REMARK Name = BDB016618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.817 -0.097 -0.521 0.00 0.00 +0.139 A ATOM 2 C LIG 1 5.537 -1.491 -0.251 0.00 0.00 +0.094 A ATOM 3 C LIG 1 4.304 -1.962 0.263 0.00 0.00 +0.038 A ATOM 4 C LIG 1 3.414 -0.916 0.467 0.00 0.00 +0.065 A ATOM 5 C LIG 1 3.642 0.486 0.218 0.00 0.00 +0.100 A ATOM 6 N LIG 1 2.540 1.184 0.546 0.00 0.00 -0.168 NA ATOM 7 N LIG 1 1.658 0.245 0.942 0.00 0.00 -0.227 N ATOM 8 C LIG 1 0.274 0.575 1.209 0.00 0.00 +0.141 C ATOM 9 C LIG 1 -0.527 0.692 -0.102 0.00 0.00 +0.082 C ATOM 10 C LIG 1 -1.935 0.246 0.324 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -2.852 -0.098 -0.827 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.959 0.754 -0.810 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -4.965 0.683 -1.749 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.840 -0.292 -2.739 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.738 -1.165 -2.769 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.064 -0.435 -3.942 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.882 1.625 0.269 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -4.570 2.325 0.508 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.731 -1.074 -1.804 0.00 0.00 +0.009 A ATOM 20 N LIG 1 -1.665 -0.905 1.238 0.00 0.00 -0.276 NA ATOM 21 C LIG 1 -2.734 1.404 1.022 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.429 2.000 2.044 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.463 -0.518 2.033 0.00 0.00 +0.121 C ATOM 24 C LIG 1 0.470 -1.696 2.402 0.00 0.00 +0.251 C ATOM 25 O LIG 1 1.402 -2.054 1.373 0.00 0.00 -0.474 OA ATOM 26 C LIG 1 2.147 -1.029 0.967 0.00 0.00 +0.222 A ATOM 27 C LIG 1 4.873 0.935 -0.291 0.00 0.00 +0.077 A ENDROOT BRANCH 9 28 ATOM 28 C LIG 1 -0.433 2.010 -0.857 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.392 1.989 -2.262 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.424 0.807 -2.898 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.321 3.167 -3.007 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.279 3.115 -4.728 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.289 4.398 -2.359 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.328 4.443 -0.967 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.400 3.261 -0.222 0.00 0.00 +0.007 A ENDBRANCH 9 28 BRANCH 1 37 ATOM 36 C LIG 1 7.413 1.493 -1.349 0.00 0.00 +0.277 C ATOM 37 O LIG 1 7.081 0.149 -1.019 0.00 0.00 -0.494 OA ENDBRANCH 1 37 BRANCH 2 38 ATOM 38 C LIG 1 6.552 -2.480 -0.508 0.00 0.00 +0.103 C ATOM 39 N LIG 1 7.343 -3.308 -0.699 0.00 0.00 -0.191 NA ENDBRANCH 2 38 BRANCH 20 40 ATOM 40 C LIG 1 -2.832 -1.285 2.050 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.682 -2.659 2.630 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.557 -3.868 1.735 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.812 -3.657 2.532 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 20 40 TORSDOF 5