REMARK Name = BDB042955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.357 1.664 -1.401 0.00 0.00 +0.280 A ATOM 2 C LIG 1 3.632 1.691 -0.197 0.00 0.00 +0.187 A ATOM 3 N LIG 1 4.002 2.529 0.797 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 5.042 3.336 0.526 0.00 0.00 +0.247 A ATOM 5 N LIG 1 5.727 3.379 -0.630 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 5.372 2.529 -1.619 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.474 0.898 -0.013 0.00 0.00 -0.310 N ATOM 8 C LIG 1 1.323 1.496 -0.743 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.192 1.579 0.287 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.936 0.518 0.111 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -1.650 1.521 -0.708 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -0.939 2.603 0.010 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.895 1.614 1.632 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.077 0.682 1.391 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -3.117 1.590 -0.554 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -3.801 0.767 -1.695 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -3.415 1.295 -3.085 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -3.533 -0.739 -1.635 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -3.704 1.274 0.853 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 -5.176 1.694 1.022 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 -6.203 0.556 0.894 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 -6.548 -0.091 2.165 0.00 0.00 -0.303 NA ATOM 23 C LIG 1 -5.460 -0.828 2.791 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 -7.806 -0.859 2.098 0.00 0.00 +0.115 C BRANCH 24 25 ATOM 25 C LIG 1 -8.074 -1.837 0.921 0.00 0.00 +0.129 C ATOM 26 C LIG 1 -7.074 -2.986 0.854 0.00 0.00 +0.039 C BRANCH 25 27 ATOM 27 O LIG 1 -9.366 -2.455 1.071 0.00 0.00 -0.379 OA ATOM 28 C LIG 1 -10.446 -1.625 0.661 0.00 0.00 +0.194 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 4.052 0.844 -2.464 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 5.179 -1.231 -1.735 0.00 0.00 +0.082 A ATOM 31 C LIG 1 4.083 -0.516 -2.242 0.00 0.00 +0.143 A ATOM 32 C LIG 1 2.944 -1.220 -2.656 0.00 0.00 +0.050 A ATOM 33 C LIG 1 2.879 -2.607 -2.518 0.00 0.00 +0.042 A ATOM 34 C LIG 1 3.969 -3.296 -2.000 0.00 0.00 +0.124 A ATOM 35 F LIG 1 3.912 -4.628 -1.887 0.00 0.00 -0.205 F ATOM 36 C LIG 1 5.125 -2.627 -1.623 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 6.836 -0.336 -0.117 0.00 0.00 -0.295 N ATOM 38 C LIG 1 6.471 -0.589 -1.449 0.00 0.00 +0.250 C ATOM 39 O LIG 1 7.182 -0.342 -2.421 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 8.174 0.265 0.086 0.00 0.00 +0.070 C ATOM 41 C LIG 1 8.331 1.076 1.374 0.00 0.00 +0.028 C ATOM 42 C LIG 1 9.283 -0.788 -0.018 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 6.516 -1.982 1.740 0.00 0.00 +0.024 C ATOM 44 C LIG 1 6.015 -0.729 1.039 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 15