REMARK Name = BDB062768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.191 3.723 -2.989 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.033 2.716 -2.358 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.448 1.542 -1.805 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.269 0.565 -1.221 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.672 -0.628 -0.753 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.286 -0.844 -0.788 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.505 0.149 -1.357 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.739 0.778 -1.129 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -4.476 -0.212 -0.470 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -4.055 -0.479 0.418 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -5.946 -0.272 -0.443 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -6.584 0.942 0.265 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -6.116 2.282 -0.292 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -5.627 2.192 -1.637 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -7.941 0.864 0.165 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -6.304 0.905 1.601 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -4.265 1.894 -1.681 0.00 0.00 +0.207 A ATOM 18 C LIG 1 -0.063 1.324 -1.858 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -3.405 2.920 -2.361 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -3.938 3.913 -2.859 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -6.323 -1.572 0.238 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -6.103 -2.892 -0.464 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -7.501 -2.383 -0.246 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 0.232 -2.069 -0.329 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.466 -2.668 0.100 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.520 -2.370 0.188 0.00 0.00 +0.147 A ATOM 27 C LIG 1 1.863 -3.696 0.406 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 0.789 -5.010 0.133 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.131 -3.918 0.880 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.015 -2.934 1.133 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 3.626 -1.671 0.902 0.00 0.00 +0.220 A ATOM 32 N LIG 1 2.401 -1.376 0.433 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 4.514 -0.626 1.200 0.00 0.00 -0.299 N ATOM 34 C LIG 1 5.926 -1.011 1.073 0.00 0.00 +0.119 C ATOM 35 C LIG 1 6.814 0.079 1.674 0.00 0.00 +0.101 C ATOM 36 C LIG 1 6.464 1.414 1.046 0.00 0.00 +0.257 C ATOM 37 F LIG 1 7.199 2.396 1.634 0.00 0.00 -0.205 F ATOM 38 F LIG 1 6.819 1.423 -0.268 0.00 0.00 -0.205 F ATOM 39 C LIG 1 5.000 1.765 1.171 0.00 0.00 +0.095 C ATOM 40 C LIG 1 4.144 0.653 0.589 0.00 0.00 +0.114 C BRANCH 35 41 ATOM 41 C LIG 1 8.297 -0.246 1.498 0.00 0.00 +0.166 C BRANCH 41 42 ATOM 42 O LIG 1 8.643 -0.491 0.142 0.00 0.00 -0.394 OA ATOM 43 H LIG 1 8.494 0.334 -0.360 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 6