REMARK Name = BDB019899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.127 0.655 -0.638 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.222 0.309 -0.823 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.744 -0.869 -0.275 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.093 -1.730 0.447 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.446 -1.420 0.642 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.941 -0.217 0.108 0.00 0.00 +0.014 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.632 2.201 -2.581 0.00 0.00 +0.146 A ATOM 8 C LIG 1 -1.679 1.903 -1.204 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -2.283 2.839 -0.347 0.00 0.00 +0.032 A ATOM 10 C LIG 1 -2.797 4.012 -0.873 0.00 0.00 +0.111 A ATOM 11 N LIG 1 -2.753 4.323 -2.181 0.00 0.00 -0.260 NA ATOM 12 C LIG 1 -2.176 3.413 -3.001 0.00 0.00 +0.156 A BRANCH 7 14 ATOM 13 C LIG 1 -1.164 1.483 -4.806 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -1.052 1.272 -3.404 0.00 0.00 -0.493 OA ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 15 ATOM 15 C LIG 1 2.171 -1.260 -0.452 0.00 0.00 +0.244 C ATOM 16 N LIG 1 3.069 -0.233 -0.648 0.00 0.00 -0.307 N ATOM 17 H LIG 1 2.777 0.715 -0.463 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 2.494 -2.441 -0.382 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 4.494 -0.477 -0.689 0.00 0.00 +0.139 C BRANCH 19 20 ATOM 20 C LIG 1 5.123 -0.193 0.652 0.00 0.00 -0.030 A ATOM 21 C LIG 1 5.713 1.053 0.919 0.00 0.00 +0.010 A ATOM 22 C LIG 1 6.280 1.335 2.174 0.00 0.00 -0.032 A ATOM 23 C LIG 1 6.907 2.679 2.418 0.00 0.00 +0.045 C ATOM 24 C LIG 1 6.242 0.344 3.167 0.00 0.00 +0.044 A ATOM 25 CL LIG 1 6.914 0.612 4.737 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 5.650 -0.895 2.913 0.00 0.00 +0.020 A ATOM 27 C LIG 1 5.091 -1.161 1.663 0.00 0.00 +0.006 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 3 15 BRANCH 5 28 ATOM 28 C LIG 1 -2.321 -2.349 1.459 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 N LIG 1 -3.626 -2.555 0.864 0.00 0.00 -0.313 N ATOM 30 C LIG 1 -4.810 -1.909 1.239 0.00 0.00 +0.204 A ATOM 31 N LIG 1 -5.016 -1.030 2.153 0.00 0.00 -0.268 NA ATOM 32 H LIG 1 -4.146 -0.833 2.645 0.00 0.00 +0.190 HD ATOM 33 N LIG 1 -5.770 -2.417 0.359 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -7.124 -1.927 0.301 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -5.176 -3.288 -0.540 0.00 0.00 +0.106 A ATOM 36 C LIG 1 -3.876 -3.380 -0.230 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 7