REMARK Name = BDB036589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.720 -0.059 2.000 0.00 0.00 +0.142 A ATOM 2 C LIG 1 4.011 -0.411 0.652 0.00 0.00 +0.078 A ATOM 3 C LIG 1 3.118 -1.222 -0.067 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.971 -1.640 0.602 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.655 -1.310 1.905 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.410 -1.956 2.127 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.010 -2.624 1.043 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.992 -2.429 0.089 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 2.547 -0.502 2.635 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.425 1.159 3.937 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.680 0.722 2.607 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 5.194 0.119 0.071 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.869 0.359 0.800 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.547 0.255 -1.226 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.655 0.404 -2.255 0.00 0.00 -0.264 N ATOM 16 H LIG 1 3.646 0.447 -2.196 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.232 0.544 -3.462 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.536 0.535 -3.182 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.789 0.380 -1.804 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.607 0.693 -4.298 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.883 1.448 -4.031 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.918 -0.044 -4.208 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.304 -1.885 3.316 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.043 -1.202 4.019 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.882 -2.422 3.494 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.333 -1.884 4.764 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.869 -3.853 3.272 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.788 -1.579 2.229 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.639 -0.193 2.091 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.290 0.492 1.058 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -4.152 -0.183 0.183 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -4.339 -1.560 0.367 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -3.651 -2.259 1.370 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.889 0.537 -0.934 0.00 0.00 +0.033 C ATOM 35 C LIG 1 -3.919 1.173 -1.958 0.00 0.00 +0.092 C ATOM 36 N LIG 1 -4.579 1.921 -3.041 0.00 0.00 -0.305 NA ATOM 37 C LIG 1 -5.195 1.039 -4.030 0.00 0.00 +0.104 C ATOM 38 C LIG 1 -5.522 2.913 -2.512 0.00 0.00 +0.084 C ATOM 39 C LIG 1 -6.546 2.342 -1.527 0.00 0.00 +0.016 C ATOM 40 C LIG 1 -5.861 1.594 -0.385 0.00 0.00 +0.010 C ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -1.809 0.514 2.927 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.569 1.358 3.799 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -3.949 -3.582 1.545 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -3.360 -4.388 0.523 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10