REMARK Name = BDB044126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.619 -0.268 1.329 0.00 0.00 +0.161 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.786 -0.451 0.766 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.809 -1.106 1.538 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.560 0.054 0.375 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.426 0.689 -0.670 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.960 -0.353 -0.099 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -4.084 -1.301 0.382 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.728 -2.803 0.320 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.868 -3.648 0.904 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.497 -5.131 0.987 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.505 -5.576 -0.087 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.649 -4.755 -1.359 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.394 -3.265 -1.113 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.459 1.119 -0.261 0.00 0.00 +0.156 C BRANCH 14 15 ATOM 15 O LIG 1 -4.455 1.150 -1.295 0.00 0.00 -0.388 OA ATOM 16 H LIG 1 -4.010 0.894 -2.126 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.074 1.681 1.014 0.00 0.00 +0.199 C BRANCH 17 18 ATOM 18 S LIG 1 -3.789 3.431 1.240 0.00 0.00 -0.026 S ATOM 19 O LIG 1 -2.376 3.687 1.019 0.00 0.00 -0.174 OA ATOM 20 O LIG 1 -4.367 3.766 2.531 0.00 0.00 -0.174 OA BRANCH 18 22 ATOM 21 C LIG 1 -4.028 4.464 -1.332 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -4.734 4.351 0.012 0.00 0.00 +0.124 C ATOM 23 C LIG 1 -6.166 3.852 -0.123 0.00 0.00 +0.031 C ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.847 0.357 0.843 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.893 1.369 0.892 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.574 -0.239 -0.170 0.00 0.00 +0.234 C ATOM 27 O LIG 1 2.317 -1.368 -0.590 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.735 0.614 -0.736 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 4.569 -0.277 -1.540 0.00 0.00 -0.269 N ATOM 30 H LIG 1 4.096 -0.860 -2.220 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.665 -0.883 -1.004 0.00 0.00 +0.401 C ATOM 32 O LIG 1 6.211 -0.549 0.035 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 6.027 -1.908 -1.807 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 7.157 -2.751 -1.469 0.00 0.00 +0.107 C ATOM 35 C LIG 1 8.464 -1.949 -1.447 0.00 0.00 +0.055 C ATOM 36 C LIG 1 7.232 -3.779 -2.608 0.00 0.00 +0.055 C ATOM 37 C LIG 1 6.921 -3.497 -0.151 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.222 1.780 -1.598 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 2.791 2.987 -0.795 0.00 0.00 -0.045 A ATOM 40 C LIG 1 3.721 3.707 -0.031 0.00 0.00 +0.004 A ATOM 41 C LIG 1 3.312 4.787 0.751 0.00 0.00 +0.000 A ATOM 42 C LIG 1 1.970 5.162 0.776 0.00 0.00 +0.000 A ATOM 43 C LIG 1 1.040 4.467 0.007 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.449 3.392 -0.783 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.350 0.122 2.785 0.00 0.00 +0.059 C BRANCH 45 46 ATOM 46 C LIG 1 -0.045 1.579 2.991 0.00 0.00 +0.158 C BRANCH 46 47 ATOM 47 O LIG 1 -0.285 1.787 4.378 0.00 0.00 -0.395 OA ATOM 48 H LIG 1 0.579 1.870 4.817 0.00 0.00 +0.209 HD ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19