REMARK Name = BDB043421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.014 1.242 -1.878 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.435 0.983 -1.494 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.446 1.950 -1.181 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.210 0.351 -1.536 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.103 -0.875 -1.442 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.666 0.274 -1.094 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.745 1.357 -0.794 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 4.104 2.433 -0.073 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 4.645 2.629 0.725 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 6.037 0.874 -0.110 0.00 0.00 +0.110 C BRANCH 10 11 ATOM 11 S LIG 1 5.819 -0.043 1.456 0.00 0.00 -0.085 S BRANCH 11 14 ATOM 12 C LIG 1 5.277 -0.235 4.611 0.00 0.00 +0.151 C ATOM 13 N LIG 1 5.298 1.026 3.913 0.00 0.00 -0.329 N ATOM 14 C LIG 1 5.526 1.237 2.579 0.00 0.00 +0.169 A ATOM 15 N LIG 1 5.478 2.515 2.273 0.00 0.00 -0.230 NA ATOM 16 C LIG 1 5.219 3.158 3.457 0.00 0.00 +0.131 A ATOM 17 C LIG 1 5.099 2.254 4.487 0.00 0.00 +0.107 A ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 4.115 -0.711 -2.200 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 4.738 -2.032 -1.702 0.00 0.00 -0.009 C ATOM 20 C LIG 1 5.389 -2.778 -2.887 0.00 0.00 +0.003 C ATOM 21 C LIG 1 5.537 -4.286 -2.667 0.00 0.00 +0.000 C ATOM 22 C LIG 1 5.629 -4.646 -1.194 0.00 0.00 +0.000 C ATOM 23 C LIG 1 4.389 -4.195 -0.421 0.00 0.00 +0.000 C ATOM 24 C LIG 1 3.724 -2.943 -1.000 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 -1.221 0.423 -1.661 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -1.295 -0.353 -2.307 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -1.743 0.206 -0.403 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -1.275 0.752 0.597 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.928 -0.794 -0.316 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 -3.673 -0.535 0.917 0.00 0.00 -0.269 N ATOM 31 H LIG 1 -3.969 -1.311 1.491 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 -4.346 0.630 1.126 0.00 0.00 +0.401 C ATOM 33 O LIG 1 -4.266 1.619 0.410 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 -5.126 0.497 2.220 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 -5.984 1.584 2.652 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -5.165 2.820 3.042 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -7.043 1.909 1.591 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -6.693 1.048 3.904 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 -3.839 -0.804 -1.560 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 -4.979 -1.794 -1.449 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -4.742 -3.171 -1.560 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -5.794 -4.080 -1.435 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.089 -3.622 -1.199 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.335 -2.255 -1.090 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.286 -1.344 -1.215 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 -0.028 2.635 -1.217 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 -1.204 3.467 -1.614 0.00 0.00 +0.038 A ATOM 48 N LIG 1 -2.439 3.370 -1.019 0.00 0.00 -0.348 N ATOM 49 H LIG 1 -2.720 2.726 -0.285 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -3.265 4.263 -1.641 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -2.630 4.955 -2.559 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -1.346 4.477 -2.543 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18