REMARK Name = BDB056221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.814 -1.162 -0.342 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.532 -1.467 -0.193 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.348 -1.168 1.012 0.00 0.00 +0.176 C ATOM 4 C LIG 1 2.330 -2.331 1.349 0.00 0.00 +0.117 C ATOM 5 N LIG 1 1.729 -3.661 1.144 0.00 0.00 -0.292 NA ATOM 6 C LIG 1 1.240 -3.822 -0.265 0.00 0.00 +0.075 C ATOM 7 C LIG 1 2.188 -4.820 -0.967 0.00 0.00 +0.025 C ATOM 8 C LIG 1 2.929 -5.521 0.127 0.00 0.00 +0.009 C ATOM 9 C LIG 1 2.232 -6.188 1.283 0.00 0.00 +0.024 C ATOM 10 C LIG 1 2.688 -4.759 1.391 0.00 0.00 +0.061 C ATOM 11 C LIG 1 1.098 -2.503 -1.056 0.00 0.00 +0.127 C ATOM 12 O LIG 1 -1.493 -1.647 -1.254 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 2.205 0.118 0.935 0.00 0.00 +0.235 C ATOM 14 N LIG 1 1.917 1.004 -0.068 0.00 0.00 -0.307 N ATOM 15 H LIG 1 1.011 0.956 -0.532 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 3.071 0.348 1.779 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 2.615 2.276 -0.190 0.00 0.00 +0.110 C ATOM 18 C LIG 1 2.611 2.793 -1.608 0.00 0.00 +0.014 A ATOM 19 C LIG 1 2.461 4.163 -1.861 0.00 0.00 +0.125 A ATOM 20 C LIG 1 2.450 4.645 -3.170 0.00 0.00 +0.046 A ATOM 21 C LIG 1 2.626 3.771 -4.241 0.00 0.00 +0.004 A ATOM 22 C LIG 1 2.810 2.410 -4.005 0.00 0.00 +0.001 A ATOM 23 O LIG 1 2.296 5.106 -0.882 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 2.631 4.665 0.436 0.00 0.00 +0.231 C ATOM 25 C LIG 1 2.805 1.925 -2.695 0.00 0.00 +0.009 A ATOM 26 C LIG 1 2.020 3.314 0.759 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 3 13 BRANCH 1 27 ATOM 27 C LIG 1 -1.474 -0.178 0.657 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 -2.182 -0.940 1.801 0.00 0.00 +0.018 C ATOM 29 C LIG 1 -3.470 -1.668 1.387 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -4.021 -2.539 2.521 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -3.681 -2.013 3.912 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -3.570 -0.498 3.922 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -2.462 0.002 2.988 0.00 0.00 +0.006 C ENDBRANCH 27 28 BRANCH 27 35 ATOM 34 C LIG 1 -1.814 1.649 -0.926 0.00 0.00 +0.230 C ATOM 35 N LIG 1 -2.377 0.675 -0.119 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -3.183 0.208 -0.517 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -0.611 1.895 -0.884 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -2.800 2.355 -1.880 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -3.134 1.431 -3.047 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 40 C LIG 1 -2.240 4.683 -1.445 0.00 0.00 +0.101 C ATOM 41 N LIG 1 -2.215 3.599 -2.422 0.00 0.00 -0.309 NA ATOM 42 H LIG 1 -1.238 3.409 -2.664 0.00 0.00 +0.122 HD ENDBRANCH 38 41 ENDBRANCH 34 38 ENDBRANCH 27 35 ENDBRANCH 1 27 TORSDOF 7