REMARK Name = BDB052949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.412 0.809 0.692 0.00 0.00 +0.127 C ATOM 2 N LIG 1 1.113 2.110 0.028 0.00 0.00 -0.304 N ATOM 3 H LIG 1 2.013 2.566 -0.106 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.471 2.086 -1.196 0.00 0.00 +0.245 C ATOM 5 O LIG 1 1.121 2.091 -2.235 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -1.009 2.029 -1.201 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -1.750 2.715 -0.230 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -3.149 2.696 -0.262 0.00 0.00 +0.052 A ATOM 9 C LIG 1 -3.796 2.016 -1.295 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -3.052 1.279 -2.222 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -3.732 0.635 -3.353 0.00 0.00 +0.245 C ATOM 12 O LIG 1 -3.837 1.265 -4.401 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -4.242 -0.627 -3.260 0.00 0.00 -0.301 N ATOM 14 H LIG 1 -4.703 -0.900 -4.120 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 -4.338 -1.595 -2.167 0.00 0.00 +0.134 C ATOM 16 C LIG 1 -2.972 -2.002 -1.614 0.00 0.00 -0.022 A ATOM 17 C LIG 1 -2.548 -1.712 -0.304 0.00 0.00 +0.011 A ATOM 18 C LIG 1 -1.335 -2.216 0.200 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -0.516 -2.982 -0.639 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -0.892 -3.231 -1.956 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -0.906 -1.930 1.623 0.00 0.00 +0.195 C ATOM 22 O LIG 1 0.323 -1.196 1.645 0.00 0.00 -0.373 OA ATOM 23 C LIG 1 -2.109 -2.748 -2.437 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -1.657 1.305 -2.203 0.00 0.00 +0.026 A ATOM 25 C LIG 1 0.143 0.171 1.293 0.00 0.00 +0.185 C ENDROOT BRANCH 15 26 ATOM 26 C LIG 1 -5.479 -1.352 -1.178 0.00 0.00 -0.023 A ATOM 27 C LIG 1 -6.415 -0.319 -1.345 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -7.468 -0.143 -0.442 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.629 -1.016 0.630 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.748 -2.079 0.789 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.695 -2.254 -0.114 0.00 0.00 +0.006 A ENDBRANCH 15 26 BRANCH 8 32 ATOM 32 N LIG 1 -3.832 3.556 0.676 0.00 0.00 -0.211 N ATOM 33 C LIG 1 -3.925 4.973 0.223 0.00 0.00 +0.157 C BRANCH 32 34 ATOM 34 S LIG 1 -5.281 3.012 1.405 0.00 0.00 +0.042 S ATOM 35 O LIG 1 -5.553 3.888 2.526 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 -6.279 2.822 0.374 0.00 0.00 -0.155 OA ATOM 37 C LIG 1 -4.811 1.427 2.074 0.00 0.00 +0.218 C ENDBRANCH 32 34 ENDBRANCH 8 32 BRANCH 1 38 ATOM 38 C LIG 1 2.216 -0.130 -0.265 0.00 0.00 +0.138 C BRANCH 38 39 ATOM 39 O LIG 1 3.190 0.635 -1.005 0.00 0.00 -0.390 OA ATOM 40 H LIG 1 2.686 1.140 -1.683 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 2.988 -1.300 0.372 0.00 0.00 +0.046 C BRANCH 41 42 ATOM 42 C LIG 1 3.799 -1.010 1.657 0.00 0.00 +0.080 C BRANCH 42 45 ATOM 43 N LIG 1 5.527 0.306 0.494 0.00 0.00 -0.315 N ATOM 44 H LIG 1 5.114 -0.060 -0.357 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 4.666 0.252 1.567 0.00 0.00 +0.216 C ATOM 46 O LIG 1 4.621 1.114 2.444 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 6.371 1.470 0.308 0.00 0.00 +0.107 C BRANCH 47 49 ATOM 48 C LIG 1 8.395 0.111 -0.398 0.00 0.00 +0.009 C ATOM 49 C LIG 1 7.460 1.267 -0.756 0.00 0.00 -0.000 C ATOM 50 C LIG 1 6.869 1.067 -2.153 0.00 0.00 +0.009 C ENDBRANCH 47 49 ENDBRANCH 43 47 ENDBRANCH 42 45 BRANCH 42 51 ATOM 51 C LIG 1 4.684 -2.226 2.071 0.00 0.00 -0.005 C ATOM 52 C LIG 1 3.875 -3.521 2.211 0.00 0.00 +0.008 C ATOM 53 C LIG 1 5.417 -1.966 3.396 0.00 0.00 +0.008 C ENDBRANCH 42 51 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 11