REMARK Name = BDB039227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.892 2.182 -0.596 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.128 1.151 -1.113 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.741 1.066 -0.672 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.887 0.107 -1.460 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.423 -0.703 -2.487 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.601 -1.580 -3.208 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.237 -1.704 -2.923 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.719 -0.909 -1.893 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.555 -0.758 -1.353 0.00 0.00 -0.323 N ATOM 10 C LIG 1 -0.452 0.138 -0.303 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.776 0.617 -0.223 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.882 -0.578 -2.848 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.514 -0.028 -1.173 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.714 -0.059 -1.678 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.438 3.100 0.079 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.543 0.558 0.648 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.029 1.979 0.299 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.515 2.733 1.532 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -1.371 2.946 2.535 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -0.425 1.739 2.632 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.062 0.450 2.114 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -1.911 3.309 3.910 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.052 3.108 4.295 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -0.981 3.896 4.700 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -0.106 3.986 4.275 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.029 3.123 -0.406 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.210 2.071 -0.918 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.731 -1.425 -1.912 0.00 0.00 +0.107 C ATOM 29 C LIG 1 -2.972 -0.545 -2.088 0.00 0.00 +0.033 C BRANCH 28 30 ATOM 30 C LIG 1 -2.005 -2.817 -1.320 0.00 0.00 +0.169 C BRANCH 30 31 ATOM 31 N LIG 1 -2.560 -2.841 0.015 0.00 0.00 -0.262 N ATOM 32 C LIG 1 -3.888 -2.912 0.366 0.00 0.00 +0.069 A ATOM 33 C LIG 1 -3.893 -2.954 1.759 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -5.117 -3.008 2.447 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -6.306 -3.026 1.710 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.282 -2.995 0.317 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -2.530 -2.934 2.122 0.00 0.00 +0.143 A ATOM 38 C LIG 1 -5.073 -2.939 -0.385 0.00 0.00 +0.028 A ATOM 39 N LIG 1 -1.718 -2.873 1.065 0.00 0.00 -0.178 NA ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7