REMARK Name = BDB054249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.636 -1.511 -2.011 0.00 0.00 +0.135 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.381 -1.913 -2.931 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -1.150 -1.311 -2.822 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 1.970 -2.215 -2.379 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N LIG 1 3.016 -1.883 -1.410 0.00 0.00 -0.309 N ATOM 6 H LIG 1 2.727 -1.381 -0.568 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 4.355 -1.873 -1.707 0.00 0.00 +0.227 C ATOM 8 O LIG 1 4.788 -2.334 -2.763 0.00 0.00 -0.275 OA BRANCH 7 9 ATOM 9 C LIG 1 5.298 -1.385 -0.608 0.00 0.00 +0.180 C BRANCH 9 10 ATOM 10 C LIG 1 4.687 -0.489 0.469 0.00 0.00 +0.152 C ATOM 11 O LIG 1 3.509 -0.115 0.404 0.00 0.00 -0.296 OA BRANCH 10 12 ATOM 12 C LIG 1 5.536 -0.226 1.709 0.00 0.00 +0.110 C BRANCH 12 13 ATOM 13 C LIG 1 5.063 0.952 2.524 0.00 0.00 -0.040 A ATOM 14 C LIG 1 4.192 0.770 3.608 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.736 1.866 4.342 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.142 3.155 3.995 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.002 3.348 2.914 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.460 2.253 2.179 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 6.538 -0.762 -1.280 0.00 0.00 +0.241 C BRANCH 19 20 ATOM 20 O LIG 1 6.673 0.630 -0.960 0.00 0.00 -0.379 OA ATOM 21 H LIG 1 7.521 0.916 -1.359 0.00 0.00 +0.211 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 7.820 -1.510 -0.912 0.00 0.00 +0.335 C ATOM 23 O LIG 1 8.879 -0.982 -0.603 0.00 0.00 -0.248 OA BRANCH 22 24 ATOM 24 O LIG 1 7.731 -2.848 -1.005 0.00 0.00 -0.479 OA ATOM 25 H LIG 1 8.633 -3.180 -0.804 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 26 ATOM 26 C LIG 1 1.858 -3.746 -2.604 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 1.349 -4.678 -1.476 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -0.175 -4.723 -1.362 0.00 0.00 +0.007 C ATOM 29 C LIG 1 1.986 -4.432 -0.110 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 4 26 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 C LIG 1 0.760 0.033 -2.037 0.00 0.00 +0.046 C BRANCH 30 31 ATOM 31 C LIG 1 -0.050 0.704 -0.895 0.00 0.00 +0.080 C BRANCH 31 34 ATOM 32 N LIG 1 -2.219 0.363 0.175 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -1.754 0.638 1.036 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -1.532 0.351 -1.010 0.00 0.00 +0.217 C ATOM 35 O LIG 1 -2.064 0.067 -2.081 0.00 0.00 -0.275 OA BRANCH 32 36 ATOM 36 C LIG 1 -3.661 0.123 0.268 0.00 0.00 +0.162 C BRANCH 36 37 ATOM 37 C LIG 1 -4.207 1.338 1.061 0.00 0.00 +0.241 C ATOM 38 N LIG 1 -4.993 2.260 0.351 0.00 0.00 -0.258 N ATOM 39 C LIG 1 -4.874 2.406 -1.095 0.00 0.00 +0.140 C ATOM 40 O LIG 1 -3.867 1.443 2.248 0.00 0.00 -0.273 OA BRANCH 38 41 ATOM 41 C LIG 1 -5.913 3.113 1.050 0.00 0.00 +0.127 A ATOM 42 N LIG 1 -5.995 3.017 2.392 0.00 0.00 -0.240 NA ATOM 43 C LIG 1 -6.835 3.829 3.072 0.00 0.00 +0.113 A ATOM 44 C LIG 1 -7.677 4.739 2.467 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -7.644 4.812 1.084 0.00 0.00 +0.005 A ATOM 46 C LIG 1 -6.756 3.998 0.372 0.00 0.00 +0.044 A ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 47 ATOM 47 C LIG 1 -3.948 -1.206 1.015 0.00 0.00 +0.015 C ATOM 48 C LIG 1 -3.327 -2.400 0.274 0.00 0.00 +0.010 C BRANCH 47 50 ATOM 49 C LIG 1 -6.333 -1.440 0.025 0.00 0.00 +0.004 C ATOM 50 C LIG 1 -5.455 -1.450 1.268 0.00 0.00 +0.002 C ENDBRANCH 47 50 ENDBRANCH 36 47 ENDBRANCH 32 36 ENDBRANCH 31 34 BRANCH 31 51 ATOM 51 C LIG 1 0.194 2.240 -0.851 0.00 0.00 -0.005 C ATOM 52 C LIG 1 -0.316 2.885 0.443 0.00 0.00 +0.008 C ATOM 53 C LIG 1 -0.379 2.989 -2.058 0.00 0.00 +0.008 C ENDBRANCH 31 51 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 22