REMARK Name = BDB037594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.572 -2.130 0.878 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.331 -1.338 0.000 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.804 -0.282 -0.722 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.879 0.303 -1.425 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.013 -0.371 -1.186 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.637 0.097 -0.661 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.089 -0.231 0.782 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.657 -1.399 -0.377 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.755 -1.702 1.133 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.599 -2.419 1.682 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.846 1.470 -2.312 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -1.674 2.701 -1.698 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -1.694 2.985 -0.292 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -1.956 4.458 -0.121 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -2.118 5.050 -1.499 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -2.930 3.445 0.419 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -1.677 3.942 -2.486 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.962 1.364 -3.533 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -0.336 4.226 -3.038 0.00 0.00 +0.085 C ATOM 20 N LIG 1 0.716 4.471 -3.464 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.727 -2.303 0.042 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.755 -2.598 -1.070 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -6.002 -1.750 -0.882 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -6.658 -2.031 0.357 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.800 -2.357 1.448 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.407 -1.768 1.311 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.496 0.053 1.053 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.111 -0.749 1.133 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.952 1.344 1.164 0.00 0.00 +0.245 C ATOM 30 O LIG 1 2.220 2.317 1.010 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 4.399 1.524 1.453 0.00 0.00 +0.040 A ATOM 32 C LIG 1 5.143 0.567 2.155 0.00 0.00 +0.059 A ATOM 33 C LIG 1 6.501 0.788 2.386 0.00 0.00 +0.131 A ATOM 34 C LIG 1 7.113 1.972 1.974 0.00 0.00 +0.046 A ATOM 35 C LIG 1 6.370 2.931 1.289 0.00 0.00 +0.004 A ATOM 36 C LIG 1 5.017 2.709 1.028 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 O LIG 1 7.234 -0.112 3.107 0.00 0.00 -0.406 OA BRANCH 37 38 ATOM 38 C LIG 1 7.672 -1.191 2.286 0.00 0.00 +0.575 C ATOM 39 F LIG 1 8.416 -0.746 1.251 0.00 0.00 -0.133 F ATOM 40 F LIG 1 6.622 -1.899 1.814 0.00 0.00 -0.133 F ATOM 41 F LIG 1 8.437 -2.018 3.031 0.00 0.00 -0.133 F ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 42 ATOM 42 C LIG 1 1.561 -0.518 -1.702 0.00 0.00 -0.001 C ATOM 43 C LIG 1 1.441 -1.942 -2.192 0.00 0.00 +0.004 C ATOM 44 C LIG 1 1.120 -0.801 -3.119 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 -0.733 -4.549 0.393 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.939 -3.437 1.410 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9