REMARK Name = BDB062781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.786 -4.153 2.287 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -1.639 -3.252 1.527 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.055 -2.283 0.659 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.883 -1.415 -0.070 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.292 -0.460 -0.923 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.098 -0.324 -1.052 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.898 -1.215 -0.341 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.352 -1.514 0.056 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -4.135 -0.641 -0.716 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -4.760 -1.220 -1.289 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -5.008 0.335 -0.011 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -6.219 -0.323 0.703 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -5.846 -1.440 1.672 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -5.253 -2.575 1.028 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -6.902 0.634 1.398 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -7.094 -0.811 -0.222 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -3.878 -2.431 0.890 0.00 0.00 +0.207 A ATOM 18 C LIG 1 0.335 -2.174 0.510 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -3.014 -3.364 1.684 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -3.548 -4.166 2.451 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -5.481 1.419 -0.966 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -5.966 1.125 -2.368 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -4.677 1.875 -2.163 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 0.608 0.631 -1.952 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.103 1.268 -2.298 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.885 1.252 -1.998 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.191 2.082 -3.066 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 1.079 2.456 -4.323 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.451 2.627 -3.065 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.365 2.391 -2.104 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 4.012 1.572 -1.101 0.00 0.00 +0.220 A ATOM 32 N LIG 1 2.797 1.003 -1.035 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 4.931 1.292 -0.115 0.00 0.00 -0.297 N ATOM 34 C LIG 1 4.475 0.670 1.125 0.00 0.00 +0.139 C ATOM 35 C LIG 1 5.225 1.246 2.337 0.00 0.00 +0.132 C ATOM 36 C LIG 1 6.741 1.105 2.188 0.00 0.00 +0.034 C ATOM 37 C LIG 1 7.216 1.181 0.737 0.00 0.00 +0.021 C ATOM 38 C LIG 1 6.238 1.930 -0.167 0.00 0.00 +0.108 C BRANCH 35 39 ATOM 39 O LIG 1 4.805 0.603 3.540 0.00 0.00 -0.390 OA ATOM 40 H LIG 1 5.275 1.030 4.277 0.00 0.00 +0.210 HD ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 5