REMARK Name = BDB016655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.818 -0.274 0.896 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.873 0.247 -0.018 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.576 0.305 0.508 0.00 0.00 +0.097 A ATOM 4 C LIG 1 2.303 -0.121 1.862 0.00 0.00 +0.063 A ATOM 5 C LIG 1 0.961 0.047 2.071 0.00 0.00 +0.221 A ATOM 6 O LIG 1 0.176 -0.156 3.129 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 -1.202 -0.356 2.801 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -1.765 0.767 1.909 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -3.067 0.366 1.357 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -3.086 0.646 -0.090 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -4.095 -0.175 -0.856 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -4.962 0.681 -1.541 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.988 0.219 -2.337 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -6.137 -1.165 -2.438 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -5.277 -2.044 -1.755 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -7.399 -1.810 -3.417 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -4.633 2.005 -1.290 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -5.113 2.813 -1.658 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -4.245 -1.548 -0.952 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -1.610 0.393 -0.488 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -3.544 2.106 -0.430 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -3.050 3.152 -0.037 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.854 1.043 0.689 0.00 0.00 +0.141 C ATOM 24 N LIG 1 0.496 0.567 0.891 0.00 0.00 -0.227 N ATOM 25 C LIG 1 3.214 -0.610 2.791 0.00 0.00 +0.016 A ATOM 26 N LIG 1 1.435 0.727 -0.064 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 4.510 -0.663 2.243 0.00 0.00 +0.014 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -1.227 0.809 -1.900 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -1.254 -0.153 -2.924 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.601 -1.415 -2.623 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.931 0.174 -4.241 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.982 -1.022 -5.479 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.568 1.478 -4.564 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.529 2.448 -3.564 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.856 2.118 -2.245 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 N LIG 1 6.585 -1.265 -0.537 0.00 0.00 -0.298 N ATOM 37 C LIG 1 6.230 -0.363 0.472 0.00 0.00 +0.247 C ATOM 38 O LIG 1 7.031 0.371 1.045 0.00 0.00 -0.270 OA BRANCH 36 40 ATOM 39 C LIG 1 5.660 -3.543 -0.092 0.00 0.00 +0.024 C ATOM 40 C LIG 1 5.716 -2.343 -1.026 0.00 0.00 +0.104 C ENDBRANCH 36 40 BRANCH 36 41 ATOM 41 C LIG 1 7.987 -1.275 -0.957 0.00 0.00 +0.104 C ATOM 42 C LIG 1 8.895 -2.071 -0.033 0.00 0.00 +0.024 C ENDBRANCH 36 41 ENDBRANCH 1 37 BRANCH 9 43 ATOM 43 C LIG 1 -4.247 0.561 2.179 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -4.654 1.979 2.430 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -5.905 2.555 1.809 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -5.876 2.249 3.277 0.00 0.00 +0.005 C ENDBRANCH 43 44 ENDBRANCH 9 43 TORSDOF 6