REMARK Name = BDB037027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.020 1.309 3.253 0.00 0.00 -0.338 N ATOM 2 H LIG 1 -2.429 0.372 3.373 0.00 0.00 +0.146 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.631 1.942 2.158 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -3.686 1.352 1.472 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -4.335 0.054 1.665 0.00 0.00 +0.256 C ATOM 6 N LIG 1 -5.290 -0.065 0.692 0.00 0.00 -0.222 N ATOM 7 C LIG 1 -5.290 1.021 -0.137 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -5.973 1.227 -1.122 0.00 0.00 -0.270 OA ATOM 9 O LIG 1 -4.028 -0.744 2.533 0.00 0.00 -0.269 OA ATOM 10 C LIG 1 -4.281 1.945 0.371 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -3.893 3.184 -0.096 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -2.866 3.828 0.596 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -2.247 3.216 1.709 0.00 0.00 +0.024 A BRANCH 6 14 ATOM 14 C LIG 1 -6.088 -1.268 0.509 0.00 0.00 +0.171 C ATOM 15 C LIG 1 -7.568 -0.906 0.411 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -8.171 -0.322 1.311 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 -8.203 -1.209 -0.770 0.00 0.00 -0.255 N ATOM 18 H LIG 1 -9.174 -0.934 -0.823 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 -7.627 -1.527 -1.974 0.00 0.00 +0.219 C ATOM 20 O LIG 1 -8.300 -1.570 -3.000 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -6.136 -1.768 -1.983 0.00 0.00 +0.098 C ATOM 22 C LIG 1 -5.615 -2.184 -0.619 0.00 0.00 +0.041 C ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.556 1.175 3.178 0.00 0.00 +0.160 C BRANCH 23 27 ATOM 24 N LIG 1 1.314 -0.660 0.654 0.00 0.00 -0.250 N ATOM 25 N LIG 1 0.050 -0.957 0.316 0.00 0.00 -0.065 NA ATOM 26 N LIG 1 -0.746 -0.344 1.180 0.00 0.00 -0.133 NA ATOM 27 C LIG 1 0.036 0.357 2.069 0.00 0.00 +0.100 A ATOM 28 C LIG 1 1.362 0.157 1.744 0.00 0.00 +0.135 A BRANCH 24 29 ATOM 29 C LIG 1 2.424 -1.192 -0.106 0.00 0.00 +0.167 C BRANCH 29 32 ATOM 30 C LIG 1 5.343 -0.619 -1.338 0.00 0.00 +0.404 C ATOM 31 N LIG 1 4.092 -0.637 -1.908 0.00 0.00 -0.263 N ATOM 32 C LIG 1 2.837 -0.255 -1.248 0.00 0.00 +0.101 C ATOM 33 C LIG 1 1.811 -0.257 -2.396 0.00 0.00 +0.026 C ATOM 34 C LIG 1 2.655 0.019 -3.633 0.00 0.00 +0.021 C ATOM 35 C LIG 1 3.932 -0.753 -3.345 0.00 0.00 +0.111 C ATOM 36 O LIG 1 6.370 -0.881 -1.948 0.00 0.00 -0.226 OA BRANCH 30 37 ATOM 37 O LIG 1 5.287 -0.264 -0.029 0.00 0.00 -0.445 OA BRANCH 37 39 ATOM 38 C LIG 1 7.454 0.881 0.246 0.00 0.00 +0.055 C ATOM 39 C LIG 1 6.491 -0.186 0.777 0.00 0.00 +0.107 C ATOM 40 C LIG 1 5.995 0.247 2.166 0.00 0.00 +0.055 C ATOM 41 C LIG 1 7.163 -1.558 0.904 0.00 0.00 +0.055 C ENDBRANCH 37 39 ENDBRANCH 30 37 ENDBRANCH 29 32 ENDBRANCH 24 29 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 8