REMARK Name = BDB054627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.150 0.315 -0.228 0.00 0.00 +0.112 A ATOM 2 C LIG 1 -1.064 0.696 0.343 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -1.252 2.099 0.111 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -0.169 2.534 -0.646 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.016 3.861 -1.075 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.019 4.769 -0.730 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.134 4.369 -0.003 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -0.876 6.412 -1.231 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -2.266 3.036 0.409 0.00 0.00 +0.012 A ATOM 10 N LIG 1 0.630 1.442 -0.867 0.00 0.00 -0.350 N ATOM 11 H LIG 1 1.475 1.469 -1.419 0.00 0.00 +0.166 HD ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -2.054 -0.234 1.136 0.00 0.00 +0.079 A ATOM 13 N LIG 1 -2.505 -1.483 0.760 0.00 0.00 -0.325 N ATOM 14 C LIG 1 -3.364 -1.926 1.731 0.00 0.00 +0.200 A ATOM 15 N LIG 1 -3.543 -1.031 2.670 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -2.726 0.024 2.325 0.00 0.00 +0.097 A BRANCH 16 17 ATOM 17 C LIG 1 -2.592 1.167 3.211 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -1.340 1.695 3.550 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -1.246 2.794 4.407 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -2.400 3.365 4.941 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.650 2.831 4.629 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -3.744 1.733 3.775 0.00 0.00 +0.010 A ENDBRANCH 16 17 BRANCH 13 23 ATOM 23 C LIG 1 -2.312 -2.165 -0.512 0.00 0.00 +0.158 C BRANCH 23 24 ATOM 24 C LIG 1 -3.606 -2.325 -1.283 0.00 0.00 -0.028 A ATOM 25 C LIG 1 -4.144 -3.601 -1.511 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -5.330 -3.750 -2.235 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -5.982 -2.626 -2.737 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -7.438 -2.812 -3.635 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -5.460 -1.352 -2.521 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -4.275 -1.202 -1.797 0.00 0.00 +0.007 A ENDBRANCH 23 24 ENDBRANCH 13 23 ENDBRANCH 2 12 BRANCH 1 32 ATOM 31 O LIG 1 0.416 -1.990 0.281 0.00 0.00 -0.269 OA ATOM 32 C LIG 1 0.874 -0.947 -0.175 0.00 0.00 +0.261 C ATOM 33 N LIG 1 2.156 -0.910 -0.682 0.00 0.00 -0.309 N ATOM 34 H LIG 1 2.657 -0.034 -0.718 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.028 -2.068 -0.585 0.00 0.00 +0.120 C BRANCH 35 36 ATOM 36 C LIG 1 4.306 -1.857 -1.415 0.00 0.00 +0.103 C BRANCH 36 37 ATOM 37 N LIG 1 4.929 -0.535 -1.167 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 5.931 -0.217 -2.215 0.00 0.00 +0.112 C ATOM 39 C LIG 1 7.231 -1.031 -2.113 0.00 0.00 +0.175 C ATOM 40 O LIG 1 7.838 -0.882 -0.824 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 6.934 -1.265 0.218 0.00 0.00 +0.175 C ATOM 42 C LIG 1 5.618 -0.468 0.146 0.00 0.00 +0.112 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 8