REMARK Name = BDB017608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.843 -1.222 -0.514 0.00 0.00 -0.325 N ATOM 2 C LIG 1 1.600 -1.041 0.274 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.418 -1.802 -0.377 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.184 -1.519 -1.813 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 1.467 -1.709 -2.531 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.669 -0.925 -1.951 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.364 0.067 1.484 0.00 0.00 +0.040 A ATOM 8 C LIG 1 6.039 0.631 0.254 0.00 0.00 +0.053 A ATOM 9 C LIG 1 4.887 0.215 -0.414 0.00 0.00 +0.145 A ATOM 10 F LIG 1 4.632 0.802 -1.594 0.00 0.00 -0.204 F ATOM 11 C LIG 1 4.008 -0.750 0.122 0.00 0.00 +0.065 A ATOM 12 C LIG 1 4.365 -1.292 1.372 0.00 0.00 +0.027 A ATOM 13 C LIG 1 5.518 -0.884 2.054 0.00 0.00 +0.015 A BRANCH 7 17 ATOM 14 C LIG 1 9.153 -0.019 0.342 0.00 0.00 +0.128 C ATOM 15 N LIG 1 8.777 0.575 1.605 0.00 0.00 -0.314 N ATOM 16 H LIG 1 9.522 0.867 2.228 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.562 0.495 2.237 0.00 0.00 +0.244 C ATOM 18 O LIG 1 7.463 0.767 3.429 0.00 0.00 -0.270 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -0.359 -0.171 -2.045 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 C LIG 1 -1.773 0.001 -1.529 0.00 0.00 -0.031 A ATOM 21 C LIG 1 -2.087 1.032 -0.635 0.00 0.00 +0.031 A ATOM 22 C LIG 1 -3.398 1.185 -0.171 0.00 0.00 +0.051 A ATOM 23 C LIG 1 -4.431 0.336 -0.596 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -5.801 0.567 -0.077 0.00 0.00 +0.045 A ATOM 25 N LIG 1 -6.856 -0.208 -0.555 0.00 0.00 -0.343 N ATOM 26 H LIG 1 -6.716 -0.532 -1.507 0.00 0.00 +0.146 HD ATOM 27 C LIG 1 -8.239 0.162 -0.276 0.00 0.00 +0.102 C ATOM 28 C LIG 1 -8.353 0.646 1.164 0.00 0.00 +0.023 C ATOM 29 C LIG 1 -7.369 1.790 1.432 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -6.007 1.532 0.842 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -4.901 2.413 1.302 0.00 0.00 +0.254 A ATOM 32 O LIG 1 -5.081 3.304 2.127 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 -4.104 -0.702 -1.479 0.00 0.00 +0.012 A ATOM 34 N LIG 1 -3.670 2.199 0.752 0.00 0.00 -0.322 N ATOM 35 H LIG 1 -2.934 2.810 1.079 0.00 0.00 +0.169 HD ATOM 36 C LIG 1 -2.794 -0.863 -1.945 0.00 0.00 +0.005 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4