REMARK Name = BDB035417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.244 0.756 1.227 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.567 -0.158 0.412 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.982 -1.047 -0.309 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.865 0.145 0.530 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.935 -0.494 -0.071 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.222 -0.010 0.200 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.383 1.105 1.059 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.283 1.745 1.660 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.019 1.238 1.376 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.323 1.700 1.847 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.911 -0.155 1.112 0.00 0.00 -0.028 A ATOM 12 C LIG 1 3.504 -0.188 0.964 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.648 0.818 1.439 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.224 1.888 2.130 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.607 1.965 2.298 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.432 0.964 1.786 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 5.866 -1.303 0.515 0.00 0.00 +0.102 C ATOM 18 C LIG 1 6.960 -1.879 1.462 0.00 0.00 +0.181 C ATOM 19 O LIG 1 6.216 -3.111 1.642 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 5.381 -2.777 0.510 0.00 0.00 +0.181 C BRANCH 17 23 ATOM 21 C LIG 1 4.385 -0.930 -2.339 0.00 0.00 +0.151 C ATOM 22 N LIG 1 5.776 -0.692 -2.061 0.00 0.00 -0.320 N ATOM 23 C LIG 1 6.445 -0.837 -0.876 0.00 0.00 +0.148 A ATOM 24 N LIG 1 7.702 -0.481 -1.053 0.00 0.00 -0.134 NA ATOM 25 N LIG 1 7.861 -0.118 -2.368 0.00 0.00 -0.138 NA ATOM 26 C LIG 1 6.697 -0.246 -2.959 0.00 0.00 +0.224 A ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 27 ATOM 27 C LIG 1 -2.456 2.935 2.566 0.00 0.00 +0.418 C ATOM 28 F LIG 1 -3.751 3.299 2.762 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -1.933 2.715 3.804 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -1.818 4.039 2.088 0.00 0.00 -0.166 F ENDBRANCH 8 27 BRANCH 6 31 ATOM 31 C LIG 1 -4.438 -0.657 -0.432 0.00 0.00 +0.116 C BRANCH 31 32 ATOM 32 N LIG 1 -5.013 0.238 -1.431 0.00 0.00 -0.307 NA ATOM 33 H LIG 1 -4.316 0.385 -2.162 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -6.351 -0.083 -1.950 0.00 0.00 +0.017 C ATOM 35 C LIG 1 -6.724 -1.588 -1.943 0.00 0.00 +0.022 C ATOM 36 C LIG 1 -8.089 -1.176 -1.342 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -7.424 0.130 -0.850 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -6.614 0.658 -3.255 0.00 0.00 +0.027 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 7