REMARK Name = BDB054760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.113 0.812 -1.292 0.00 0.00 +0.114 A ATOM 2 C LIG 1 -0.263 0.577 -1.129 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.923 1.527 -0.338 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -2.286 1.382 -0.106 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -3.013 0.317 -0.639 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -2.372 -0.615 -1.444 0.00 0.00 +0.046 A ATOM 7 N LIG 1 -0.300 2.579 0.204 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 1.012 2.702 -0.029 0.00 0.00 +0.223 A ATOM 9 C LIG 1 -1.005 -0.499 -1.682 0.00 0.00 +0.016 A ATOM 10 N LIG 1 1.761 1.870 -0.753 0.00 0.00 -0.228 NA ENDROOT BRANCH 1 11 ATOM 11 S LIG 1 2.163 -0.267 -2.260 0.00 0.00 -0.041 S BRANCH 11 14 ATOM 12 C LIG 1 4.349 -1.859 0.814 0.00 0.00 +0.190 A ATOM 13 S LIG 1 4.611 -0.889 -0.562 0.00 0.00 -0.024 S ATOM 14 C LIG 1 2.939 -1.035 -0.897 0.00 0.00 +0.166 A ATOM 15 N LIG 1 2.282 -1.790 -0.045 0.00 0.00 -0.133 NA ATOM 16 N LIG 1 3.107 -2.267 0.956 0.00 0.00 -0.125 NA BRANCH 12 20 ATOM 17 N LIG 1 7.215 -1.068 0.898 0.00 0.00 -0.269 N ATOM 18 H LIG 1 6.648 -0.848 0.095 0.00 0.00 +0.156 HD ATOM 19 C LIG 1 6.648 -1.881 1.833 0.00 0.00 +0.310 C ATOM 20 N LIG 1 5.331 -2.201 1.704 0.00 0.00 -0.247 N ATOM 21 H LIG 1 5.004 -2.790 2.458 0.00 0.00 +0.158 HD ATOM 22 O LIG 1 7.232 -2.355 2.807 0.00 0.00 -0.252 OA BRANCH 17 27 ATOM 23 C LIG 1 12.420 1.309 0.626 0.00 0.00 +0.044 C ATOM 24 C LIG 1 11.079 0.642 0.696 0.00 0.00 -0.050 A ATOM 25 C LIG 1 10.146 0.818 -0.328 0.00 0.00 +0.005 A ATOM 26 C LIG 1 8.879 0.233 -0.237 0.00 0.00 +0.023 A ATOM 27 C LIG 1 8.519 -0.533 0.880 0.00 0.00 +0.035 A ATOM 28 C LIG 1 9.449 -0.698 1.906 0.00 0.00 +0.023 A ATOM 29 C LIG 1 10.717 -0.112 1.816 0.00 0.00 +0.005 A ENDBRANCH 17 27 ENDBRANCH 12 20 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 5 30 ATOM 30 O LIG 1 -4.357 0.129 -0.473 0.00 0.00 -0.492 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.884 0.543 0.792 0.00 0.00 +0.230 C BRANCH 31 32 ATOM 32 C LIG 1 -6.282 -0.050 0.950 0.00 0.00 +0.056 C BRANCH 32 33 ATOM 33 C LIG 1 -7.270 0.581 -0.042 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 -8.629 0.049 0.138 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -8.800 -1.307 -0.436 0.00 0.00 +0.112 C ATOM 36 C LIG 1 -9.491 -1.312 -1.810 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -10.801 -0.727 -1.787 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -10.951 0.267 -0.762 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -9.630 0.979 -0.436 0.00 0.00 +0.112 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 9