REMARK Name = BDB050970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.604 -0.769 1.125 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.530 -1.507 1.392 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.496 -2.207 2.125 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.562 0.269 0.463 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.860 -0.967 1.067 0.00 0.00 +0.114 C BRANCH 5 6 ATOM 6 C LIG 1 -2.845 -2.135 0.872 0.00 0.00 +0.029 C BRANCH 6 7 ATOM 7 C LIG 1 -2.866 -2.700 -0.568 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -4.016 -3.715 -0.701 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -4.083 -4.322 -2.100 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.758 -4.960 -2.495 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.605 -3.970 -2.375 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.532 -3.341 -0.984 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.288 0.027 2.163 0.00 0.00 +0.248 C BRANCH 13 14 ATOM 14 P LIG 1 -3.490 1.295 1.679 0.00 0.00 +0.363 P ATOM 15 O LIG 1 -3.941 2.084 2.879 0.00 0.00 -0.256 OA BRANCH 14 16 ATOM 16 O LIG 1 -4.674 0.537 0.897 0.00 0.00 -0.301 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.828 0.167 1.631 0.00 0.00 +0.205 C BRANCH 17 18 ATOM 18 C LIG 1 -7.010 0.896 1.053 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -7.903 0.249 0.187 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -8.982 0.942 -0.362 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -9.176 2.289 -0.061 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -8.287 2.946 0.787 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.210 2.254 1.343 0.00 0.00 +0.006 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 BRANCH 14 24 ATOM 24 O LIG 1 -2.744 2.198 0.577 0.00 0.00 -0.301 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.933 1.979 -0.806 0.00 0.00 +0.205 C BRANCH 25 26 ATOM 26 C LIG 1 -3.942 2.964 -1.328 0.00 0.00 -0.021 A ATOM 27 C LIG 1 -5.148 2.526 -1.890 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -6.091 3.448 -2.351 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -5.837 4.814 -2.256 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.639 5.262 -1.703 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.696 4.343 -1.241 0.00 0.00 +0.006 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 14 24 ENDBRANCH 13 14 BRANCH 13 32 ATOM 32 O LIG 1 -2.794 -0.676 3.322 0.00 0.00 -0.378 OA ATOM 33 H LIG 1 -3.103 0.021 3.938 0.00 0.00 +0.211 HD ENDBRANCH 13 32 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 1.926 -1.332 1.682 0.00 0.00 +0.169 C BRANCH 34 35 ATOM 35 N LIG 1 2.997 -0.486 1.163 0.00 0.00 -0.302 N ATOM 36 H LIG 1 2.726 0.457 0.898 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 4.300 -0.905 1.078 0.00 0.00 +0.234 C ATOM 38 O LIG 1 4.662 -2.008 1.484 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 5.270 0.130 0.464 0.00 0.00 +0.165 C BRANCH 39 40 ATOM 40 N LIG 1 6.634 -0.380 0.605 0.00 0.00 -0.288 N ATOM 41 H LIG 1 6.665 -1.384 0.775 0.00 0.00 +0.151 HD ATOM 42 C LIG 1 7.860 0.076 0.297 0.00 0.00 +0.303 C ATOM 43 N LIG 1 8.117 1.404 0.028 0.00 0.00 -0.281 N ATOM 44 C LIG 1 9.546 1.699 -0.171 0.00 0.00 +0.137 C ATOM 45 C LIG 1 9.814 3.092 -0.737 0.00 0.00 +0.179 C ATOM 46 O LIG 1 9.170 4.097 0.057 0.00 0.00 -0.377 OA ATOM 47 C LIG 1 7.759 3.886 0.038 0.00 0.00 +0.179 C ATOM 48 C LIG 1 7.376 2.520 0.621 0.00 0.00 +0.137 C ATOM 49 O LIG 1 8.750 -0.778 0.251 0.00 0.00 -0.253 OA ENDBRANCH 39 40 BRANCH 39 50 ATOM 50 C LIG 1 4.889 0.483 -0.988 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C LIG 1 4.621 -0.700 -1.895 0.00 0.00 -0.045 A ATOM 52 C LIG 1 5.678 -1.470 -2.401 0.00 0.00 +0.004 A ATOM 53 C LIG 1 5.421 -2.572 -3.219 0.00 0.00 +0.000 A ATOM 54 C LIG 1 4.110 -2.912 -3.544 0.00 0.00 +0.000 A ATOM 55 C LIG 1 3.053 -2.148 -3.056 0.00 0.00 +0.000 A ATOM 56 C LIG 1 3.305 -1.046 -2.238 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 39 50 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 57 ATOM 57 C LIG 1 1.945 -1.431 3.216 0.00 0.00 +0.100 C BRANCH 57 59 ATOM 58 C LIG 1 1.887 -0.374 5.764 0.00 0.00 +0.084 C ATOM 59 S LIG 1 1.726 0.185 4.051 0.00 0.00 -0.162 S ENDBRANCH 57 59 ENDBRANCH 34 57 ENDBRANCH 1 34 TORSDOF 20