REMARK Name = BDB037372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.653 2.220 0.220 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.654 1.274 0.507 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -1.494 -0.094 0.392 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.579 -0.662 1.100 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.377 0.288 1.575 0.00 0.00 -0.149 NA ATOM 6 C LIG 1 -0.321 -0.707 -0.288 0.00 0.00 +0.085 C ATOM 7 C LIG 1 0.412 0.364 -1.122 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.935 1.447 1.028 0.00 0.00 -0.216 N ATOM 9 C LIG 1 0.524 1.714 -0.370 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.598 2.327 -0.361 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.514 -1.393 0.789 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.857 -2.749 0.608 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.629 -3.426 1.553 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.071 -2.753 2.683 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.809 -3.403 3.592 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.760 -1.415 2.883 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.989 -0.734 1.938 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.818 2.558 0.957 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.679 3.527 -0.043 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.570 4.601 -0.106 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.613 4.701 0.814 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.779 3.718 1.788 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.893 2.642 1.855 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 N LIG 1 -2.738 -2.014 1.332 0.00 0.00 -0.268 N ATOM 25 H LIG 1 -1.998 -2.605 0.976 0.00 0.00 +0.156 HD ATOM 26 C LIG 1 -3.809 -2.587 1.997 0.00 0.00 +0.232 C ATOM 27 O LIG 1 -4.807 -2.009 2.420 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.644 -4.070 2.254 0.00 0.00 +0.214 C BRANCH 28 29 ATOM 29 C LIG 1 -3.392 -4.804 1.016 0.00 0.00 +0.072 C ATOM 30 N LIG 1 -3.136 -5.365 0.034 0.00 0.00 -0.196 NA ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 7 31 ATOM 31 N LIG 1 1.748 -0.036 -1.571 0.00 0.00 -0.299 N ATOM 32 H LIG 1 2.489 0.637 -1.399 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 1.933 -1.073 -2.451 0.00 0.00 +0.245 C ATOM 34 O LIG 1 1.006 -1.751 -2.880 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 3.332 -1.340 -2.883 0.00 0.00 +0.037 A ATOM 36 C LIG 1 4.432 -1.025 -2.072 0.00 0.00 +0.025 A ATOM 37 C LIG 1 5.741 -1.302 -2.507 0.00 0.00 +0.056 A ATOM 38 C LIG 1 5.929 -1.899 -3.763 0.00 0.00 +0.012 A ATOM 39 C LIG 1 4.834 -2.228 -4.564 0.00 0.00 +0.001 A ATOM 40 C LIG 1 3.539 -1.955 -4.123 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 6.915 -0.951 -1.626 0.00 0.00 +0.417 C ATOM 42 F LIG 1 6.795 -1.463 -0.370 0.00 0.00 -0.166 F ATOM 43 F LIG 1 8.109 -1.400 -2.102 0.00 0.00 -0.166 F ATOM 44 F LIG 1 7.057 0.394 -1.470 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 7 31 BRANCH 1 46 ATOM 45 C LIG 1 -0.322 4.696 -0.003 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.538 3.506 0.925 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9