REMARK Name = BDB054229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.957 -1.406 -1.406 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.578 -0.879 -0.624 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.156 -1.699 -2.480 0.00 0.00 +0.244 C ATOM 4 O LIG 1 -0.596 -2.082 -3.566 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.353 -1.449 -2.286 0.00 0.00 +0.216 C BRANCH 5 6 ATOM 6 O LIG 1 2.070 -1.752 -3.494 0.00 0.00 -0.381 OA ATOM 7 H LIG 1 1.374 -1.917 -4.165 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.961 -2.257 -1.107 0.00 0.00 +0.089 C BRANCH 8 9 ATOM 9 N LIG 1 2.006 -3.693 -1.433 0.00 0.00 -0.325 NA ATOM 10 H LIG 1 2.467 -3.790 -2.343 0.00 0.00 +0.119 HD ATOM 11 H LIG 1 2.574 -4.202 -0.762 0.00 0.00 +0.119 HD ENDBRANCH 8 9 BRANCH 8 12 ATOM 12 C LIG 1 3.378 -1.718 -0.792 0.00 0.00 +0.025 C BRANCH 12 13 ATOM 13 C LIG 1 4.101 -2.345 0.424 0.00 0.00 -0.005 C ATOM 14 C LIG 1 3.264 -2.334 1.705 0.00 0.00 +0.008 C BRANCH 13 15 ATOM 15 C LIG 1 5.495 -1.716 0.636 0.00 0.00 +0.079 C BRANCH 15 16 ATOM 16 C LIG 1 5.534 -0.248 1.067 0.00 0.00 +0.150 C ATOM 17 O LIG 1 4.501 0.406 1.215 0.00 0.00 -0.296 OA BRANCH 16 18 ATOM 18 C LIG 1 6.928 0.342 1.391 0.00 0.00 +0.118 C BRANCH 18 19 ATOM 19 N LIG 1 7.902 0.067 0.329 0.00 0.00 -0.321 NA ATOM 20 H LIG 1 8.064 -0.932 0.225 0.00 0.00 +0.119 HD ATOM 21 H LIG 1 7.551 0.408 -0.566 0.00 0.00 +0.119 HD ENDBRANCH 18 19 BRANCH 18 22 ATOM 22 C LIG 1 6.899 1.829 1.805 0.00 0.00 +0.029 C BRANCH 22 23 ATOM 23 C LIG 1 6.832 2.952 0.741 0.00 0.00 -0.015 C ATOM 24 C LIG 1 8.170 3.204 0.040 0.00 0.00 +0.007 C ATOM 25 C LIG 1 5.711 2.795 -0.282 0.00 0.00 +0.007 C ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 5 8 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C LIG 1 -2.411 -1.513 -1.456 0.00 0.00 +0.161 C BRANCH 26 29 ATOM 27 N LIG 1 -4.327 -0.007 -1.069 0.00 0.00 -0.301 N ATOM 28 H LIG 1 -4.876 -0.805 -1.373 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -2.991 -0.234 -0.814 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -2.310 0.513 -0.112 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 -5.064 1.021 -0.318 0.00 0.00 +0.186 C BRANCH 31 32 ATOM 32 C LIG 1 -5.601 0.347 0.946 0.00 0.00 +0.328 C ATOM 33 O LIG 1 -6.019 -0.807 0.977 0.00 0.00 -0.249 OA BRANCH 32 35 ATOM 34 C LIG 1 -6.075 0.642 3.220 0.00 0.00 +0.280 C ATOM 35 O LIG 1 -5.566 1.197 2.008 0.00 0.00 -0.467 OA ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 -6.228 1.558 -1.159 0.00 0.00 +0.069 C BRANCH 36 37 ATOM 37 C LIG 1 -6.933 2.737 -0.535 0.00 0.00 -0.045 A ATOM 38 C LIG 1 -8.193 2.581 0.058 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -8.835 3.670 0.649 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.227 4.923 0.651 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.975 5.090 0.063 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.329 4.003 -0.528 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 26 29 BRANCH 26 43 ATOM 43 C LIG 1 -2.937 -2.789 -0.758 0.00 0.00 +0.012 C ATOM 44 C LIG 1 -2.497 -2.894 0.707 0.00 0.00 +0.009 C ATOM 45 C LIG 1 -2.523 -4.053 -1.517 0.00 0.00 +0.009 C ENDBRANCH 26 43 ENDBRANCH 1 26 TORSDOF 20