REMARK Name = BDB044414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.331 0.241 0.554 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.044 -0.039 -0.035 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.210 0.210 0.932 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.742 -0.187 -0.464 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.463 -0.569 -1.600 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.235 -0.299 -0.858 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.315 0.567 -2.156 0.00 0.00 +0.136 C BRANCH 7 8 ATOM 8 O LIG 1 2.454 0.102 -3.197 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 1.619 -0.211 -2.781 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.001 2.049 -1.901 0.00 0.00 +0.056 C BRANCH 10 11 ATOM 11 C LIG 1 3.451 2.950 -3.047 0.00 0.00 +0.169 C BRANCH 11 12 ATOM 12 S LIG 1 5.162 3.481 -2.937 0.00 0.00 -0.029 S ATOM 13 O LIG 1 5.465 4.143 -4.194 0.00 0.00 -0.174 OA ATOM 14 O LIG 1 5.960 2.343 -2.516 0.00 0.00 -0.174 OA BRANCH 12 16 ATOM 15 C LIG 1 4.033 5.626 -1.569 0.00 0.00 +0.031 C ATOM 16 C LIG 1 5.278 4.756 -1.655 0.00 0.00 +0.124 C ATOM 17 C LIG 1 5.660 4.189 -0.291 0.00 0.00 +0.031 C ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 3.417 -1.801 -1.166 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 3.616 -2.694 0.079 0.00 0.00 -0.009 C ATOM 20 C LIG 1 4.960 -2.441 0.797 0.00 0.00 +0.003 C ATOM 21 C LIG 1 5.992 -3.531 0.527 0.00 0.00 +0.000 C ATOM 22 C LIG 1 5.495 -4.909 0.960 0.00 0.00 +0.000 C ATOM 23 C LIG 1 3.994 -5.109 0.746 0.00 0.00 +0.000 C ATOM 24 C LIG 1 3.447 -4.174 -0.325 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 -1.614 0.379 -0.124 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -1.786 -0.251 -0.905 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -2.619 1.157 0.387 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -2.435 1.938 1.321 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -3.997 0.968 -0.279 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 N LIG 1 -4.997 1.287 0.744 0.00 0.00 -0.304 N ATOM 31 H LIG 1 -5.029 2.258 1.034 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -5.240 0.367 1.753 0.00 0.00 +0.214 C ATOM 33 O LIG 1 -4.762 -0.763 1.743 0.00 0.00 -0.276 OA BRANCH 32 34 ATOM 34 C LIG 1 -6.125 0.932 2.856 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 -6.466 -0.005 4.040 0.00 0.00 -0.029 C ATOM 36 C LIG 1 -7.356 0.785 5.023 0.00 0.00 +0.011 C ATOM 37 C LIG 1 -5.201 -0.447 4.796 0.00 0.00 +0.011 C ATOM 38 C LIG 1 -7.255 -1.240 3.572 0.00 0.00 +0.011 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 -4.140 1.878 -1.504 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 -3.393 1.353 -2.707 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -2.155 1.897 -3.075 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -1.435 1.355 -4.142 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -1.950 0.272 -4.854 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.188 -0.267 -4.506 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -3.908 0.272 -3.438 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 -0.412 -0.689 1.778 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 -1.025 -2.022 1.498 0.00 0.00 +0.038 A ATOM 48 N LIG 1 -2.376 -2.269 1.586 0.00 0.00 -0.348 N ATOM 49 H LIG 1 -3.115 -1.611 1.827 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -2.573 -3.589 1.297 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -1.443 -4.197 1.022 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -0.476 -3.234 1.137 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19