REMARK Name = BDB026564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.068 0.588 1.575 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.347 1.065 0.155 0.00 0.00 +0.037 C ATOM 3 C LIG 1 0.481 0.426 -0.986 0.00 0.00 +0.055 C ATOM 4 C LIG 1 0.286 1.278 -2.249 0.00 0.00 +0.024 C ATOM 5 N LIG 1 1.874 0.281 -0.526 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 1.964 -0.753 0.527 0.00 0.00 +0.086 C ATOM 7 C LIG 1 0.737 -0.795 1.451 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.052 1.603 2.166 0.00 0.00 +0.311 C ATOM 9 O LIG 1 1.101 2.802 1.941 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 1.864 1.082 3.110 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 2.417 1.846 3.379 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -1.133 0.593 2.559 0.00 0.00 +0.073 C BRANCH 12 19 ATOM 13 C LIG 1 -3.663 -1.725 1.153 0.00 0.00 +0.161 A ATOM 14 C LIG 1 -3.821 -2.674 2.161 0.00 0.00 +0.181 A ATOM 15 F LIG 1 -4.670 -3.701 1.988 0.00 0.00 -0.200 F ATOM 16 C LIG 1 -3.078 -2.556 3.327 0.00 0.00 +0.081 A ATOM 17 CL LIG 1 -3.234 -3.718 4.589 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -2.193 -1.498 3.483 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -2.084 -0.577 2.451 0.00 0.00 +0.046 A ATOM 20 N LIG 1 -2.812 -0.681 1.314 0.00 0.00 -0.234 NA BRANCH 13 21 ATOM 21 N LIG 1 -4.442 -1.854 -0.017 0.00 0.00 -0.281 N ATOM 22 H LIG 1 -4.668 -2.825 -0.207 0.00 0.00 +0.155 HD BRANCH 21 28 ATOM 23 C LIG 1 -4.350 2.011 -3.142 0.00 0.00 +0.065 C ATOM 24 C LIG 1 -4.477 0.713 -2.450 0.00 0.00 +0.035 A ATOM 25 N LIG 1 -4.909 -0.420 -3.079 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -5.190 -0.530 -4.047 0.00 0.00 +0.189 HD ATOM 27 N LIG 1 -4.957 -1.496 -2.279 0.00 0.00 -0.158 NA ATOM 28 C LIG 1 -4.529 -1.051 -1.095 0.00 0.00 +0.146 A ATOM 29 C LIG 1 -4.236 0.331 -1.149 0.00 0.00 +0.068 A ENDBRANCH 21 28 ENDBRANCH 13 21 ENDBRANCH 12 19 ENDBRANCH 1 12 BRANCH 5 30 ATOM 30 C LIG 1 2.849 0.013 -1.599 0.00 0.00 +0.122 C BRANCH 30 31 ATOM 31 C LIG 1 4.284 0.110 -1.129 0.00 0.00 +0.003 A ATOM 32 C LIG 1 5.155 -0.976 -1.263 0.00 0.00 +0.146 A ATOM 33 F LIG 1 4.702 -2.119 -1.803 0.00 0.00 -0.204 F ATOM 34 C LIG 1 6.481 -0.885 -0.838 0.00 0.00 +0.076 A ATOM 35 CL LIG 1 7.548 -2.227 -0.999 0.00 0.00 -0.081 Cl ATOM 36 C LIG 1 6.955 0.301 -0.276 0.00 0.00 +0.023 A ATOM 37 C LIG 1 6.099 1.395 -0.140 0.00 0.00 +0.002 A ATOM 38 C LIG 1 4.772 1.300 -0.565 0.00 0.00 +0.008 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8