REMARK Name = BDB000854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.102 -0.948 -1.051 0.00 0.00 +0.159 C ATOM 2 C LIG 1 1.095 0.114 -0.579 0.00 0.00 +0.237 C ATOM 3 O LIG 1 0.851 0.256 0.627 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.446 0.879 -1.525 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.594 0.830 -2.986 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -0.054 2.142 -3.478 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -0.032 3.061 -2.269 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.118 -0.346 -3.675 0.00 0.00 +0.022 C ATOM 9 C LIG 1 0.486 -1.739 -3.496 0.00 0.00 +0.002 C ATOM 10 C LIG 1 0.228 -2.349 -2.121 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -0.235 2.107 -1.100 0.00 0.00 +0.162 C ATOM 12 C LIG 1 1.431 -2.312 -1.183 0.00 0.00 +0.032 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 4.232 -0.152 -0.103 0.00 0.00 +0.230 C ATOM 14 N LIG 1 3.154 -1.012 -0.033 0.00 0.00 -0.303 N ATOM 15 H LIG 1 2.836 -1.256 0.898 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 4.472 0.539 -1.092 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 5.120 -0.137 1.163 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 N LIG 1 6.437 0.445 0.832 0.00 0.00 -0.320 NA ATOM 19 H LIG 1 6.824 -0.081 0.045 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 6.269 1.374 0.434 0.00 0.00 +0.119 HD ENDBRANCH 17 18 BRANCH 17 22 ATOM 21 C LIG 1 5.203 0.635 3.593 0.00 0.00 +0.006 C ATOM 22 C LIG 1 4.431 0.656 2.281 0.00 0.00 +0.024 C ENDBRANCH 17 22 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 11 23 ATOM 23 C LIG 1 -1.712 1.804 -0.778 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -1.866 1.049 0.365 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -1.028 0.592 0.718 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -2.650 2.202 -1.463 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.140 0.474 0.746 0.00 0.00 +0.134 C BRANCH 27 28 ATOM 28 C LIG 1 -3.231 -0.937 0.169 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -3.857 -1.138 -1.073 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -3.934 -2.414 -1.635 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.379 -3.504 -0.969 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.739 -3.320 0.255 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.657 -2.044 0.817 0.00 0.00 +0.006 A ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 -3.397 0.538 2.253 0.00 0.00 -0.023 A ATOM 35 C LIG 1 -4.687 0.243 2.733 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -4.973 0.280 4.100 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.975 0.614 5.010 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.693 0.912 4.556 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.404 0.875 3.189 0.00 0.00 +0.006 A ENDBRANCH 27 34 ENDBRANCH 24 27 ENDBRANCH 11 23 TORSDOF 8