REMARK Name = BDB003971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.916 -0.786 1.055 0.00 0.00 -0.292 N ATOM 2 C LIG 1 -3.886 -1.755 1.330 0.00 0.00 +0.070 A ATOM 3 C LIG 1 -5.136 -1.131 1.300 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -6.297 -1.845 1.524 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -6.175 -3.215 1.785 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -4.913 -3.838 1.813 0.00 0.00 +0.002 A ATOM 7 N LIG 1 -4.935 0.232 1.006 0.00 0.00 -0.280 N ATOM 8 C LIG 1 -3.746 -3.105 1.582 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -3.554 0.447 0.818 0.00 0.00 +0.331 A ATOM 10 O LIG 1 -3.010 1.490 0.496 0.00 0.00 -0.246 OA ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -5.983 1.211 0.792 0.00 0.00 +0.178 C ATOM 12 C LIG 1 -5.864 2.424 1.736 0.00 0.00 +0.242 C ATOM 13 O LIG 1 -5.427 2.359 2.883 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 -6.468 3.573 1.285 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -6.715 4.195 2.047 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -5.897 4.362 0.321 0.00 0.00 +0.219 C ATOM 17 O LIG 1 -6.133 5.570 0.317 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 -4.883 3.752 -0.617 0.00 0.00 +0.096 C ATOM 19 C LIG 1 -5.306 2.504 -1.380 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -6.257 1.540 -0.679 0.00 0.00 +0.035 C ENDBRANCH 7 11 BRANCH 1 21 ATOM 21 C LIG 1 -1.501 -1.020 0.915 0.00 0.00 +0.127 C BRANCH 21 22 ATOM 22 C LIG 1 -1.137 -1.460 -0.504 0.00 0.00 +0.022 C BRANCH 22 23 ATOM 23 C LIG 1 0.372 -1.578 -0.734 0.00 0.00 +0.002 C BRANCH 23 24 ATOM 24 C LIG 1 1.026 -2.670 0.111 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 2.477 -2.979 -0.279 0.00 0.00 +0.002 C BRANCH 25 26 ATOM 26 C LIG 1 3.458 -1.823 -0.061 0.00 0.00 +0.019 C BRANCH 26 27 ATOM 27 C LIG 1 3.715 -1.009 -1.330 0.00 0.00 +0.107 C BRANCH 27 29 ATOM 28 C LIG 1 5.987 -0.081 -1.084 0.00 0.00 +0.401 C ATOM 29 N LIG 1 4.634 0.077 -1.082 0.00 0.00 -0.281 N ATOM 30 H LIG 1 4.296 0.975 -0.764 0.00 0.00 +0.152 HD ATOM 31 O LIG 1 6.571 -1.117 -1.354 0.00 0.00 -0.226 OA BRANCH 28 32 ATOM 32 O LIG 1 6.558 1.092 -0.730 0.00 0.00 -0.445 OA BRANCH 32 34 ATOM 33 C LIG 1 8.575 0.294 0.438 0.00 0.00 +0.055 C ATOM 34 C LIG 1 8.000 1.217 -0.643 0.00 0.00 +0.107 C ATOM 35 C LIG 1 8.664 0.986 -2.006 0.00 0.00 +0.055 C ATOM 36 C LIG 1 8.241 2.675 -0.222 0.00 0.00 +0.055 C ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 11