1.918 0.00 0.00 +0.189 HD ATOM 28 N LIG 1 5.096 -2.730 0.076 0.00 0.00 -0.158 NA ATOM 29 C LIG 1 4.722 -1.559 -0.442 0.00 0.00 +0.146 A ATOM 30 C LIG 1 4.957 -0.500 0.462 0.00 0.00 +0.068 A ENDBRANCH 22 29 ENDBRANCH 13 22 ENDBRANCH 12 20 ENDBRANCH 1 12 BRANCH 5 31 ATOM 31 C LIG 1 -3.964 0.525 -0.873 0.00 0.00 +0.122 C BRANCH 31 32 ATOM 32 C LIG 1 -4.889 -0.438 -0.169 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -5.747 0.022 0.840 0.00 0.00 +0.146 A ATOM 34 F LIG 1 -5.762 1.330 1.143 0.00 0.00 -0.204 F ATOM 35 C LIG 1 -6.593 -0.858 1.514 0.00 0.00 +0.076 A ATOM 36 CL LIG 1 -7.651 -0.287 2.748 0.00 0.00 -0.081 Cl ATOM 37 C LIG 1 -6.596 -2.213 1.187 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -5.752 -2.685 0.181 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -4.904 -1.803 -0.494 0.00 0.00 +0.008 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 8