REMARK Name = BDB039109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.059 -3.690 -0.737 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.554 -2.418 -0.944 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.186 -2.081 -0.560 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.709 -0.734 -1.037 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.547 0.141 -1.767 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.070 1.379 -2.216 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.768 1.806 -1.937 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.950 0.942 -1.197 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.356 1.025 -0.739 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.640 -0.153 -0.070 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.413 -0.948 -0.066 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.949 -0.291 -2.115 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.397 -0.297 -0.757 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.484 -1.313 -1.116 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.242 -3.988 -0.859 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.941 -0.516 0.599 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.781 -0.511 2.133 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -1.500 -1.903 2.697 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -2.623 -2.902 2.364 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -3.364 -2.567 1.062 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.456 -1.867 0.060 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.635 -2.985 3.495 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.928 -2.062 4.239 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.233 -4.196 3.580 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -3.921 -4.842 2.920 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 4.573 -5.908 -0.164 0.00 0.00 +0.282 C ATOM 27 O LIG 1 4.093 -4.581 -0.381 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.220 2.192 -0.946 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -2.392 1.883 -1.884 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.627 2.861 0.383 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -2.111 4.282 0.206 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -1.191 5.326 0.034 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -1.635 6.637 -0.145 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.000 6.916 -0.154 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.922 5.886 0.018 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.481 4.574 0.198 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7