REMARK Name = BDB050171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.261 1.107 -0.885 0.00 0.00 +0.193 A ATOM 2 N LIG 1 -2.457 0.263 -0.166 0.00 0.00 -0.316 N ATOM 3 C LIG 1 -1.128 0.533 0.349 0.00 0.00 +0.128 C ATOM 4 C LIG 1 -0.422 -0.730 0.882 0.00 0.00 +0.014 C ATOM 5 C LIG 1 -1.408 -1.580 1.708 0.00 0.00 +0.012 C ATOM 6 C LIG 1 -2.604 -2.018 0.859 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -3.172 -0.879 0.099 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -4.396 -0.664 -0.494 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -4.437 0.569 -1.095 0.00 0.00 -0.223 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.862 2.322 -1.298 0.00 0.00 -0.329 N ATOM 11 H LIG 1 -1.903 2.437 -1.602 0.00 0.00 +0.145 HD ATOM 12 H LIG 1 -3.509 2.744 -1.960 0.00 0.00 +0.145 HD ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 0.813 -0.377 1.730 0.00 0.00 +0.041 C BRANCH 13 14 ATOM 14 C LIG 1 1.883 0.352 0.951 0.00 0.00 -0.036 A ATOM 15 C LIG 1 2.742 -0.286 0.025 0.00 0.00 +0.023 A ATOM 16 C LIG 1 3.687 0.474 -0.657 0.00 0.00 +0.135 A ATOM 17 O LIG 1 4.411 -0.312 -1.501 0.00 0.00 -0.463 OA ATOM 18 C LIG 1 3.941 -1.578 -1.365 0.00 0.00 +0.196 A ATOM 19 C LIG 1 3.859 1.845 -0.493 0.00 0.00 +0.047 A ATOM 20 C LIG 1 3.015 2.471 0.424 0.00 0.00 +0.004 A ATOM 21 C LIG 1 2.920 -1.618 -0.444 0.00 0.00 +0.050 A ATOM 22 C LIG 1 2.051 1.745 1.130 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 3