REMARK Name = BDB064688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.181 -2.898 1.490 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.292 -2.029 1.098 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.188 -0.659 1.123 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.109 -0.117 1.399 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -3.408 -2.820 0.593 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.990 -4.287 0.753 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.865 -4.229 1.785 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.655 -1.898 0.211 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.313 -1.046 0.654 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.157 -3.010 0.339 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.086 -3.982 -0.409 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.518 -1.746 -0.939 0.00 0.00 +0.143 C BRANCH 12 19 ATOM 13 C LIG 1 3.015 0.229 -1.550 0.00 0.00 +0.160 A ATOM 14 C LIG 1 4.106 1.061 -1.241 0.00 0.00 +0.173 A ATOM 15 F LIG 1 4.441 2.072 -2.061 0.00 0.00 -0.201 F ATOM 16 C LIG 1 4.861 0.877 -0.071 0.00 0.00 +0.029 A ATOM 17 C LIG 1 4.514 -0.159 0.799 0.00 0.00 +0.012 A ATOM 18 C LIG 1 3.433 -0.992 0.505 0.00 0.00 +0.009 A ATOM 19 C LIG 1 2.660 -0.799 -0.655 0.00 0.00 +0.014 A BRANCH 16 20 ATOM 20 C LIG 1 6.006 1.738 0.223 0.00 0.00 +0.045 A ATOM 21 C LIG 1 7.171 1.968 -0.501 0.00 0.00 +0.053 A ATOM 22 C LIG 1 7.556 1.355 -1.801 0.00 0.00 +0.067 C ATOM 23 N LIG 1 8.052 2.872 0.077 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 7.550 3.322 1.204 0.00 0.00 +0.156 A ATOM 25 S LIG 1 6.026 2.687 1.658 0.00 0.00 -0.075 S ENDBRANCH 16 20 BRANCH 13 27 ATOM 26 C LIG 1 2.730 1.113 -3.751 0.00 0.00 +0.277 C ATOM 27 O LIG 1 2.226 0.341 -2.667 0.00 0.00 -0.492 OA ENDBRANCH 13 27 ENDBRANCH 12 19 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 28 ATOM 28 O LIG 1 -4.054 -5.089 1.248 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -4.642 -5.290 0.498 0.00 0.00 +0.210 HD ENDBRANCH 6 28 BRANCH 3 30 ATOM 30 C LIG 1 -3.437 0.193 0.778 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 -4.152 0.785 2.035 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -3.229 1.677 2.890 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -5.356 1.638 1.577 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -4.693 -0.344 2.932 0.00 0.00 +0.013 C ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 N LIG 1 -2.943 1.240 -0.121 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -2.291 1.907 0.279 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -2.837 1.003 -1.472 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -3.304 0.020 -2.035 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -2.073 2.036 -2.233 0.00 0.00 +0.133 C ATOM 40 C LIG 1 -0.980 1.577 -3.190 0.00 0.00 +0.033 C ATOM 41 C LIG 1 -0.600 2.240 -1.902 0.00 0.00 +0.033 C BRANCH 39 42 ATOM 42 C LIG 1 -2.845 3.192 -2.618 0.00 0.00 +0.079 C ATOM 43 N LIG 1 -3.445 4.142 -2.912 0.00 0.00 -0.195 NA ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 30 35 ENDBRANCH 3 30 TORSDOF 11