REMARK Name = BDB028928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.019 -0.574 0.781 0.00 0.00 +0.014 A ATOM 2 C LIG 1 -2.728 -1.439 -0.313 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.559 -2.110 -0.019 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -0.899 -3.011 -0.785 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 -1.488 -3.236 -1.922 0.00 0.00 +0.204 A ATOM 6 N LIG 1 -2.661 -2.643 -2.364 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -3.206 -2.982 -3.660 0.00 0.00 +0.153 C ATOM 8 N LIG 1 -1.132 -1.703 1.214 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -3.365 -1.713 -1.586 0.00 0.00 +0.263 A ATOM 10 O LIG 1 -4.421 -1.198 -1.943 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -2.008 -0.770 1.711 0.00 0.00 +0.097 A ENDROOT BRANCH 1 16 ATOM 12 C LIG 1 -6.482 0.880 0.920 0.00 0.00 +0.163 A ATOM 13 C LIG 1 -6.214 2.158 1.437 0.00 0.00 +0.171 A ATOM 14 C LIG 1 -4.905 2.554 1.736 0.00 0.00 +0.082 A ATOM 15 C LIG 1 -3.861 1.643 1.508 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -4.114 0.359 1.002 0.00 0.00 -0.011 A ATOM 17 C LIG 1 -5.433 -0.017 0.719 0.00 0.00 +0.058 A BRANCH 14 18 ATOM 18 C LIG 1 -4.532 3.890 2.285 0.00 0.00 +0.245 C ATOM 19 O LIG 1 -3.371 4.174 2.559 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 -5.528 4.800 2.479 0.00 0.00 -0.325 N ATOM 21 H LIG 1 -5.298 5.705 2.862 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -6.494 4.564 2.273 0.00 0.00 +0.145 HD ENDBRANCH 14 18 BRANCH 12 24 ATOM 23 C LIG 1 -8.098 -0.558 -0.066 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -7.810 0.630 0.666 0.00 0.00 -0.491 OA ENDBRANCH 12 24 BRANCH 13 25 ATOM 25 O LIG 1 -7.285 3.001 1.633 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.066 2.482 1.346 0.00 0.00 +0.292 HD ENDBRANCH 13 25 ENDBRANCH 1 16 BRANCH 8 27 ATOM 27 C LIG 1 0.038 -2.213 1.906 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 1.313 -1.505 1.492 0.00 0.00 +0.237 C ATOM 29 N LIG 1 1.675 -1.720 0.172 0.00 0.00 -0.283 N ATOM 30 H LIG 1 1.056 -2.318 -0.381 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.959 -0.861 2.316 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 2.802 -1.200 -0.516 0.00 0.00 +0.057 A ATOM 33 C LIG 1 3.050 -1.619 -1.824 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 2.047 -2.759 -2.640 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 4.153 -1.102 -2.480 0.00 0.00 +0.134 A ATOM 36 N LIG 1 5.014 -0.214 -1.933 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 4.787 0.201 -0.669 0.00 0.00 +0.123 A ATOM 38 C LIG 1 3.681 -0.270 0.048 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 5.648 1.143 -0.081 0.00 0.00 -0.308 N ATOM 40 C LIG 1 6.605 1.792 -1.018 0.00 0.00 +0.097 C ATOM 41 C LIG 1 6.954 3.191 -0.495 0.00 0.00 +0.030 C ATOM 42 C LIG 1 7.880 0.935 -1.196 0.00 0.00 +0.182 C ATOM 43 O LIG 1 8.484 0.591 0.064 0.00 0.00 -0.376 OA ATOM 44 C LIG 1 7.554 -0.150 0.870 0.00 0.00 +0.179 C ATOM 45 C LIG 1 6.291 0.672 1.170 0.00 0.00 +0.135 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 8