REMARK Name = BDB033889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.249 2.184 0.034 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.168 2.982 -1.222 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.903 2.220 -2.337 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.625 3.039 -3.588 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.819 3.470 -3.410 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.950 3.780 -1.921 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -0.762 1.104 0.496 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -2.066 1.526 0.585 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -2.327 2.485 0.374 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -0.420 -0.030 0.830 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.153 0.637 0.988 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -4.393 1.149 0.230 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -5.309 0.266 -0.261 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -6.065 0.723 -0.760 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -4.589 2.357 0.064 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.127 -1.159 -0.510 0.00 0.00 +0.110 C ATOM 17 C LIG 1 -6.467 -1.814 -0.724 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -6.850 -2.270 -1.990 0.00 0.00 +0.125 A ATOM 19 C LIG 1 -8.079 -2.906 -2.170 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -8.950 -3.068 -1.094 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -8.593 -2.593 0.166 0.00 0.00 +0.001 A ATOM 22 O LIG 1 -6.062 -2.167 -3.105 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 -4.994 -1.224 -2.995 0.00 0.00 +0.231 C ATOM 24 C LIG 1 -7.357 -1.969 0.351 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -4.210 -1.414 -1.709 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 -3.356 0.704 2.508 0.00 0.00 +0.032 C BRANCH 26 27 ATOM 27 C LIG 1 -4.322 -0.360 3.033 0.00 0.00 +0.003 C BRANCH 27 28 ATOM 28 C LIG 1 -4.367 -0.484 4.562 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 C LIG 1 -4.976 0.710 5.300 0.00 0.00 +0.077 C BRANCH 29 30 ATOM 30 N LIG 1 -4.068 1.846 5.363 0.00 0.00 -0.330 NA ATOM 31 H LIG 1 -3.230 1.589 5.883 0.00 0.00 +0.118 HD ATOM 32 H LIG 1 -4.506 2.602 5.889 0.00 0.00 +0.118 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 34 ATOM 33 C LIG 1 2.149 0.791 -0.866 0.00 0.00 +0.234 C ATOM 34 N LIG 1 1.606 1.627 0.089 0.00 0.00 -0.302 N ATOM 35 H LIG 1 1.912 1.432 1.035 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 1.590 0.526 -1.926 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 3.494 0.137 -0.459 0.00 0.00 +0.165 C BRANCH 37 39 ATOM 38 C LIG 1 4.556 -0.222 -2.696 0.00 0.00 +0.213 C ATOM 39 N LIG 1 3.962 -0.724 -1.556 0.00 0.00 -0.304 N ATOM 40 H LIG 1 3.420 -1.568 -1.688 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 4.918 0.940 -2.826 0.00 0.00 -0.276 OA BRANCH 38 43 ATOM 42 C LIG 1 5.453 -0.747 -4.996 0.00 0.00 +0.013 C ATOM 43 C LIG 1 4.729 -1.279 -3.771 0.00 0.00 +0.092 C ENDBRANCH 38 43 ENDBRANCH 37 39 BRANCH 37 44 ATOM 44 C LIG 1 4.517 1.155 0.072 0.00 0.00 +0.094 C BRANCH 44 45 ATOM 45 C LIG 1 5.699 0.470 0.686 0.00 0.00 +0.082 A ATOM 46 S LIG 1 7.277 0.706 0.056 0.00 0.00 -0.072 S ATOM 47 C LIG 1 7.917 -0.340 1.264 0.00 0.00 +0.039 A ATOM 48 C LIG 1 6.874 -0.791 2.072 0.00 0.00 +0.078 A ATOM 49 C LIG 1 7.172 -1.660 3.139 0.00 0.00 +0.029 A ATOM 50 C LIG 1 8.495 -2.057 3.366 0.00 0.00 +0.005 A ATOM 51 C LIG 1 9.530 -1.610 2.539 0.00 0.00 -0.049 A ATOM 52 C LIG 1 10.945 -2.027 2.820 0.00 0.00 +0.044 C ATOM 53 C LIG 1 9.249 -0.732 1.480 0.00 0.00 +0.020 A ATOM 54 N LIG 1 5.615 -0.317 1.739 0.00 0.00 -0.244 NA ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 33 37 ENDBRANCH 1 34 TORSDOF 16