REMARK Name = BDB062007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.373 0.558 -1.246 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.556 -0.381 -2.035 0.00 0.00 +0.023 C ATOM 3 C LIG 1 2.005 -0.257 -1.580 0.00 0.00 +0.108 C ATOM 4 N LIG 1 2.162 -0.543 -0.153 0.00 0.00 -0.297 N ATOM 5 C LIG 1 3.388 -0.787 0.463 0.00 0.00 +0.249 C ATOM 6 O LIG 1 3.538 -0.956 1.670 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 0.963 -0.480 0.678 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.038 0.653 0.240 0.00 0.00 +0.023 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.601 -0.781 -0.364 0.00 0.00 +0.072 A ATOM 10 C LIG 1 4.954 -1.906 -1.101 0.00 0.00 +0.135 A ATOM 11 F LIG 1 4.178 -3.000 -1.102 0.00 0.00 -0.205 F ATOM 12 C LIG 1 6.109 -1.898 -1.874 0.00 0.00 +0.039 A ATOM 13 C LIG 1 6.924 -0.761 -1.894 0.00 0.00 +0.007 A ATOM 14 C LIG 1 6.602 0.368 -1.121 0.00 0.00 -0.041 A ATOM 15 C LIG 1 5.421 0.354 -0.361 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 7.468 1.608 -1.137 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 8.963 1.324 -1.085 0.00 0.00 +0.074 A ATOM 18 C LIG 1 9.601 0.915 0.193 0.00 0.00 +0.011 A ATOM 19 C LIG 1 10.974 0.674 0.168 0.00 0.00 +0.050 A ATOM 20 C LIG 1 11.652 0.284 1.330 0.00 0.00 +0.014 A ATOM 21 C LIG 1 10.950 0.131 2.523 0.00 0.00 +0.001 A ATOM 22 C LIG 1 9.575 0.366 2.554 0.00 0.00 +0.001 A ATOM 23 C LIG 1 11.709 0.833 -1.098 0.00 0.00 +0.272 A ATOM 24 O LIG 1 12.918 0.640 -1.169 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 10.963 1.208 -2.188 0.00 0.00 -0.242 N ATOM 26 H LIG 1 11.455 1.329 -3.068 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 8.899 0.759 1.395 0.00 0.00 +0.010 A ATOM 28 N LIG 1 9.626 1.453 -2.198 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 29 ATOM 29 C LIG 1 -1.836 0.107 -1.423 0.00 0.00 +0.124 C BRANCH 29 30 ATOM 30 C LIG 1 -2.840 1.165 -1.016 0.00 0.00 +0.308 C ATOM 31 O LIG 1 -2.564 2.248 -0.519 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -4.095 0.711 -1.284 0.00 0.00 -0.460 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.169 1.587 -0.910 0.00 0.00 +0.267 C BRANCH 33 41 ATOM 34 C LIG 1 -8.471 -2.507 -2.664 0.00 0.00 +0.020 C ATOM 35 C LIG 1 -8.638 -2.107 -1.397 0.00 0.00 +0.040 C ATOM 36 C LIG 1 -7.651 -2.100 -0.285 0.00 0.00 +0.089 C ATOM 37 C LIG 1 -8.597 -2.127 0.906 0.00 0.00 +0.189 C ATOM 38 C LIG 1 -8.030 -1.424 2.136 0.00 0.00 +0.057 C ATOM 39 C LIG 1 -7.478 0.006 1.869 0.00 0.00 -0.003 C ATOM 40 C LIG 1 -6.631 0.055 0.588 0.00 0.00 -0.038 C ATOM 41 C LIG 1 -5.707 1.196 0.454 0.00 0.00 -0.011 C ATOM 42 C LIG 1 -5.393 1.954 1.524 0.00 0.00 -0.020 C ATOM 43 C LIG 1 -5.879 1.719 2.921 0.00 0.00 +0.028 C ATOM 44 C LIG 1 -6.590 0.379 3.083 0.00 0.00 +0.015 C ATOM 45 C LIG 1 -8.653 1.007 1.750 0.00 0.00 +0.016 C ATOM 46 O LIG 1 -9.828 -1.532 0.480 0.00 0.00 -0.457 OA ATOM 47 C LIG 1 -6.734 -0.906 -0.352 0.00 0.00 -0.011 C ATOM 48 C LIG 1 -9.935 -1.622 -0.874 0.00 0.00 +0.336 C ATOM 49 O LIG 1 -10.921 -1.345 -1.530 0.00 0.00 -0.245 OA ENDBRANCH 33 41 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 8