REMARK Name = BDB028988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.582 -0.710 1.798 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.003 -1.504 0.767 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.082 -0.897 0.170 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.700 -1.565 -0.953 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.107 -2.799 -1.269 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.970 -3.287 -0.586 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -3.686 -3.527 -2.391 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -4.641 -1.078 -1.572 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.336 0.319 0.863 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.412 -2.664 0.422 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -2.391 0.398 1.875 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.335 1.350 0.645 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.104 1.830 1.715 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.074 2.832 1.527 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.267 3.353 0.241 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.495 2.874 -0.827 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.718 3.518 -2.415 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.535 1.883 -0.630 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.829 3.268 2.740 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.580 2.810 3.849 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.810 4.200 2.583 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.317 4.518 3.396 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.005 4.607 1.674 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.203 4.334 0.009 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.176 4.536 -0.948 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -1.369 -4.627 -1.055 0.00 0.00 +0.451 C ATOM 27 F LIG 1 -2.208 -5.671 -0.807 0.00 0.00 -0.163 F ATOM 28 F LIG 1 -1.129 -4.640 -2.397 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -0.188 -4.933 -0.455 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 -0.427 -0.969 2.645 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.950 0.039 0.870 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.081 0.500 0.612 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.919 -0.836 1.942 0.00 0.00 +0.237 C ATOM 34 O LIG 1 1.897 -1.431 2.393 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 C LIG 1 4.363 0.184 -0.695 0.00 0.00 +0.123 A ATOM 36 N LIG 1 4.118 1.056 -1.701 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 2.877 1.570 -1.847 0.00 0.00 +0.134 A ATOM 38 C LIG 1 1.817 1.258 -1.022 0.00 0.00 +0.080 A ATOM 39 CL LIG 1 0.269 1.968 -1.307 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 2.041 0.361 0.022 0.00 0.00 +0.057 A ATOM 41 C LIG 1 3.324 -0.178 0.170 0.00 0.00 +0.068 A BRANCH 35 44 ATOM 42 C LIG 1 7.093 1.682 -0.550 0.00 0.00 +0.030 C ATOM 43 C LIG 1 6.720 0.399 -1.305 0.00 0.00 +0.097 C ATOM 44 N LIG 1 5.646 -0.349 -0.598 0.00 0.00 -0.308 N ATOM 45 C LIG 1 6.084 -1.056 0.620 0.00 0.00 +0.135 C ATOM 46 C LIG 1 7.381 -1.843 0.365 0.00 0.00 +0.179 C ATOM 47 O LIG 1 8.411 -1.028 -0.208 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 7.962 -0.504 -1.468 0.00 0.00 +0.182 C ENDBRANCH 35 44 ENDBRANCH 31 40 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 8