REMARK Name = BDB044375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.490 -1.917 0.690 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.158 -1.841 1.649 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.487 -2.112 -0.263 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.354 -1.811 -1.449 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.761 -2.799 0.259 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -1.622 -4.306 0.109 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 -2.876 -2.292 -0.535 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -2.777 -2.410 -1.537 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.587 -1.190 -0.097 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.460 -0.730 1.037 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.537 -0.576 -1.145 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.567 0.185 -0.450 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.245 0.893 0.201 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.736 -0.397 -0.068 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.154 -1.465 -0.486 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.337 0.397 0.846 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.601 0.013 1.444 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.936 1.157 2.414 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.466 -1.285 2.247 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.711 -0.077 0.391 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -3.778 0.267 -2.185 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -3.105 1.514 -1.653 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -1.745 1.502 -1.316 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -1.128 2.649 -0.814 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.863 3.821 -0.645 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.214 3.848 -0.984 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.832 2.702 -1.488 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 1.679 -1.103 0.411 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 2.351 -0.700 1.754 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 O LIG 1 1.332 -0.174 2.631 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 1.098 0.709 2.282 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 3.510 0.308 1.665 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 S LIG 1 2.992 1.908 0.939 0.00 0.00 -0.158 S BRANCH 33 34 ATOM 34 C LIG 1 4.544 2.849 1.124 0.00 0.00 +0.069 C BRANCH 34 35 ATOM 35 C LIG 1 5.615 2.393 0.136 0.00 0.00 +0.015 C BRANCH 35 36 ATOM 36 C LIG 1 6.862 3.275 0.244 0.00 0.00 +0.036 C BRANCH 36 37 ATOM 37 C LIG 1 7.946 2.820 -0.700 0.00 0.00 -0.047 A ATOM 38 C LIG 1 7.961 3.262 -2.029 0.00 0.00 +0.003 A ATOM 39 C LIG 1 8.954 2.826 -2.908 0.00 0.00 +0.000 A ATOM 40 C LIG 1 9.937 1.941 -2.468 0.00 0.00 +0.000 A ATOM 41 C LIG 1 9.927 1.491 -1.149 0.00 0.00 +0.000 A ATOM 42 C LIG 1 8.936 1.926 -0.269 0.00 0.00 +0.003 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C LIG 1 2.628 -1.753 -0.623 0.00 0.00 +0.028 C BRANCH 43 45 ATOM 44 C LIG 1 3.489 -3.722 0.795 0.00 0.00 +0.007 C ATOM 45 C LIG 1 2.877 -3.274 -0.529 0.00 0.00 -0.015 C ATOM 46 C LIG 1 3.788 -3.709 -1.684 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 28 43 ENDBRANCH 1 28 TORSDOF 19