REMARK Name = BDB016615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.408 -1.548 -0.048 0.00 0.00 +0.136 A ATOM 2 C LIG 1 5.512 -0.160 -0.436 0.00 0.00 +0.101 A ATOM 3 C LIG 1 4.483 0.800 -0.276 0.00 0.00 +0.034 A ATOM 4 C LIG 1 3.373 0.233 0.332 0.00 0.00 +0.064 A ATOM 5 C LIG 1 3.217 -1.135 0.761 0.00 0.00 +0.100 A ATOM 6 N LIG 1 2.000 -1.295 1.312 0.00 0.00 -0.168 NA ATOM 7 N LIG 1 1.417 -0.086 1.185 0.00 0.00 -0.227 N ATOM 8 C LIG 1 0.019 0.107 1.520 0.00 0.00 +0.141 C ATOM 9 C LIG 1 -0.897 -0.494 0.433 0.00 0.00 +0.082 C ATOM 10 C LIG 1 -2.074 0.502 0.365 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -2.901 0.364 -0.891 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -4.214 0.031 -0.548 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.200 -0.173 -1.490 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.834 -0.033 -2.829 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.519 0.302 -3.197 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.019 -0.273 -4.057 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -4.350 -0.046 0.831 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -5.203 -0.260 1.327 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.538 0.505 -2.221 0.00 0.00 +0.009 A ATOM 20 N LIG 1 -1.394 1.818 0.535 0.00 0.00 -0.276 NA ATOM 21 C LIG 1 -3.148 0.224 1.476 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.982 0.246 2.687 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.375 1.601 1.598 0.00 0.00 +0.121 C ATOM 24 C LIG 1 0.843 2.545 1.493 0.00 0.00 +0.251 C ATOM 25 O LIG 1 1.800 2.143 0.506 0.00 0.00 -0.474 OA ATOM 26 C LIG 1 2.217 0.887 0.655 0.00 0.00 +0.222 A ATOM 27 C LIG 1 4.248 -2.073 0.575 0.00 0.00 +0.076 A ENDROOT BRANCH 9 28 ATOM 28 C LIG 1 -1.257 -1.966 0.579 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -1.298 -2.776 -0.570 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.011 -2.232 -1.763 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.634 -4.129 -0.496 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.685 -5.099 -1.918 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.937 -4.704 0.734 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.903 -3.920 1.886 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.567 -2.564 1.810 0.00 0.00 +0.007 A ENDBRANCH 9 28 BRANCH 1 37 ATOM 36 C LIG 1 6.493 -3.682 0.086 0.00 0.00 +0.277 C ATOM 37 O LIG 1 6.498 -2.333 -0.362 0.00 0.00 -0.494 OA ENDBRANCH 1 37 BRANCH 2 38 ATOM 38 C LIG 1 6.746 0.351 -1.065 0.00 0.00 +0.340 C ATOM 39 O LIG 1 6.807 0.989 -2.100 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 7.825 0.139 -0.292 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 8.563 0.530 -0.801 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 2 38 BRANCH 20 42 ATOM 42 C LIG 1 -2.255 2.973 0.820 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -2.850 3.530 -0.439 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.804 5.015 -0.715 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -1.968 4.076 -1.536 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 20 42 TORSDOF 6