REMARK Name = BDB050565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.084 0.705 -2.523 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.023 1.402 -1.700 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.962 0.558 -1.147 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.749 -0.435 -1.086 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.023 2.613 -1.491 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.036 1.000 -0.261 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.361 -0.212 0.648 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.354 0.006 1.581 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.473 0.975 1.863 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -2.765 -1.284 0.530 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.668 -0.970 2.625 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -3.514 -0.894 3.656 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -2.944 0.164 3.927 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -3.193 -2.021 4.358 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -2.381 -1.901 4.955 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -3.220 -2.918 3.887 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -5.051 -2.381 2.140 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -6.298 -2.527 1.237 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -7.556 -1.918 1.859 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -6.099 -2.007 -0.185 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -4.280 1.429 -1.061 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -4.215 2.824 -1.699 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -4.086 3.995 -0.717 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -5.288 4.129 0.222 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -5.126 5.284 1.095 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -5.034 6.129 0.535 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -5.964 5.407 1.663 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 1.032 0.206 -1.532 0.00 0.00 -0.302 N ATOM 29 H LIG 1 0.698 -0.441 -0.829 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.276 0.782 -1.374 0.00 0.00 +0.234 C ATOM 31 O LIG 1 2.702 1.678 -2.101 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 3.098 0.229 -0.198 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 4.498 0.239 -0.612 0.00 0.00 -0.304 N ATOM 34 H LIG 1 4.847 1.127 -0.958 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 5.100 -0.904 -1.087 0.00 0.00 +0.214 C ATOM 36 O LIG 1 4.579 -2.014 -1.025 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 6.473 -0.677 -1.693 0.00 0.00 +0.098 C BRANCH 37 38 ATOM 38 C LIG 1 6.494 -0.662 -3.228 0.00 0.00 -0.008 C ATOM 39 C LIG 1 6.163 -2.031 -3.832 0.00 0.00 +0.008 C ATOM 40 C LIG 1 5.587 0.418 -3.816 0.00 0.00 +0.008 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 41 ATOM 41 C LIG 1 2.845 1.117 1.029 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 3.593 0.760 2.299 0.00 0.00 -0.045 A ATOM 43 C LIG 1 3.997 -0.549 2.601 0.00 0.00 +0.012 A ATOM 44 C LIG 1 4.676 -0.849 3.797 0.00 0.00 -0.018 A ATOM 45 C LIG 1 4.951 0.187 4.717 0.00 0.00 -0.018 A ATOM 46 C LIG 1 5.637 -0.113 5.907 0.00 0.00 +0.008 A ATOM 47 C LIG 1 6.044 -1.420 6.189 0.00 0.00 +0.001 A ATOM 48 C LIG 1 5.772 -2.441 5.283 0.00 0.00 +0.001 A ATOM 49 C LIG 1 4.519 1.487 4.430 0.00 0.00 +0.009 A ATOM 50 C LIG 1 5.092 -2.158 4.095 0.00 0.00 +0.008 A ATOM 51 C LIG 1 3.844 1.768 3.239 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 32 41 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 52 ATOM 52 C LIG 1 -0.425 -0.402 -3.482 0.00 0.00 +0.015 C ATOM 53 C LIG 1 -1.555 0.140 -4.375 0.00 0.00 +0.010 C BRANCH 52 55 ATOM 54 C LIG 1 1.706 -1.863 -3.730 0.00 0.00 +0.004 C ATOM 55 C LIG 1 0.681 -0.965 -4.408 0.00 0.00 +0.002 C ENDBRANCH 52 55 ENDBRANCH 1 52 TORSDOF 21