REMARK Name = BDB040521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.989 0.174 -0.333 0.00 0.00 +0.001 A ATOM 2 C LIG 1 2.231 -0.732 -1.105 0.00 0.00 +0.047 A ATOM 3 CL LIG 1 2.800 -2.318 -1.509 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 0.969 -0.387 -1.608 0.00 0.00 +0.025 A ATOM 5 C LIG 1 0.422 0.876 -1.371 0.00 0.00 -0.028 A ATOM 6 C LIG 1 1.163 1.791 -0.621 0.00 0.00 +0.025 A ATOM 7 C LIG 1 2.428 1.452 -0.118 0.00 0.00 +0.047 A ATOM 8 CL LIG 1 3.248 2.707 0.752 0.00 0.00 -0.083 Cl ENDROOT BRANCH 1 15 ATOM 9 O LIG 1 8.018 0.460 2.026 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 6.938 0.306 1.462 0.00 0.00 +0.219 C ATOM 11 N LIG 1 5.761 0.341 2.165 0.00 0.00 -0.256 N ATOM 12 H LIG 1 5.850 0.479 3.163 0.00 0.00 +0.157 HD ATOM 13 C LIG 1 4.504 0.006 1.720 0.00 0.00 +0.227 C ATOM 14 O LIG 1 3.588 -0.161 2.523 0.00 0.00 -0.275 OA ATOM 15 C LIG 1 4.356 -0.228 0.219 0.00 0.00 +0.108 C ATOM 16 C LIG 1 5.496 0.418 -0.577 0.00 0.00 +0.027 C ATOM 17 C LIG 1 6.836 -0.020 -0.007 0.00 0.00 +0.097 C ENDBRANCH 1 15 BRANCH 5 18 ATOM 18 C LIG 1 -0.953 1.220 -1.880 0.00 0.00 +0.139 C BRANCH 18 19 ATOM 19 N LIG 1 -1.962 0.662 -1.014 0.00 0.00 -0.310 N ATOM 20 H LIG 1 -2.159 1.123 -0.131 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -2.625 -0.519 -1.299 0.00 0.00 +0.227 C ATOM 22 O LIG 1 -2.419 -1.116 -2.360 0.00 0.00 -0.275 OA BRANCH 21 23 ATOM 23 C LIG 1 -3.575 -1.029 -0.135 0.00 0.00 +0.106 C ATOM 24 C LIG 1 -2.826 -1.504 1.166 0.00 0.00 +0.024 C ATOM 25 C LIG 1 -2.808 -2.924 0.575 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -4.043 -2.527 -0.252 0.00 0.00 +0.024 C BRANCH 23 27 ATOM 27 C LIG 1 -4.688 0.050 0.051 0.00 0.00 +0.144 A ATOM 28 N LIG 1 -5.889 -0.166 -0.517 0.00 0.00 -0.239 NA ATOM 29 C LIG 1 -6.824 0.782 -0.323 0.00 0.00 +0.114 A ATOM 30 C LIG 1 -6.608 1.922 0.412 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -5.351 2.050 0.953 0.00 0.00 +0.114 A ATOM 32 N LIG 1 -4.373 1.138 0.790 0.00 0.00 -0.239 NA ENDBRANCH 23 27 ENDBRANCH 21 23 ENDBRANCH 18 19 ENDBRANCH 5 18 TORSDOF 5