REMARK Name = BDB054450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.805 -2.165 -1.245 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -2.265 -0.902 -1.004 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.878 -0.736 -0.906 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.016 -1.829 -1.051 0.00 0.00 -0.047 A ATOM 5 C LIG 1 -0.562 -3.094 -1.290 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.945 -3.255 -1.393 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -4.132 -2.468 -1.375 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -5.096 -1.478 -1.010 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -5.485 -0.627 -2.216 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -4.968 2.644 -1.618 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -6.171 1.795 -1.605 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -6.422 0.461 -1.846 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -7.764 0.210 -1.675 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -8.278 1.380 -1.342 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -7.354 2.392 -1.275 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -9.665 1.729 -1.046 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -10.669 0.759 -1.193 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -12.006 1.065 -0.922 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -12.355 2.344 -0.498 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -11.370 3.318 -0.341 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -10.034 3.012 -0.615 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 1.477 -1.659 -0.920 0.00 0.00 +0.039 C BRANCH 22 23 ATOM 23 C LIG 1 1.924 -1.711 0.544 0.00 0.00 +0.037 C BRANCH 23 24 ATOM 24 C LIG 1 3.437 -1.668 0.688 0.00 0.00 -0.042 C ATOM 25 C LIG 1 4.012 -0.269 0.604 0.00 0.00 +0.142 C ATOM 26 N LIG 1 5.432 -0.216 0.903 0.00 0.00 -0.263 N ATOM 27 C LIG 1 5.977 1.041 1.116 0.00 0.00 +0.403 C ATOM 28 O LIG 1 5.311 2.065 1.218 0.00 0.00 -0.226 OA ATOM 29 C LIG 1 6.246 -1.355 0.496 0.00 0.00 +0.116 C ATOM 30 C LIG 1 5.701 -2.653 1.077 0.00 0.00 +0.061 C ATOM 31 C LIG 1 4.210 -2.756 0.912 0.00 0.00 +0.039 C BRANCH 31 32 ATOM 32 C LIG 1 3.650 -4.124 0.950 0.00 0.00 +0.333 C ATOM 33 O LIG 1 2.764 -4.572 0.248 0.00 0.00 -0.245 OA BRANCH 32 34 ATOM 34 O LIG 1 4.263 -4.876 1.878 0.00 0.00 -0.477 OA ATOM 35 H LIG 1 3.800 -5.737 1.824 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 27 36 ATOM 36 O LIG 1 7.335 1.017 1.198 0.00 0.00 -0.450 OA BRANCH 36 37 ATOM 37 C LIG 1 7.944 2.295 1.430 0.00 0.00 +0.236 C BRANCH 37 38 ATOM 38 C LIG 1 9.463 2.110 1.536 0.00 0.00 +0.021 C ATOM 39 C LIG 1 9.833 1.227 2.729 0.00 0.00 +0.010 C ATOM 40 C LIG 1 10.159 3.466 1.642 0.00 0.00 +0.010 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 27 36 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 13