REMARK Name = BDB050950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.497 2.812 0.598 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.536 2.179 -0.118 0.00 0.00 +0.059 A ATOM 3 C LIG 1 1.887 2.868 -1.280 0.00 0.00 +0.041 A ATOM 4 C LIG 1 2.886 2.410 -2.124 0.00 0.00 +0.029 A ATOM 5 C LIG 1 3.562 1.235 -1.777 0.00 0.00 +0.023 A ATOM 6 C LIG 1 3.201 0.524 -0.617 0.00 0.00 +0.014 A ATOM 7 S LIG 1 0.897 4.319 -1.479 0.00 0.00 -0.027 S ATOM 8 C LIG 1 2.187 1.000 0.224 0.00 0.00 +0.028 A ATOM 9 C LIG 1 0.008 3.977 0.017 0.00 0.00 +0.292 A ATOM 10 O LIG 1 -0.879 4.703 0.437 0.00 0.00 -0.259 OA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.615 0.739 -2.694 0.00 0.00 +0.186 C ATOM 12 O LIG 1 4.457 0.823 -3.908 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 5.862 0.130 -2.162 0.00 0.00 +0.052 C ATOM 14 C LIG 1 6.428 0.466 -0.992 0.00 0.00 +0.012 C BRANCH 14 15 ATOM 15 C LIG 1 7.678 -0.129 -0.498 0.00 0.00 -0.018 A ATOM 16 C LIG 1 8.774 -0.374 -1.338 0.00 0.00 +0.053 A ATOM 17 C LIG 1 9.952 -0.918 -0.822 0.00 0.00 +0.124 A ATOM 18 C LIG 1 10.041 -1.210 0.543 0.00 0.00 +0.091 A ATOM 19 C LIG 1 8.967 -0.956 1.395 0.00 0.00 +0.124 A ATOM 20 C LIG 1 7.793 -0.411 0.869 0.00 0.00 +0.053 A BRANCH 19 21 ATOM 21 O LIG 1 8.933 -1.189 2.742 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 10.112 -1.729 3.329 0.00 0.00 +0.277 C ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 O LIG 1 11.083 -1.207 -1.538 0.00 0.00 -0.495 OA ATOM 24 C LIG 1 11.056 -0.928 -2.932 0.00 0.00 +0.277 C ENDBRANCH 17 23 ENDBRANCH 14 15 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 25 ATOM 25 C LIG 1 -0.115 2.254 1.793 0.00 0.00 +0.167 C BRANCH 25 26 ATOM 26 C LIG 1 -1.149 1.165 1.482 0.00 0.00 +0.250 C BRANCH 26 27 ATOM 27 O LIG 1 -2.244 1.750 0.779 0.00 0.00 -0.490 OA BRANCH 27 31 ATOM 28 C LIG 1 -5.370 -0.583 -0.711 0.00 0.00 -0.044 A ATOM 29 C LIG 1 -4.406 -1.190 0.105 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.341 -0.447 0.626 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -3.225 0.911 0.334 0.00 0.00 +0.121 A ATOM 32 C LIG 1 -4.184 1.518 -0.479 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -5.247 0.779 -1.002 0.00 0.00 +0.007 A BRANCH 28 34 ATOM 34 C LIG 1 -6.527 -1.383 -1.259 0.00 0.00 +0.078 C BRANCH 34 35 ATOM 35 C LIG 1 -7.591 -1.755 -0.216 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -8.392 -0.496 0.152 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -9.395 -0.103 -0.430 0.00 0.00 -0.248 OA BRANCH 36 38 ATOM 38 O LIG 1 -7.836 0.110 1.242 0.00 0.00 -0.463 OA BRANCH 38 40 ATOM 39 C LIG 1 -7.973 2.515 0.976 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -8.498 1.295 1.708 0.00 0.00 +0.229 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 41 ATOM 41 O LIG 1 -8.392 -2.790 -0.807 0.00 0.00 -0.365 OA BRANCH 41 42 ATOM 42 C LIG 1 -9.302 -3.383 0.117 0.00 0.00 +0.157 C ATOM 43 C LIG 1 -10.063 -4.478 -0.604 0.00 0.00 +0.034 C ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 34 35 ENDBRANCH 28 34 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 16