REMARK Name = BDB050508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.668 -1.254 1.808 0.00 0.00 +0.109 A ATOM 2 C LIG 1 0.994 -1.871 0.752 0.00 0.00 +0.030 A ATOM 3 C LIG 1 -0.020 -1.179 0.085 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.377 0.121 0.472 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.298 0.721 1.538 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.314 0.034 2.212 0.00 0.00 +0.030 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.409 0.742 -0.257 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.831 0.181 -1.001 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.985 1.980 -0.033 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -1.703 2.768 0.866 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.089 2.316 -1.041 0.00 0.00 +0.222 C BRANCH 11 12 ATOM 12 N LIG 1 -4.307 1.562 -0.739 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -4.361 0.269 -1.259 0.00 0.00 +0.262 A ATOM 14 O LIG 1 -3.429 -0.247 -1.877 0.00 0.00 -0.267 OA ATOM 15 C LIG 1 -5.585 -0.501 -1.001 0.00 0.00 +0.065 A ATOM 16 C LIG 1 -6.563 0.100 -0.216 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -7.737 -0.607 0.051 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -7.925 -1.894 -0.460 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -6.935 -2.487 -1.244 0.00 0.00 +0.001 A ATOM 20 N LIG 1 -6.407 1.382 0.316 0.00 0.00 -0.234 NA ATOM 21 C LIG 1 -5.759 -1.791 -1.518 0.00 0.00 +0.015 A ATOM 22 C LIG 1 -5.325 2.048 0.059 0.00 0.00 +0.113 A BRANCH 22 23 ATOM 23 C LIG 1 -5.234 3.444 0.653 0.00 0.00 +0.071 C ATOM 24 C LIG 1 -5.810 4.475 -0.304 0.00 0.00 +0.012 C ENDBRANCH 22 23 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 S LIG 1 2.927 -2.144 2.685 0.00 0.00 +0.076 S ATOM 26 O LIG 1 3.085 -1.577 4.005 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 2.647 -3.557 2.521 0.00 0.00 -0.150 OA BRANCH 25 31 ATOM 28 N LIG 1 6.041 -0.610 0.870 0.00 0.00 -0.298 N ATOM 29 H LIG 1 6.467 0.309 0.893 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 4.894 -0.636 1.606 0.00 0.00 +0.319 C ATOM 31 N LIG 1 4.296 -1.869 1.790 0.00 0.00 -0.169 N ATOM 32 H LIG 1 4.654 -2.705 1.353 0.00 0.00 +0.178 HD ATOM 33 O LIG 1 4.441 0.409 2.049 0.00 0.00 -0.251 OA BRANCH 28 34 ATOM 34 C LIG 1 6.858 -1.736 0.467 0.00 0.00 +0.106 C BRANCH 34 35 ATOM 35 C LIG 1 8.019 -1.316 -0.433 0.00 0.00 +0.018 C BRANCH 35 37 ATOM 36 C LIG 1 8.717 -0.422 -2.684 0.00 0.00 +0.004 C ATOM 37 C LIG 1 7.545 -0.802 -1.794 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 28 34 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 9