REMARK Name = BDB018019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.231 -1.096 0.399 0.00 0.00 -0.268 N ATOM 2 C LIG 1 1.652 0.166 0.542 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.293 1.217 0.484 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.147 0.210 0.826 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.512 1.431 0.136 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.967 0.961 -0.095 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.740 1.772 -1.107 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.862 2.332 -0.492 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -4.759 3.132 -1.167 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.503 3.370 -2.518 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.381 2.814 -3.158 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.584 4.361 -3.421 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.916 1.961 0.843 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.629 2.236 1.503 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.487 2.004 -2.450 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.765 -0.451 -0.480 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.842 1.146 1.191 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.650 0.678 2.304 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.694 -0.996 0.355 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.136 -2.040 -0.380 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.389 -2.286 0.435 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.349 2.789 0.804 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.185 3.930 -0.001 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.169 3.791 -1.337 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -0.044 5.201 0.557 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 0.143 6.586 -0.450 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -0.063 5.361 1.940 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.225 4.244 2.758 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.367 2.970 2.196 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 31 ATOM 30 C LIG 1 4.263 -2.171 -0.565 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.652 -1.258 0.318 0.00 0.00 +0.078 A ATOM 32 C LIG 1 4.490 -0.498 1.149 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.879 -0.678 1.140 0.00 0.00 +0.017 A ATOM 34 C LIG 1 6.460 -1.626 0.293 0.00 0.00 +0.062 A ATOM 35 C LIG 1 5.647 -2.374 -0.561 0.00 0.00 +0.062 A BRANCH 30 37 ATOM 36 C LIG 1 3.373 -2.097 -2.679 0.00 0.00 +0.277 C ATOM 37 O LIG 1 3.542 -2.881 -1.495 0.00 0.00 -0.493 OA ENDBRANCH 30 37 BRANCH 34 38 ATOM 38 C LIG 1 7.923 -1.859 0.254 0.00 0.00 +0.337 C ATOM 39 O LIG 1 8.502 -2.635 -0.483 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.595 -1.110 1.146 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 9.532 -1.362 1.008 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 1 31 BRANCH 16 42 ATOM 42 C LIG 1 -2.903 -1.310 -0.782 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -3.762 -1.762 0.360 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -3.647 -3.094 1.082 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -2.640 -4.145 0.775 0.00 0.00 +0.008 C ATOM 46 C LIG 1 -4.775 -2.861 0.116 0.00 0.00 +0.008 C ENDBRANCH 42 43 ENDBRANCH 16 42 TORSDOF 7