REMARK Name = BDB051228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.162 -0.281 1.517 0.00 0.00 -0.339 N ATOM 2 C LIG 1 -1.506 -1.393 0.764 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -2.861 -1.280 0.457 0.00 0.00 +0.011 A ATOM 4 C LIG 1 -3.470 -2.302 -0.305 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.720 -3.409 -0.726 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -1.370 -3.510 -0.404 0.00 0.00 +0.132 A ATOM 7 C LIG 1 -3.333 -0.052 1.017 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -0.742 -2.491 0.329 0.00 0.00 +0.072 A ATOM 9 C LIG 1 -2.279 0.509 1.737 0.00 0.00 +0.028 A ATOM 10 C LIG 1 -2.259 1.708 2.629 0.00 0.00 +0.064 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -4.697 0.460 0.895 0.00 0.00 +0.195 C ATOM 12 O LIG 1 -5.678 -0.260 1.067 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 -4.914 1.885 0.510 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -3.974 2.606 -0.242 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -4.225 3.938 -0.588 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -5.418 4.545 -0.197 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -5.722 6.183 -0.625 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -6.368 3.832 0.533 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -6.118 2.502 0.882 0.00 0.00 +0.013 A ENDBRANCH 11 13 ENDBRANCH 7 11 BRANCH 1 20 ATOM 20 C LIG 1 0.178 -0.048 2.061 0.00 0.00 +0.157 C BRANCH 20 23 ATOM 21 C LIG 1 3.299 0.133 -0.127 0.00 0.00 +0.122 A ATOM 22 C LIG 1 2.356 -0.288 0.814 0.00 0.00 +0.051 A ATOM 23 C LIG 1 1.160 0.419 1.014 0.00 0.00 -0.024 A ATOM 24 C LIG 1 0.930 1.573 0.254 0.00 0.00 +0.005 A ATOM 25 C LIG 1 1.863 1.991 -0.694 0.00 0.00 +0.004 A ATOM 26 C LIG 1 3.043 1.270 -0.888 0.00 0.00 +0.046 A BRANCH 21 27 ATOM 27 O LIG 1 4.401 -0.670 -0.219 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 5.569 -0.158 -0.878 0.00 0.00 +0.281 C BRANCH 28 30 ATOM 29 C LIG 1 6.423 0.242 -3.251 0.00 0.00 +0.008 C ATOM 30 C LIG 1 5.546 -0.610 -2.346 0.00 0.00 +0.053 C ENDBRANCH 28 30 BRANCH 28 31 ATOM 31 C LIG 1 6.768 -0.763 -0.146 0.00 0.00 +0.346 C ATOM 32 O LIG 1 6.761 -1.634 0.712 0.00 0.00 -0.247 OA BRANCH 31 33 ATOM 33 O LIG 1 7.950 -0.209 -0.519 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 8.607 -0.680 0.036 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 6 35 ATOM 35 O LIG 1 -0.540 -4.533 -0.770 0.00 0.00 -0.406 OA BRANCH 35 36 ATOM 36 C LIG 1 -1.149 -5.788 -1.034 0.00 0.00 +0.575 C ATOM 37 F LIG 1 -1.981 -6.152 -0.036 0.00 0.00 -0.133 F ATOM 38 F LIG 1 -0.181 -6.726 -1.133 0.00 0.00 -0.133 F ATOM 39 F LIG 1 -1.823 -5.767 -2.204 0.00 0.00 -0.133 F ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 11