REMARK Name = BDB033524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.866 1.525 1.410 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -1.100 1.349 2.381 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -4.093 2.891 0.365 0.00 0.00 +0.076 A ATOM 4 N LIG 1 -3.712 3.954 -0.375 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -2.397 4.159 -0.497 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -1.428 3.410 0.041 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -1.815 2.366 0.790 0.00 0.00 +0.128 A ATOM 8 C LIG 1 -3.157 2.059 0.959 0.00 0.00 +0.072 A BRANCH 3 14 ATOM 9 C LIG 1 -8.071 1.234 2.977 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -7.541 1.911 1.737 0.00 0.00 -0.045 A ATOM 11 C LIG 1 -8.396 2.392 0.724 0.00 0.00 -0.025 A ATOM 12 C LIG 1 -7.811 2.985 -0.407 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.424 3.132 -0.517 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.556 2.692 0.491 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.144 2.085 1.614 0.00 0.00 +0.013 A BRANCH 11 16 ATOM 16 C LIG 1 -9.912 2.246 0.812 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -10.667 3.521 0.411 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 N LIG 1 -10.328 1.113 0.004 0.00 0.00 -0.301 N ATOM 19 H LIG 1 -9.730 0.821 -0.760 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -11.536 0.463 0.200 0.00 0.00 +0.302 C ATOM 21 O LIG 1 -12.301 0.803 1.101 0.00 0.00 -0.265 OA BRANCH 20 22 ATOM 22 C LIG 1 -11.807 -0.620 -0.730 0.00 0.00 +0.313 A ATOM 23 O LIG 1 -10.893 -0.919 -1.701 0.00 0.00 -0.328 OA ATOM 24 N LIG 1 -11.422 -1.980 -2.434 0.00 0.00 -0.060 NA ATOM 25 C LIG 1 -12.596 -2.223 -1.830 0.00 0.00 +0.178 A ATOM 26 N LIG 1 -12.872 -1.393 -0.772 0.00 0.00 -0.187 NA BRANCH 25 27 ATOM 27 C LIG 1 -13.541 -3.304 -2.293 0.00 0.00 +0.025 C ATOM 28 C LIG 1 -14.104 -2.950 -3.684 0.00 0.00 +0.019 C ATOM 29 C LIG 1 -14.724 -3.463 -1.318 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -12.809 -4.658 -2.378 0.00 0.00 +0.019 C ENDBRANCH 25 27 ENDBRANCH 20 22 ENDBRANCH 16 18 ENDBRANCH 11 16 ENDBRANCH 3 14 ENDBRANCH 1 7 BRANCH 1 31 ATOM 31 C LIG 1 0.526 1.652 1.373 0.00 0.00 +0.124 A ATOM 32 N LIG 1 1.163 1.427 2.535 0.00 0.00 -0.238 NA ATOM 33 C LIG 1 2.521 1.540 2.538 0.00 0.00 +0.136 A ATOM 34 C LIG 1 3.341 1.823 1.437 0.00 0.00 +0.048 A ATOM 35 C LIG 1 2.628 2.013 0.250 0.00 0.00 +0.028 A ATOM 36 C LIG 1 1.229 1.931 0.212 0.00 0.00 +0.045 A BRANCH 34 37 ATOM 37 N LIG 1 4.731 1.944 1.526 0.00 0.00 -0.323 N ATOM 38 C LIG 1 5.468 1.129 2.530 0.00 0.00 +0.084 C ATOM 39 C LIG 1 5.462 -0.353 2.148 0.00 0.00 +0.029 C ATOM 40 C LIG 1 6.906 1.687 2.760 0.00 0.00 +0.106 C ATOM 41 N LIG 1 7.723 2.019 1.578 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 6.914 2.852 0.672 0.00 0.00 +0.103 C ATOM 43 C LIG 1 5.509 2.311 0.323 0.00 0.00 +0.121 C BRANCH 41 44 ATOM 44 C LIG 1 8.320 0.842 0.936 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 9.527 1.215 0.054 0.00 0.00 +0.050 C BRANCH 45 46 ATOM 46 C LIG 1 10.360 0.003 -0.289 0.00 0.00 -0.046 A ATOM 47 C LIG 1 11.474 -0.328 0.485 0.00 0.00 +0.005 A ATOM 48 C LIG 1 12.237 -1.466 0.193 0.00 0.00 +0.024 A ATOM 49 C LIG 1 11.912 -2.315 -0.877 0.00 0.00 +0.038 A ATOM 50 C LIG 1 10.793 -1.965 -1.648 0.00 0.00 +0.024 A ATOM 51 C LIG 1 10.024 -0.828 -1.358 0.00 0.00 +0.005 A BRANCH 49 52 ATOM 52 N LIG 1 12.699 -3.484 -1.160 0.00 0.00 -0.255 N ATOM 53 C LIG 1 12.706 -4.124 -2.408 0.00 0.00 +0.313 C ATOM 54 O LIG 1 12.100 -3.785 -3.421 0.00 0.00 -0.252 OA ATOM 55 N LIG 1 13.553 -5.209 -2.497 0.00 0.00 -0.240 N ATOM 56 H LIG 1 13.573 -5.643 -3.409 0.00 0.00 +0.159 HD ATOM 57 C LIG 1 14.710 -5.349 -1.779 0.00 0.00 +0.222 C ATOM 58 O LIG 1 15.634 -6.059 -2.167 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 14.815 -4.516 -0.535 0.00 0.00 +0.115 C ATOM 60 C LIG 1 13.416 -4.162 -0.083 0.00 0.00 +0.124 C ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 34 37 ENDBRANCH 1 31 TORSDOF 12