REMARK Name = BDB051999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.487 0.412 0.213 0.00 0.00 +0.117 A ATOM 2 C LIG 1 -2.022 -0.665 0.948 0.00 0.00 +0.163 A ATOM 3 O LIG 1 -0.673 -0.476 1.127 0.00 0.00 -0.436 OA ATOM 4 C LIG 1 -0.404 0.714 0.509 0.00 0.00 +0.235 A ATOM 5 N LIG 1 -1.458 1.299 -0.025 0.00 0.00 -0.210 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.570 -1.859 1.574 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -3.825 -1.834 2.200 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -4.347 -2.986 2.800 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -3.613 -4.169 2.782 0.00 0.00 +0.041 A ATOM 10 CL LIG 1 -4.253 -5.585 3.519 0.00 0.00 -0.084 Cl ATOM 11 C LIG 1 -2.361 -4.210 2.174 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -1.842 -3.058 1.575 0.00 0.00 +0.013 A ENDBRANCH 2 6 BRANCH 1 16 ATOM 13 C LIG 1 -6.448 1.186 -1.178 0.00 0.00 +0.120 A ATOM 14 C LIG 1 -5.659 2.217 -0.670 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -4.360 1.950 -0.219 0.00 0.00 +0.014 A ATOM 16 C LIG 1 -3.837 0.651 -0.260 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -4.627 -0.375 -0.789 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -5.924 -0.107 -1.237 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 19 C LIG 1 -8.292 2.612 -1.643 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -7.727 1.307 -1.647 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 1 16 BRANCH 4 21 ATOM 21 C LIG 1 1.006 1.187 0.560 0.00 0.00 +0.324 C BRANCH 21 22 ATOM 22 O LIG 1 1.774 0.319 -0.275 0.00 0.00 -0.483 OA BRANCH 22 23 ATOM 23 C LIG 1 3.113 0.577 -0.374 0.00 0.00 +0.122 A ATOM 24 C LIG 1 3.807 -0.282 -1.234 0.00 0.00 +0.052 A ATOM 25 C LIG 1 5.187 -0.144 -1.443 0.00 0.00 -0.005 A ATOM 26 C LIG 1 5.905 -1.067 -2.382 0.00 0.00 +0.047 C ATOM 27 C LIG 1 5.868 0.856 -0.740 0.00 0.00 +0.124 A ATOM 28 C LIG 1 5.182 1.735 0.097 0.00 0.00 +0.049 A ATOM 29 C LIG 1 3.805 1.592 0.286 0.00 0.00 +0.049 A BRANCH 27 30 ATOM 30 O LIG 1 7.216 1.023 -0.918 0.00 0.00 -0.481 OA BRANCH 30 31 ATOM 31 C LIG 1 7.955 0.340 0.090 0.00 0.00 +0.349 C BRANCH 31 32 ATOM 32 C LIG 1 8.421 1.220 1.249 0.00 0.00 +0.343 C ATOM 33 O LIG 1 8.206 2.417 1.370 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 9.132 0.529 2.178 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 9.245 -0.420 1.980 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 10