REMARK Name = BDB035206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.024 0.948 -1.017 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -1.267 0.113 -1.536 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -4.339 2.070 0.006 0.00 0.00 +0.076 A ATOM 4 N LIG 1 -4.116 2.490 1.268 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -2.866 2.359 1.723 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -1.826 1.862 1.043 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -2.062 1.441 -0.209 0.00 0.00 +0.128 A ATOM 8 C LIG 1 -3.325 1.535 -0.769 0.00 0.00 +0.072 A BRANCH 3 13 ATOM 9 C LIG 1 -8.367 2.645 -1.462 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -7.753 3.576 -0.621 0.00 0.00 +0.129 A ATOM 11 F LIG 1 -8.406 4.692 -0.269 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -6.460 3.385 -0.139 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -5.716 2.247 -0.491 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -6.338 1.302 -1.327 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -7.642 1.493 -1.804 0.00 0.00 +0.009 A BRANCH 9 17 ATOM 16 C LIG 1 -9.812 2.899 -3.502 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -9.773 2.888 -1.969 0.00 0.00 +0.103 C BRANCH 17 18 ATOM 18 N LIG 1 -10.678 1.894 -1.419 0.00 0.00 -0.301 N ATOM 19 H LIG 1 -10.313 1.158 -0.824 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -12.055 2.056 -1.429 0.00 0.00 +0.302 C ATOM 21 O LIG 1 -12.595 3.002 -1.999 0.00 0.00 -0.265 OA BRANCH 20 22 ATOM 22 C LIG 1 -12.765 1.021 -0.706 0.00 0.00 +0.313 A ATOM 23 O LIG 1 -14.127 1.028 -0.677 0.00 0.00 -0.328 OA ATOM 24 N LIG 1 -14.511 -0.073 0.090 0.00 0.00 -0.060 NA ATOM 25 C LIG 1 -13.343 -0.632 0.443 0.00 0.00 +0.178 A ATOM 26 N LIG 1 -12.229 0.020 -0.033 0.00 0.00 -0.187 NA BRANCH 25 27 ATOM 27 C LIG 1 -13.266 -1.859 1.319 0.00 0.00 +0.025 C ATOM 28 C LIG 1 -13.660 -1.493 2.763 0.00 0.00 +0.019 C ATOM 29 C LIG 1 -14.218 -2.957 0.802 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -11.837 -2.439 1.337 0.00 0.00 +0.019 C ENDBRANCH 25 27 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 9 17 ENDBRANCH 3 13 ENDBRANCH 1 7 BRANCH 1 31 ATOM 31 C LIG 1 0.350 0.909 -0.782 0.00 0.00 +0.124 A ATOM 32 N LIG 1 1.013 -0.085 -1.407 0.00 0.00 -0.238 NA ATOM 33 C LIG 1 2.365 -0.134 -1.257 0.00 0.00 +0.136 A ATOM 34 C LIG 1 3.140 0.751 -0.505 0.00 0.00 +0.048 A ATOM 35 C LIG 1 2.411 1.773 0.109 0.00 0.00 +0.028 A ATOM 36 C LIG 1 1.023 1.859 -0.029 0.00 0.00 +0.045 A BRANCH 34 37 ATOM 37 N LIG 1 4.527 0.704 -0.381 0.00 0.00 -0.323 N ATOM 38 C LIG 1 5.346 -0.081 -1.341 0.00 0.00 +0.084 C ATOM 39 C LIG 1 6.634 0.690 -1.662 0.00 0.00 +0.029 C ATOM 40 C LIG 1 5.656 -1.502 -0.787 0.00 0.00 +0.106 C ATOM 41 N LIG 1 6.261 -1.484 0.564 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 5.361 -0.749 1.481 0.00 0.00 +0.103 C ATOM 43 C LIG 1 5.060 0.692 1.004 0.00 0.00 +0.121 C BRANCH 41 44 ATOM 44 C LIG 1 6.542 -2.835 1.080 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 7.660 -3.598 0.341 0.00 0.00 +0.050 C BRANCH 45 46 ATOM 46 C LIG 1 8.994 -2.889 0.343 0.00 0.00 -0.046 A ATOM 47 C LIG 1 9.450 -2.225 -0.796 0.00 0.00 +0.005 A ATOM 48 C LIG 1 10.675 -1.544 -0.788 0.00 0.00 +0.024 A ATOM 49 C LIG 1 11.485 -1.499 0.354 0.00 0.00 +0.038 A ATOM 50 C LIG 1 11.021 -2.185 1.488 0.00 0.00 +0.024 A ATOM 51 C LIG 1 9.795 -2.868 1.486 0.00 0.00 +0.005 A BRANCH 49 52 ATOM 52 N LIG 1 12.734 -0.784 0.372 0.00 0.00 -0.255 N ATOM 53 C LIG 1 13.430 -0.431 -0.793 0.00 0.00 +0.313 C ATOM 54 O LIG 1 13.154 -0.744 -1.948 0.00 0.00 -0.252 OA ATOM 55 N LIG 1 14.582 0.295 -0.583 0.00 0.00 -0.240 N ATOM 56 H LIG 1 15.082 0.525 -1.430 0.00 0.00 +0.159 HD ATOM 57 C LIG 1 15.369 0.196 0.531 0.00 0.00 +0.222 C ATOM 58 O LIG 1 16.558 0.504 0.508 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 14.714 -0.397 1.744 0.00 0.00 +0.115 C ATOM 60 C LIG 1 13.219 -0.200 1.622 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