REMARK Name = BDB060773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.050 2.509 -3.100 0.00 0.00 +0.220 A ATOM 2 N LIG 1 -0.624 2.046 -2.042 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 -1.908 2.424 -1.891 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -2.542 3.260 -2.782 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -1.779 3.679 -3.841 0.00 0.00 +0.116 A ATOM 6 N LIG 1 -0.497 3.318 -4.022 0.00 0.00 -0.223 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.586 1.885 -0.716 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -2.346 0.655 -0.008 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -3.234 0.597 1.078 0.00 0.00 +0.073 A ATOM 10 C LIG 1 -3.246 -0.493 1.967 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -2.349 -1.542 1.747 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -1.466 -1.511 0.675 0.00 0.00 +0.001 A ATOM 13 N LIG 1 -3.977 1.754 1.016 0.00 0.00 -0.218 N ATOM 14 C LIG 1 -1.456 -0.425 -0.203 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -3.617 2.529 -0.057 0.00 0.00 +0.123 A BRANCH 13 16 ATOM 16 S LIG 1 -5.309 2.112 2.018 0.00 0.00 +0.084 S ATOM 17 O LIG 1 -4.868 1.830 3.370 0.00 0.00 -0.148 OA ATOM 18 O LIG 1 -5.776 3.427 1.617 0.00 0.00 -0.148 OA BRANCH 16 19 ATOM 19 C LIG 1 -6.541 0.932 1.543 0.00 0.00 +0.111 A ATOM 20 C LIG 1 -7.071 0.064 2.499 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -8.035 -0.871 2.118 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -8.484 -0.929 0.792 0.00 0.00 -0.050 A ATOM 23 C LIG 1 -9.497 -1.958 0.380 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -7.942 -0.050 -0.157 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -6.978 0.887 0.216 0.00 0.00 +0.029 A ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 3 7 BRANCH 1 26 ATOM 26 N LIG 1 1.375 2.154 -3.338 0.00 0.00 -0.284 N ATOM 27 H LIG 1 1.684 2.589 -4.195 0.00 0.00 +0.155 HD BRANCH 26 31 ATOM 28 C LIG 1 4.379 0.026 -1.167 0.00 0.00 +0.030 A ATOM 29 C LIG 1 4.546 0.430 -2.499 0.00 0.00 +0.025 A ATOM 30 C LIG 1 3.552 1.138 -3.193 0.00 0.00 +0.025 A ATOM 31 C LIG 1 2.343 1.487 -2.583 0.00 0.00 +0.034 A ATOM 32 C LIG 1 2.163 1.083 -1.263 0.00 0.00 +0.025 A ATOM 33 C LIG 1 3.162 0.376 -0.570 0.00 0.00 +0.025 A BRANCH 28 39 ATOM 34 C LIG 1 9.012 -2.428 2.773 0.00 0.00 +0.109 C ATOM 35 C LIG 1 8.457 -2.947 1.470 0.00 0.00 +0.213 C ATOM 36 N LIG 1 7.396 -2.252 0.920 0.00 0.00 -0.299 N ATOM 37 C LIG 1 6.754 -1.087 1.538 0.00 0.00 +0.126 C ATOM 38 C LIG 1 5.349 -0.792 0.979 0.00 0.00 +0.124 C ATOM 39 N LIG 1 5.369 -0.665 -0.486 0.00 0.00 -0.327 N ATOM 40 C LIG 1 6.341 -1.497 -1.222 0.00 0.00 +0.124 C ATOM 41 C LIG 1 6.856 -2.675 -0.374 0.00 0.00 +0.126 C ATOM 42 O LIG 1 8.939 -3.950 0.945 0.00 0.00 -0.276 OA ENDBRANCH 28 39 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 6