REMARK Name = BDB020028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.219 0.062 -0.740 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.446 -1.320 -0.724 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.513 -1.860 0.010 0.00 0.00 -0.014 A ATOM 4 C LIG 1 -2.360 -0.988 0.714 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.162 0.402 0.691 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.081 0.916 -0.040 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.746 -3.311 0.033 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -2.435 -3.921 -1.032 0.00 0.00 +0.134 A ATOM 9 F LIG 1 -2.871 -3.177 -2.061 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -2.688 -5.287 -1.059 0.00 0.00 +0.077 A ATOM 11 C LIG 1 -2.248 -6.068 -0.005 0.00 0.00 +0.126 A ATOM 12 F LIG 1 -2.486 -7.385 -0.014 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -1.561 -5.506 1.067 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -1.296 -4.126 1.099 0.00 0.00 -0.037 A ATOM 15 C LIG 1 -0.553 -3.551 2.276 0.00 0.00 +0.044 C ENDBRANCH 3 7 BRANCH 1 18 ATOM 16 N LIG 1 2.031 -0.129 -1.656 0.00 0.00 -0.307 N ATOM 17 H LIG 1 2.123 -0.960 -1.090 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 0.912 0.662 -1.502 0.00 0.00 +0.244 C ATOM 19 O LIG 1 0.832 1.811 -1.920 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 3.246 0.398 -2.237 0.00 0.00 +0.139 C BRANCH 20 27 ATOM 21 C LIG 1 7.257 -0.657 0.634 0.00 0.00 +0.045 C ATOM 22 C LIG 1 6.156 0.293 0.251 0.00 0.00 -0.032 A ATOM 23 C LIG 1 5.995 1.534 0.886 0.00 0.00 +0.044 A ATOM 24 CL LIG 1 7.054 2.045 2.153 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 4.963 2.396 0.510 0.00 0.00 +0.020 A ATOM 26 C LIG 1 4.079 2.030 -0.505 0.00 0.00 +0.006 A ATOM 27 C LIG 1 4.222 0.799 -1.159 0.00 0.00 -0.030 A ATOM 28 C LIG 1 5.258 -0.064 -0.770 0.00 0.00 +0.010 A ENDBRANCH 20 27 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 5 29 ATOM 29 C LIG 1 -3.088 1.319 1.463 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 N LIG 1 -3.690 2.323 0.612 0.00 0.00 -0.313 N ATOM 31 C LIG 1 -3.358 3.684 0.589 0.00 0.00 +0.204 A ATOM 32 N LIG 1 -2.485 4.335 1.269 0.00 0.00 -0.268 NA ATOM 33 H LIG 1 -1.990 3.707 1.899 0.00 0.00 +0.190 HD ATOM 34 N LIG 1 -4.204 4.225 -0.385 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -4.085 5.580 -0.862 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -4.967 3.222 -0.961 0.00 0.00 +0.106 A ATOM 37 C LIG 1 -4.666 2.069 -0.348 0.00 0.00 +0.107 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 6