REMARK Name = BDB059488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.053 0.662 4.157 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.135 0.866 2.947 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.999 1.099 2.193 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.899 1.519 1.278 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.387 0.891 2.197 0.00 0.00 +0.074 A ATOM 6 S LIG 1 2.873 0.872 3.062 0.00 0.00 -0.088 S ATOM 7 C LIG 1 3.782 0.915 1.633 0.00 0.00 -0.003 A ATOM 8 C LIG 1 5.276 0.902 1.624 0.00 0.00 +0.062 C ATOM 9 C LIG 1 5.774 1.364 0.247 0.00 0.00 +0.113 C ATOM 10 N LIG 1 5.029 0.718 -0.853 0.00 0.00 -0.293 N ATOM 11 C LIG 1 3.584 0.971 -0.892 0.00 0.00 +0.144 C ATOM 12 C LIG 1 5.620 0.394 -2.075 0.00 0.00 +0.247 C ATOM 13 O LIG 1 5.002 0.375 -3.137 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 3.005 0.932 0.493 0.00 0.00 -0.019 A ATOM 15 C LIG 1 1.613 0.917 0.829 0.00 0.00 +0.026 A BRANCH 12 16 ATOM 16 C LIG 1 7.053 0.021 -2.099 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.550 -0.954 -1.225 0.00 0.00 +0.013 A ATOM 18 C LIG 1 8.898 -1.309 -1.281 0.00 0.00 +0.001 A ATOM 19 C LIG 1 9.741 -0.705 -2.216 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.237 0.248 -3.104 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.890 0.607 -3.053 0.00 0.00 +0.013 A ENDBRANCH 12 16 ENDBRANCH 2 5 BRANCH 3 22 ATOM 22 C LIG 1 -2.298 1.294 2.813 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -3.440 1.077 1.814 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -3.195 1.866 0.636 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -3.750 1.448 -0.056 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -3.587 -0.405 1.404 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -4.570 -0.571 0.305 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -5.955 -0.364 0.784 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -7.016 -0.712 -0.240 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -6.726 -1.557 -1.325 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -7.733 -1.885 -2.242 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -9.028 -1.399 -2.070 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.325 -0.578 -0.985 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.320 -2.055 -1.533 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -8.326 -0.237 -0.073 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.459 -1.926 -0.269 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 7