REMARK Name = BDB011749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.168 1.823 -0.268 0.00 0.00 +0.178 C ATOM 2 C LIG 1 -0.890 0.738 -0.334 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.967 1.005 -0.890 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.632 -0.533 0.197 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.479 -0.954 1.060 0.00 0.00 +0.059 A ATOM 6 C LIG 1 1.311 -0.125 1.864 0.00 0.00 +0.073 A ATOM 7 C LIG 1 2.067 -0.708 2.908 0.00 0.00 +0.026 A ATOM 8 C LIG 1 2.167 -2.083 3.080 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.511 -2.908 2.194 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.524 1.294 1.698 0.00 0.00 -0.199 N ATOM 11 C LIG 1 0.690 -2.349 1.212 0.00 0.00 +0.025 A ATOM 12 C LIG 1 0.427 2.121 1.188 0.00 0.00 +0.163 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -0.017 3.286 -2.276 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -0.327 3.014 -0.958 0.00 0.00 -0.301 N ATOM 15 H LIG 1 -1.235 3.387 -0.681 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 0.897 2.730 -2.878 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -0.974 4.317 -2.930 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -0.277 5.015 -4.097 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -2.590 6.054 -2.324 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -1.452 5.259 -1.885 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -0.680 5.875 -1.626 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 10 22 ATOM 22 S LIG 1 3.134 1.847 1.361 0.00 0.00 +0.075 S ATOM 23 O LIG 1 3.063 3.252 1.009 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 4.019 1.423 2.428 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 3.643 0.958 -0.100 0.00 0.00 +0.109 A ATOM 26 C LIG 1 3.588 1.572 -1.350 0.00 0.00 +0.030 A ATOM 27 C LIG 1 3.994 0.866 -2.487 0.00 0.00 +0.024 A ATOM 28 C LIG 1 4.534 -0.418 -2.381 0.00 0.00 +0.025 A ATOM 29 C LIG 1 4.581 -1.022 -1.124 0.00 0.00 +0.024 A ATOM 30 C LIG 1 4.169 -0.330 0.020 0.00 0.00 +0.030 A BRANCH 28 31 ATOM 31 N LIG 1 4.819 -1.161 -3.533 0.00 0.00 -0.358 N ATOM 32 H LIG 1 5.483 -1.915 -3.386 0.00 0.00 +0.142 HD ATOM 33 H LIG 1 5.058 -0.589 -4.334 0.00 0.00 +0.142 HD ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 10 22 BRANCH 4 34 ATOM 34 C LIG 1 -1.654 -1.546 -0.195 0.00 0.00 +0.149 C BRANCH 34 35 ATOM 35 C LIG 1 -2.360 -2.340 0.912 0.00 0.00 -0.019 A ATOM 36 C LIG 1 -2.567 -3.760 0.747 0.00 0.00 -0.013 A ATOM 37 C LIG 1 -3.151 -4.497 1.808 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -3.342 -5.885 1.703 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -2.979 -6.580 0.552 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -2.429 -5.888 -0.513 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -3.552 -3.846 2.975 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -3.426 -2.466 3.100 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -2.229 -4.506 -0.417 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -2.869 -1.696 2.071 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -2.841 -0.206 2.278 0.00 0.00 +0.044 C ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8