REMARK Name = BDB007758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.087 0.540 1.011 0.00 0.00 +0.263 C ATOM 2 N LIG 1 1.317 0.010 0.687 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.313 -0.823 0.107 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.085 1.554 1.676 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.347 -0.568 0.178 0.00 0.00 +0.219 A ATOM 6 N LIG 1 -3.121 -1.634 -0.610 0.00 0.00 -0.201 NA ATOM 7 C LIG 1 -1.835 -1.944 -0.818 0.00 0.00 +0.225 A ATOM 8 N LIG 1 -0.776 -1.296 -0.323 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 -1.076 -0.225 0.457 0.00 0.00 +0.132 A ATOM 10 C LIG 1 -2.355 0.188 0.748 0.00 0.00 +0.100 A BRANCH 5 11 ATOM 11 O LIG 1 -4.640 -0.182 0.467 0.00 0.00 -0.473 OA BRANCH 11 15 ATOM 12 N LIG 1 -8.337 -0.877 -1.406 0.00 0.00 -0.181 NA ATOM 13 C LIG 1 -8.106 -1.471 -0.066 0.00 0.00 +0.112 C ATOM 14 C LIG 1 -6.941 -0.791 0.634 0.00 0.00 +0.062 C ATOM 15 C LIG 1 -5.673 -0.906 -0.216 0.00 0.00 +0.178 C ATOM 16 C LIG 1 -5.920 -0.296 -1.597 0.00 0.00 +0.062 C ATOM 17 C LIG 1 -7.133 -0.920 -2.274 0.00 0.00 +0.112 C BRANCH 12 19 ATOM 18 C LIG 1 -10.105 0.312 -3.061 0.00 0.00 +0.215 C ATOM 19 S LIG 1 -9.324 0.504 -1.472 0.00 0.00 +0.029 S ATOM 20 O LIG 1 -10.359 0.367 -0.468 0.00 0.00 -0.158 OA ATOM 21 O LIG 1 -8.471 1.671 -1.515 0.00 0.00 -0.158 OA ENDBRANCH 12 19 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 1 9 BRANCH 2 22 ATOM 22 C LIG 1 2.578 0.588 1.122 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 3.388 -0.384 1.999 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 2.684 -0.626 3.227 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 3.146 -1.341 3.695 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 4.785 0.188 2.329 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 5.653 0.377 1.156 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 6.753 1.308 1.484 0.00 0.00 +0.120 C ATOM 29 C LIG 1 7.765 1.467 0.369 0.00 0.00 -0.030 A ATOM 30 C LIG 1 7.903 0.483 -0.625 0.00 0.00 -0.042 A ATOM 31 C LIG 1 8.878 0.629 -1.620 0.00 0.00 +0.004 A ATOM 32 C LIG 1 9.726 1.737 -1.618 0.00 0.00 +0.000 A ATOM 33 C LIG 1 9.598 2.710 -0.629 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.959 -0.692 -0.655 0.00 0.00 +0.051 C ATOM 35 C LIG 1 8.627 2.575 0.363 0.00 0.00 +0.005 A ATOM 36 C LIG 1 6.223 -0.894 0.677 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 9