REMARK Name = BDB033320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.825 -0.341 0.692 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.867 -1.309 -0.403 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.487 -1.948 -0.633 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.388 -1.862 0.624 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.338 -0.645 0.678 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.418 -1.548 0.979 0.00 0.00 -0.310 N ATOM 7 C LIG 1 -1.675 -2.705 0.558 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.454 -2.070 1.886 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.543 -0.990 1.980 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.220 -1.481 2.147 0.00 0.00 +0.187 A ATOM 11 C LIG 1 -3.808 -0.285 2.571 0.00 0.00 +0.280 A ATOM 12 N LIG 1 -4.525 -0.221 3.719 0.00 0.00 -0.106 NA ATOM 13 N LIG 1 -4.710 -1.355 4.427 0.00 0.00 -0.134 NA ATOM 14 C LIG 1 -4.174 -2.497 3.956 0.00 0.00 +0.247 A ATOM 15 N LIG 1 -3.422 -2.619 2.850 0.00 0.00 -0.214 NA BRANCH 11 16 ATOM 16 O LIG 1 -3.634 0.868 1.815 0.00 0.00 -0.434 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.595 1.836 1.984 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.842 1.758 1.346 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.812 2.740 1.562 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.497 3.824 2.373 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.410 4.783 2.573 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.244 3.940 2.974 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.285 2.944 2.778 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.171 0.620 0.472 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -5.622 0.567 -0.826 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -6.901 -0.244 0.951 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -5.807 -0.727 -1.527 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -4.652 -1.160 -2.426 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.150 -0.814 -2.259 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -5.104 1.786 -1.507 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -3.584 1.798 -1.665 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -5.807 2.117 -2.823 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.992 0.555 0.746 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 6.956 0.313 -0.648 0.00 0.00 +0.102 C ATOM 35 C LIG 1 5.564 0.078 -1.264 0.00 0.00 +0.180 C ATOM 36 O LIG 1 4.769 -0.728 -0.393 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.410 -0.074 0.839 0.00 0.00 +0.132 C ATOM 38 C LIG 1 5.444 0.989 1.256 0.00 0.00 +0.034 C ATOM 39 C LIG 1 6.852 0.561 0.864 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 7.785 -0.887 -0.892 0.00 0.00 -0.189 NA ATOM 41 H LIG 1 7.433 -1.770 -0.512 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 9.456 -0.773 -0.858 0.00 0.00 +0.029 S ATOM 43 O LIG 1 9.818 0.349 -0.024 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 9.932 -2.113 -0.591 0.00 0.00 -0.158 OA BRANCH 42 46 ATOM 45 C LIG 1 11.306 -0.236 -2.799 0.00 0.00 +0.029 C ATOM 46 C LIG 1 9.814 -0.376 -2.566 0.00 0.00 +0.181 C ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11