REMARK Name = BDB039088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.444 -0.908 0.027 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -5.176 -1.361 -0.291 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -4.000 -0.527 -0.057 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -2.720 -1.060 -0.649 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -2.673 -2.293 -1.343 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.474 -2.754 -1.905 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.283 -2.034 -1.778 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.339 -0.828 -1.071 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.617 0.115 -0.737 0.00 0.00 -0.323 N ATOM 10 C LIG 1 -0.016 1.145 -0.064 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -1.296 0.864 0.095 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -3.940 -3.091 -1.527 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -1.516 -0.340 -0.521 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -4.955 -2.792 -0.428 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -7.445 -1.617 0.035 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 0.586 2.448 0.403 0.00 0.00 +0.055 C ATOM 17 C LIG 1 0.956 3.368 -0.765 0.00 0.00 +0.012 C ATOM 18 C LIG 1 1.447 4.720 -0.249 0.00 0.00 +0.015 C ATOM 19 C LIG 1 2.593 4.612 0.769 0.00 0.00 +0.098 C ATOM 20 C LIG 1 2.932 3.165 1.159 0.00 0.00 +0.015 C ATOM 21 C LIG 1 1.706 2.292 1.441 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 2.296 5.464 1.996 0.00 0.00 +0.308 C ATOM 23 O LIG 1 2.050 5.030 3.110 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 2.335 6.792 1.736 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 2.543 7.014 0.810 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 -7.752 0.927 0.668 0.00 0.00 +0.282 C ATOM 27 O LIG 1 -6.461 0.418 0.334 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 2.019 0.031 -1.125 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 C LIG 1 2.764 -1.145 -0.530 0.00 0.00 -0.027 A ATOM 30 C LIG 1 3.777 -1.763 -1.281 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.519 -2.828 -0.757 0.00 0.00 +0.046 A ATOM 32 C LIG 1 4.263 -3.292 0.533 0.00 0.00 +0.127 A ATOM 33 C LIG 1 3.279 -2.664 1.297 0.00 0.00 +0.046 A ATOM 34 C LIG 1 2.536 -1.602 0.774 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.918 -4.311 1.164 0.00 0.00 -0.434 OA BRANCH 35 36 ATOM 36 C LIG 1 5.627 -5.213 0.331 0.00 0.00 +0.541 C ATOM 37 F LIG 1 6.765 -4.618 -0.104 0.00 0.00 -0.166 F ATOM 38 F LIG 1 6.009 -6.262 1.103 0.00 0.00 -0.166 F ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8