REMARK Name = BDB008177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.209 -0.137 -0.675 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.568 1.475 1.150 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.117 0.742 1.593 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.052 1.251 -0.053 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.739 2.103 -0.618 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 0.400 2.712 1.900 0.00 0.00 +0.158 C BRANCH 6 7 ATOM 7 C LIG 1 1.572 2.853 2.887 0.00 0.00 +0.231 C ATOM 8 O LIG 1 2.373 1.950 3.121 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 1.679 4.055 3.526 0.00 0.00 -0.328 N ATOM 10 H LIG 1 2.486 4.183 4.123 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 1.184 4.879 3.214 0.00 0.00 +0.145 HD ENDBRANCH 6 7 BRANCH 6 13 ATOM 12 C LIG 1 -1.207 1.651 3.596 0.00 0.00 +0.006 C ATOM 13 C LIG 1 -0.961 2.786 2.608 0.00 0.00 +0.028 C ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 N LIG 1 -0.996 -0.471 -1.434 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.230 0.188 -2.167 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -2.058 -1.093 -0.805 0.00 0.00 +0.237 C ATOM 17 O LIG 1 -1.980 -1.506 0.354 0.00 0.00 -0.273 OA BRANCH 16 18 ATOM 18 C LIG 1 -3.399 -1.119 -1.601 0.00 0.00 +0.105 C ATOM 19 C LIG 1 -4.030 0.280 -1.482 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -3.200 -1.441 -3.089 0.00 0.00 +0.041 C BRANCH 18 21 ATOM 21 N LIG 1 -4.293 -2.072 -0.912 0.00 0.00 -0.302 N ATOM 22 H LIG 1 -4.526 -1.788 0.033 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -4.189 -3.441 -1.054 0.00 0.00 +0.211 C ATOM 24 O LIG 1 -3.506 -4.010 -1.897 0.00 0.00 -0.276 OA ATOM 25 C LIG 1 -5.007 -4.211 -0.050 0.00 0.00 +0.109 C ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 1 14 BRANCH 1 26 ATOM 26 C LIG 1 1.421 -0.103 -1.613 0.00 0.00 +0.033 C BRANCH 26 27 ATOM 27 C LIG 1 2.752 0.016 -0.867 0.00 0.00 +0.023 C BRANCH 27 28 ATOM 28 C LIG 1 3.939 -0.088 -1.825 0.00 0.00 +0.115 C BRANCH 28 29 ATOM 29 N LIG 1 5.190 0.068 -1.099 0.00 0.00 -0.356 N ATOM 30 H LIG 1 5.888 0.579 -1.627 0.00 0.00 +0.162 HD BRANCH 29 31 ATOM 31 C LIG 1 5.734 -0.959 -0.406 0.00 0.00 +0.188 C ATOM 32 N LIG 1 5.192 -2.106 -0.232 0.00 0.00 -0.269 NA ATOM 33 H LIG 1 5.814 -2.707 0.309 0.00 0.00 +0.190 HD BRANCH 31 34 ATOM 34 N LIG 1 6.936 -0.621 0.101 0.00 0.00 -0.370 N ATOM 35 H LIG 1 6.951 0.340 0.424 0.00 0.00 +0.159 HD ATOM 36 H LIG 1 7.267 -1.240 0.830 0.00 0.00 +0.159 HD ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13