REMARK Name = BDB046785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.569 -1.836 -0.720 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -2.682 -2.675 -0.427 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -3.769 -2.736 -1.306 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -3.732 -1.922 -2.419 0.00 0.00 +0.072 A ATOM 5 N LIG 1 -4.668 -1.761 -3.448 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -4.173 -0.824 -4.381 0.00 0.00 +0.330 A ATOM 7 N LIG 1 -2.909 -0.421 -3.896 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -2.033 0.519 -4.532 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -4.724 -0.439 -5.401 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 -5.928 -2.442 -3.535 0.00 0.00 +0.154 C ATOM 11 C LIG 1 -2.643 -1.094 -2.697 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -1.539 -1.042 -1.876 0.00 0.00 +0.076 A ENDROOT BRANCH 2 13 ATOM 13 N LIG 1 -2.605 -3.541 0.721 0.00 0.00 -0.211 N ATOM 14 H LIG 1 -1.728 -3.412 1.236 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 -3.869 -3.503 1.856 0.00 0.00 +0.091 S ATOM 16 O LIG 1 -5.153 -3.637 1.201 0.00 0.00 -0.148 OA ATOM 17 O LIG 1 -3.484 -4.371 2.949 0.00 0.00 -0.148 OA BRANCH 15 18 ATOM 18 C LIG 1 -3.909 -1.920 2.588 0.00 0.00 +0.214 A ATOM 19 N LIG 1 -2.809 -1.080 2.631 0.00 0.00 -0.216 NA ATOM 20 C LIG 1 -3.224 -0.008 3.269 0.00 0.00 +0.201 A ATOM 21 N LIG 1 -4.537 -0.118 3.631 0.00 0.00 -0.338 N ATOM 22 C LIG 1 -5.292 0.883 4.341 0.00 0.00 +0.150 C ATOM 23 C LIG 1 -4.994 -1.331 3.207 0.00 0.00 +0.136 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 2 13 BRANCH 1 24 ATOM 24 O LIG 1 -0.491 -1.913 0.146 0.00 0.00 -0.454 OA BRANCH 24 27 ATOM 25 C LIG 1 0.378 1.556 1.078 0.00 0.00 +0.127 A ATOM 26 C LIG 1 -0.395 0.430 0.785 0.00 0.00 +0.092 A ATOM 27 C LIG 1 0.217 -0.762 0.403 0.00 0.00 +0.135 A ATOM 28 C LIG 1 1.606 -0.844 0.342 0.00 0.00 +0.092 A ATOM 29 C LIG 1 2.389 0.276 0.627 0.00 0.00 +0.127 A ATOM 30 C LIG 1 1.772 1.478 0.994 0.00 0.00 +0.091 A BRANCH 25 31 ATOM 31 O LIG 1 -0.347 2.660 1.438 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 0.378 3.856 1.726 0.00 0.00 +0.229 C BRANCH 32 34 ATOM 33 C LIG 1 0.041 6.260 2.407 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -0.635 4.940 2.082 0.00 0.00 +0.038 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 25 31 BRANCH 29 35 ATOM 35 O LIG 1 3.735 0.064 0.516 0.00 0.00 -0.492 OA BRANCH 35 36 ATOM 36 C LIG 1 4.602 1.172 0.745 0.00 0.00 +0.229 C BRANCH 36 37 ATOM 37 C LIG 1 6.051 0.732 0.527 0.00 0.00 +0.041 C BRANCH 37 38 ATOM 38 C LIG 1 6.458 0.618 -0.947 0.00 0.00 +0.003 C BRANCH 38 39 ATOM 39 C LIG 1 5.731 -0.443 -1.779 0.00 0.00 +0.002 C BRANCH 39 40 ATOM 40 C LIG 1 5.834 -1.882 -1.258 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 7.258 -2.409 -1.131 0.00 0.00 +0.156 C BRANCH 41 42 ATOM 42 O LIG 1 7.923 -2.329 -2.382 0.00 0.00 -0.395 OA ATOM 43 H LIG 1 8.808 -2.714 -2.260 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 16