REMARK Name = BDB062652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.269 0.152 -1.072 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.466 -0.614 0.058 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.987 -0.371 -0.287 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.879 1.138 -0.747 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -0.678 1.179 -1.602 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.226 2.096 -1.499 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.020 -2.023 0.432 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.761 -2.855 -0.382 0.00 0.00 +0.145 A ATOM 9 F LIG 1 1.154 -2.432 -1.591 0.00 0.00 -0.204 F ATOM 10 C LIG 1 1.144 -4.138 0.030 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 2.087 -5.141 -1.006 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 0.762 -4.619 1.277 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.002 -3.811 2.112 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.382 -2.531 1.695 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.937 -0.459 0.938 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.710 0.293 2.110 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -1.638 1.089 2.213 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -3.562 0.248 3.213 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -4.684 -0.563 3.176 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -5.741 -0.633 4.529 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -4.953 -1.321 2.044 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.091 -1.265 0.940 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 2.634 0.005 -0.491 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.541 -0.923 -0.898 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 1.543 0.847 -0.540 0.00 0.00 +0.235 C ATOM 26 O LIG 1 1.523 2.029 -0.199 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.877 -0.769 -0.102 0.00 0.00 +0.142 A ATOM 28 C LIG 1 3.928 0.272 0.005 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.300 1.490 0.580 0.00 0.00 +0.028 A ATOM 30 C LIG 1 5.598 1.675 1.061 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.525 0.631 0.984 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.171 -0.586 0.390 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 5.393 -2.909 -1.022 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.419 -1.924 -0.692 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 7.909 0.785 1.490 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.875 0.298 0.930 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.981 1.467 2.652 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.122 1.658 3.072 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.451 -1.232 -1.536 0.00 0.00 +0.091 C BRANCH 39 40 ATOM 40 N LIG 1 -2.509 -2.691 -1.373 0.00 0.00 -0.329 NA ATOM 41 H LIG 1 -2.973 -3.091 -2.191 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 -1.569 -3.079 -1.400 0.00 0.00 +0.118 HD ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 43 ATOM 43 C LIG 1 -3.121 1.693 -1.479 0.00 0.00 +0.025 C BRANCH 43 44 ATOM 44 C LIG 1 -3.324 3.238 -1.489 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -4.567 3.543 -2.351 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.128 3.991 -2.088 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -3.588 3.761 -0.065 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 4 43 TORSDOF 11