REMARK Name = BDB037771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.258 -2.320 0.176 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.618 -1.228 0.249 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.252 0.073 -0.048 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.426 0.865 0.067 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.458 0.087 0.433 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.144 0.430 -0.459 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.079 -0.565 0.274 0.00 0.00 +0.168 C ATOM 8 N LIG 1 -1.953 -1.162 0.568 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.630 -2.029 0.034 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.479 -2.899 -0.200 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.548 2.323 -0.162 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.802 2.876 -0.408 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -2.950 4.279 -0.702 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.413 4.591 -0.837 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.173 3.319 -0.582 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.598 5.238 0.251 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.108 2.188 -0.537 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.546 3.041 -0.152 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.185 1.371 -1.768 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.267 0.729 -2.733 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.867 -2.188 1.052 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.879 -2.585 -0.023 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.755 -3.734 0.467 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.801 -3.825 1.892 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.900 -2.549 2.515 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.586 -1.793 2.357 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.494 -0.455 -0.097 0.00 0.00 -0.298 N ATOM 28 H LIG 1 3.925 -1.325 -0.398 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.276 0.578 0.381 0.00 0.00 +0.265 C ATOM 30 O LIG 1 3.817 1.490 1.059 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 5.727 0.526 0.042 0.00 0.00 +0.144 A ATOM 32 N LIG 1 6.599 1.015 0.964 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 7.923 0.971 0.631 0.00 0.00 +0.162 A ATOM 34 C LIG 1 8.335 0.459 -0.595 0.00 0.00 +0.143 A ATOM 35 N LIG 1 7.471 -0.029 -1.519 0.00 0.00 -0.259 NA ATOM 36 C LIG 1 6.159 0.022 -1.176 0.00 0.00 +0.143 A BRANCH 33 37 ATOM 37 C LIG 1 8.978 1.513 1.571 0.00 0.00 +0.436 C ATOM 38 F LIG 1 8.569 1.634 2.865 0.00 0.00 -0.164 F ATOM 39 F LIG 1 9.425 2.747 1.199 0.00 0.00 -0.164 F ATOM 40 F LIG 1 10.092 0.723 1.613 0.00 0.00 -0.164 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.331 0.366 -1.971 0.00 0.00 -0.001 C ATOM 42 C LIG 1 0.904 1.514 -2.853 0.00 0.00 +0.004 C ATOM 43 C LIG 1 2.365 1.227 -2.657 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 0.092 -4.469 1.393 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.119 -3.726 0.081 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8