REMARK Name = BDB004512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.275 0.297 -1.631 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.876 -0.722 -1.481 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.088 0.163 -1.111 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.263 -0.582 -0.506 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.401 -0.373 -1.290 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.630 -0.930 -1.005 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.707 -1.751 0.118 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.576 -2.003 0.909 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.210 -2.480 0.533 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.094 0.427 -2.376 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.736 0.701 -3.106 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.341 -1.423 0.594 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.754 0.777 -2.385 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.217 1.467 -3.239 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.436 1.311 -0.266 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.315 2.593 -0.182 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -1.862 3.545 0.921 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -1.991 2.906 2.303 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.906 1.381 2.268 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -0.961 0.904 1.167 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.180 1.603 -1.033 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.441 2.197 -1.833 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.076 -1.710 -2.621 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.437 -3.036 -2.321 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.586 -3.398 -1.036 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -1.649 -3.980 -3.327 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -2.103 -5.594 -2.934 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -1.502 -3.618 -4.662 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -1.146 -2.309 -4.984 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.936 -1.364 -3.974 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.882 -1.356 -0.817 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.560 -0.178 -0.922 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.343 0.867 -0.473 0.00 0.00 -0.313 N ATOM 34 H LIG 1 1.846 1.755 -0.411 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.518 0.645 0.343 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 C LIG 1 3.159 0.338 1.812 0.00 0.00 +0.103 C BRANCH 36 37 ATOM 37 N LIG 1 4.266 0.055 2.733 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 5.053 -1.141 2.380 0.00 0.00 +0.112 C ATOM 39 C LIG 1 6.464 -0.814 1.862 0.00 0.00 +0.175 C ATOM 40 O LIG 1 7.246 -0.036 2.780 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 6.452 0.783 3.650 0.00 0.00 +0.175 C ATOM 42 C LIG 1 5.126 1.218 3.006 0.00 0.00 +0.112 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 5