REMARK Name = BDB008176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.160 0.282 -0.292 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.404 0.072 0.704 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.540 -0.188 -0.339 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.681 -1.061 -0.837 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.141 0.862 1.611 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.718 -0.740 0.670 0.00 0.00 +0.161 C BRANCH 6 9 ATOM 7 C LIG 1 6.340 1.674 1.941 0.00 0.00 +0.109 C ATOM 8 C LIG 1 5.574 0.854 0.939 0.00 0.00 +0.211 C ATOM 9 N LIG 1 4.697 -0.045 1.504 0.00 0.00 -0.304 N ATOM 10 H LIG 1 4.364 0.196 2.432 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 5.729 0.990 -0.271 0.00 0.00 -0.276 OA ENDBRANCH 6 9 BRANCH 6 12 ATOM 12 C LIG 1 3.486 -2.200 1.121 0.00 0.00 +0.012 C ATOM 13 C LIG 1 3.025 -2.324 2.576 0.00 0.00 +0.009 C ATOM 14 C LIG 1 4.745 -3.044 0.901 0.00 0.00 +0.009 C ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 -0.702 -0.879 0.249 0.00 0.00 +0.234 C ATOM 16 N LIG 1 -1.935 -0.501 0.739 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -2.285 0.401 0.437 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -0.330 -2.052 0.200 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 -2.963 -1.509 1.000 0.00 0.00 +0.162 C BRANCH 19 20 ATOM 20 C LIG 1 -3.857 -1.068 2.166 0.00 0.00 +0.018 C ATOM 21 C LIG 1 -4.859 -2.114 2.652 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -5.776 -1.324 3.579 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.767 0.112 3.053 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -4.756 0.142 1.907 0.00 0.00 +0.006 C ENDBRANCH 19 20 BRANCH 19 25 ATOM 25 C LIG 1 -3.711 -1.717 -0.334 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -3.814 -0.841 -1.192 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -4.300 -2.935 -0.514 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -3.962 -3.748 -0.015 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -4.698 -3.098 -1.432 0.00 0.00 +0.145 HD ENDBRANCH 19 25 ENDBRANCH 16 19 ENDBRANCH 1 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.332 0.688 -1.687 0.00 0.00 +0.033 C BRANCH 30 31 ATOM 31 C LIG 1 0.408 1.916 -2.224 0.00 0.00 +0.023 C BRANCH 31 32 ATOM 32 C LIG 1 -0.119 2.325 -3.599 0.00 0.00 +0.115 C BRANCH 32 33 ATOM 33 N LIG 1 0.593 3.501 -4.064 0.00 0.00 -0.356 N ATOM 34 H LIG 1 1.597 3.438 -3.921 0.00 0.00 +0.162 HD BRANCH 33 35 ATOM 35 C LIG 1 0.308 4.135 -5.221 0.00 0.00 +0.188 C ATOM 36 N LIG 1 -0.731 4.026 -5.961 0.00 0.00 -0.269 NA ATOM 37 H LIG 1 -1.376 3.353 -5.548 0.00 0.00 +0.190 HD BRANCH 35 38 ATOM 38 N LIG 1 1.285 4.992 -5.571 0.00 0.00 -0.370 N ATOM 39 H LIG 1 1.554 5.601 -4.809 0.00 0.00 +0.159 HD ATOM 40 H LIG 1 0.971 5.543 -6.364 0.00 0.00 +0.159 HD ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 14