REMARK Name = BDB033376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.426 -2.515 -1.791 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -3.753 -2.385 -1.391 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -4.474 -3.553 -1.239 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -3.986 -4.776 -1.512 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -2.718 -4.795 -1.941 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -1.918 -3.730 -2.097 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.747 -0.875 -0.969 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.375 0.529 -0.911 0.00 0.00 +0.085 C ATOM 9 C LIG 1 0.890 0.733 -1.250 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.068 -0.533 -0.979 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.455 -0.305 -0.999 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.580 -1.392 -1.930 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -0.170 -1.444 -2.205 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.592 -1.265 0.257 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.050 -1.695 0.029 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 4.186 -1.159 -1.055 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.939 0.030 0.610 0.00 0.00 +0.102 C ATOM 18 C LIG 1 7.302 -1.327 0.960 0.00 0.00 +0.180 C ATOM 19 O LIG 1 6.268 -1.661 0.033 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 5.119 -0.798 0.133 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.540 0.683 0.166 0.00 0.00 +0.034 C ATOM 22 C LIG 1 6.995 0.873 -0.258 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.259 0.801 1.834 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 7.484 1.037 2.458 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.649 0.416 2.698 0.00 0.00 +0.029 S ATOM 26 O LIG 1 9.913 -0.991 2.511 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.448 0.985 4.012 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 12.255 1.205 2.459 0.00 0.00 +0.029 C ATOM 29 C LIG 1 10.884 1.384 1.837 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -4.380 -1.204 -1.106 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.636 -0.333 -2.145 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.846 1.014 -1.808 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -5.070 1.982 -2.791 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -5.134 1.583 -4.117 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -5.366 2.497 -5.069 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.973 0.249 -4.475 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -4.724 -0.713 -3.490 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -4.803 1.452 -0.403 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -5.932 1.241 0.405 0.00 0.00 -0.291 N ATOM 40 O LIG 1 -3.765 1.998 -0.029 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.867 1.702 1.782 0.00 0.00 +0.088 C ATOM 42 C LIG 1 -4.748 1.276 2.706 0.00 0.00 +0.043 C ATOM 43 C LIG 1 -4.362 2.111 3.875 0.00 0.00 +0.165 C ATOM 44 O LIG 1 -5.575 2.365 4.612 0.00 0.00 -0.379 OA ATOM 45 C LIG 1 -6.524 1.335 4.284 0.00 0.00 +0.165 C ATOM 46 C LIG 1 -6.116 0.788 2.961 0.00 0.00 +0.043 C ENDBRANCH 39 41 BRANCH 39 47 ATOM 47 C LIG 1 -7.264 0.859 -0.132 0.00 0.00 +0.071 C ATOM 48 C LIG 1 -7.673 -0.555 0.280 0.00 0.00 +0.028 C ATOM 49 C LIG 1 -8.356 1.870 0.232 0.00 0.00 +0.028 C ENDBRANCH 39 47 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 11