REMARK Name = BDB052508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.023 3.311 -0.150 0.00 0.00 +0.299 A ATOM 2 N LIG 1 2.813 3.103 -0.768 0.00 0.00 -0.289 N ATOM 3 C LIG 1 1.958 4.113 -0.371 0.00 0.00 +0.086 A ATOM 4 C LIG 1 2.745 4.889 0.485 0.00 0.00 +0.094 A ATOM 5 C LIG 1 2.205 6.031 1.099 0.00 0.00 +0.030 A ATOM 6 C LIG 1 0.873 6.377 0.856 0.00 0.00 +0.003 A ATOM 7 C LIG 1 0.085 5.592 0.019 0.00 0.00 +0.017 A ATOM 8 C LIG 1 0.610 4.448 -0.606 0.00 0.00 +0.085 A ATOM 9 N LIG 1 4.010 4.380 0.607 0.00 0.00 -0.195 NA ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -0.279 3.635 -1.443 0.00 0.00 +0.344 C ATOM 11 O LIG 1 -0.149 3.468 -2.641 0.00 0.00 -0.245 OA BRANCH 10 12 ATOM 12 O LIG 1 -1.201 3.083 -0.629 0.00 0.00 -0.421 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.058 2.103 -1.237 0.00 0.00 +0.371 C ATOM 14 C LIG 1 -3.238 2.812 -1.893 0.00 0.00 +0.101 C BRANCH 13 15 ATOM 15 O LIG 1 -2.549 1.265 -0.182 0.00 0.00 -0.394 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.919 0.021 -0.556 0.00 0.00 +0.513 C ATOM 17 O LIG 1 -2.880 -0.432 -1.689 0.00 0.00 -0.203 OA BRANCH 16 18 ATOM 18 O LIG 1 -3.346 -0.634 0.552 0.00 0.00 -0.430 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.785 -1.987 0.357 0.00 0.00 +0.180 C ATOM 20 C LIG 1 -3.628 -2.724 1.695 0.00 0.00 +0.045 C ATOM 21 C LIG 1 -4.542 -3.944 1.838 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -4.999 -4.495 0.493 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.729 -3.444 -0.345 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -5.241 -2.015 -0.100 0.00 0.00 +0.045 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 1 25 ATOM 25 O LIG 1 5.067 2.506 -0.349 0.00 0.00 -0.464 OA BRANCH 25 27 ATOM 26 C LIG 1 7.074 3.873 -0.380 0.00 0.00 +0.048 C ATOM 27 C LIG 1 6.252 2.841 0.376 0.00 0.00 +0.229 C ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 28 ATOM 28 C LIG 1 2.587 2.046 -1.740 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 2.075 0.746 -1.157 0.00 0.00 -0.028 A ATOM 30 C LIG 1 1.223 0.674 -0.046 0.00 0.00 +0.006 A ATOM 31 C LIG 1 0.710 -0.553 0.388 0.00 0.00 +0.009 A ATOM 32 C LIG 1 1.047 -1.747 -0.264 0.00 0.00 -0.017 A ATOM 33 C LIG 1 1.896 -1.676 -1.377 0.00 0.00 +0.009 A ATOM 34 C LIG 1 2.396 -0.449 -1.819 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 0.525 -3.043 0.198 0.00 0.00 -0.007 A ATOM 36 C LIG 1 0.847 -3.620 1.452 0.00 0.00 +0.028 A ATOM 37 C LIG 1 0.246 -4.844 1.808 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -0.632 -5.505 0.948 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -0.931 -4.953 -0.289 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -0.361 -3.735 -0.657 0.00 0.00 +0.009 A BRANCH 36 41 ATOM 41 C LIG 1 1.780 -3.034 2.422 0.00 0.00 +0.180 A ATOM 42 N LIG 1 2.845 -2.219 2.135 0.00 0.00 -0.239 N ATOM 43 H LIG 1 3.169 -1.864 1.244 0.00 0.00 +0.192 HD ATOM 44 N LIG 1 3.497 -1.884 3.257 0.00 0.00 -0.046 NA ATOM 45 N LIG 1 2.850 -2.506 4.231 0.00 0.00 -0.023 NA ATOM 46 N LIG 1 1.799 -3.234 3.731 0.00 0.00 -0.108 NA ENDBRANCH 36 41 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 13