REMARK Name = BDB028922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.959 -2.375 0.341 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.587 -1.753 1.385 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.674 -1.071 0.884 0.00 0.00 +0.091 A ATOM 4 C LIG 1 5.517 -0.349 1.813 0.00 0.00 +0.263 A ATOM 5 N LIG 1 5.065 -0.432 3.136 0.00 0.00 -0.302 N ATOM 6 C LIG 1 3.935 -1.158 3.486 0.00 0.00 +0.204 A ATOM 7 C LIG 1 5.831 0.261 4.149 0.00 0.00 +0.153 C ATOM 8 O LIG 1 6.527 0.259 1.474 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.702 -1.269 -0.522 0.00 0.00 +0.014 A ATOM 10 N LIG 1 3.168 -1.821 2.671 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.627 -2.090 -0.826 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.607 -0.753 -1.531 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.835 0.625 -1.633 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.696 1.134 -2.616 0.00 0.00 +0.080 A ATOM 15 C LIG 1 7.367 0.254 -3.478 0.00 0.00 +0.147 A ATOM 16 C LIG 1 7.128 -1.122 -3.381 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 7.914 -2.246 -4.433 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 6.250 -1.623 -2.418 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 6.840 2.611 -2.699 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.660 3.342 -1.736 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.149 3.133 -3.929 0.00 0.00 -0.325 N ATOM 22 H LIG 1 7.056 4.142 -3.982 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 6.872 2.626 -4.764 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.273 0.699 -4.409 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 8.571 1.593 -4.151 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.791 -3.229 0.459 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.320 -1.666 1.602 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.079 -1.679 2.288 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.499 -2.436 0.465 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.298 -2.546 -0.464 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -2.912 0.232 1.423 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -2.910 0.865 2.615 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -1.866 0.655 3.447 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -0.792 -0.167 3.152 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.465 -0.352 4.317 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -0.777 -0.822 1.919 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -1.850 -0.603 1.052 0.00 0.00 +0.068 A BRANCH 31 44 ATOM 38 C LIG 1 -7.471 0.923 -1.914 0.00 0.00 +0.106 C ATOM 39 N LIG 1 -6.594 0.652 -0.773 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 -5.754 -0.583 -0.920 0.00 0.00 +0.032 C ATOM 41 C LIG 1 -4.965 -0.657 -2.249 0.00 0.00 +0.029 C ATOM 42 C LIG 1 -6.694 -1.818 -0.875 0.00 0.00 +0.029 C ATOM 43 C LIG 1 -4.742 -0.788 0.261 0.00 0.00 +0.128 C ATOM 44 N LIG 1 -3.970 0.440 0.517 0.00 0.00 -0.312 N ATOM 45 C LIG 1 -4.874 1.532 0.913 0.00 0.00 +0.128 C ATOM 46 C LIG 1 -5.891 1.864 -0.234 0.00 0.00 +0.032 C ATOM 47 C LIG 1 -5.152 2.696 -1.310 0.00 0.00 +0.029 C ATOM 48 C LIG 1 -6.951 2.795 0.414 0.00 0.00 +0.029 C ENDBRANCH 31 44 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7