REMARK Name = BDB006821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.521 0.359 0.522 0.00 0.00 +0.055 C ATOM 2 C LIG 1 1.249 0.810 1.812 0.00 0.00 +0.035 C ATOM 3 C LIG 1 2.664 0.260 1.982 0.00 0.00 +0.109 C ATOM 4 N LIG 1 3.406 0.157 0.732 0.00 0.00 -0.297 N ATOM 5 C LIG 1 4.660 -0.451 0.793 0.00 0.00 +0.249 C ATOM 6 O LIG 1 5.025 -1.133 1.749 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 2.888 0.923 -0.394 0.00 0.00 +0.109 C ATOM 8 C LIG 1 1.455 0.513 -0.724 0.00 0.00 +0.035 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 5.595 -0.333 -0.336 0.00 0.00 +0.073 A ATOM 10 C LIG 1 6.114 0.907 -0.703 0.00 0.00 +0.154 A ATOM 11 F LIG 1 5.724 2.018 -0.058 0.00 0.00 -0.203 F ATOM 12 C LIG 1 7.031 0.990 -1.748 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 7.665 2.514 -2.236 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 7.444 -0.167 -2.415 0.00 0.00 +0.023 A ATOM 15 C LIG 1 6.942 -1.412 -2.029 0.00 0.00 +0.002 A ATOM 16 C LIG 1 6.022 -1.499 -0.983 0.00 0.00 +0.016 A ENDBRANCH 5 9 BRANCH 1 20 ATOM 17 C LIG 1 0.893 -3.450 0.824 0.00 0.00 +0.128 C ATOM 18 N LIG 1 1.141 -2.034 0.726 0.00 0.00 -0.318 N ATOM 19 H LIG 1 2.087 -1.731 0.529 0.00 0.00 +0.148 HD ATOM 20 C LIG 1 0.102 -1.127 0.665 0.00 0.00 +0.219 C ATOM 21 O LIG 1 -1.062 -1.498 0.757 0.00 0.00 -0.275 OA ENDBRANCH 1 20 BRANCH 1 22 ATOM 22 C LIG 1 -0.730 1.262 0.243 0.00 0.00 +0.071 C BRANCH 22 23 ATOM 23 C LIG 1 -1.909 1.290 1.188 0.00 0.00 +0.045 A ATOM 24 N LIG 1 -3.096 0.909 0.650 0.00 0.00 -0.234 NA ATOM 25 C LIG 1 -4.213 0.915 1.412 0.00 0.00 +0.160 A ATOM 26 C LIG 1 -4.156 1.336 2.743 0.00 0.00 +0.163 A ATOM 27 F LIG 1 -5.260 1.330 3.508 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -2.957 1.772 3.287 0.00 0.00 +0.043 A ATOM 29 C LIG 1 -1.816 1.764 2.492 0.00 0.00 +0.026 A BRANCH 25 30 ATOM 30 N LIG 1 -5.473 0.535 0.891 0.00 0.00 -0.281 N ATOM 31 H LIG 1 -5.984 0.016 1.594 0.00 0.00 +0.155 HD BRANCH 30 32 ATOM 32 C LIG 1 -5.840 0.393 -0.401 0.00 0.00 +0.146 A ATOM 33 N LIG 1 -5.325 1.000 -1.473 0.00 0.00 -0.158 NA ATOM 34 N LIG 1 -6.035 0.531 -2.504 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -5.785 0.847 -3.434 0.00 0.00 +0.189 HD ATOM 36 C LIG 1 -7.038 -0.322 -2.141 0.00 0.00 +0.035 A ATOM 37 C LIG 1 -7.957 -0.934 -3.123 0.00 0.00 +0.065 C ATOM 38 C LIG 1 -6.939 -0.425 -0.771 0.00 0.00 +0.068 A ENDBRANCH 30 32 ENDBRANCH 25 30 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 6