REMARK Name = BDB042132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.092 0.672 -0.619 0.00 0.00 -0.282 N ATOM 2 C LIG 1 5.285 -0.345 0.299 0.00 0.00 +0.248 C ATOM 3 O LIG 1 6.224 -0.521 1.048 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 4.093 -1.196 0.249 0.00 0.00 +0.044 A ATOM 5 C LIG 1 3.188 -0.621 -0.641 0.00 0.00 -0.018 A ATOM 6 C LIG 1 1.964 -1.220 -0.878 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.653 -2.411 -0.192 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.598 -2.966 0.696 0.00 0.00 +0.129 A ATOM 9 F LIG 1 2.313 -4.109 1.338 0.00 0.00 -0.205 F ATOM 10 C LIG 1 3.830 -2.364 0.933 0.00 0.00 +0.052 A ATOM 11 C LIG 1 3.754 0.643 -1.195 0.00 0.00 +0.144 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 9.225 2.430 1.731 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 8.280 2.223 0.971 0.00 0.00 +0.219 C ATOM 14 N LIG 1 7.085 2.864 1.160 0.00 0.00 -0.255 N ATOM 15 H LIG 1 7.030 3.439 1.989 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 5.916 2.715 0.459 0.00 0.00 +0.240 C ATOM 17 O LIG 1 4.875 3.240 0.855 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 5.959 1.833 -0.790 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.374 1.536 -1.279 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.375 1.248 -0.175 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 0.334 -3.116 -0.431 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 N LIG 1 -0.827 -2.219 -0.348 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -2.048 -2.869 -0.836 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -3.268 -1.907 -0.850 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.221 -0.802 0.142 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.502 -1.277 1.339 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -1.044 -1.711 1.024 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.579 -0.280 0.462 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -4.559 0.906 1.432 0.00 0.00 -0.023 A ATOM 30 C LIG 1 -5.507 0.991 2.460 0.00 0.00 +0.025 A ATOM 31 C LIG 1 -5.474 2.085 3.312 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -4.578 3.089 3.214 0.00 0.00 -0.263 NA ATOM 33 C LIG 1 -3.680 3.000 2.211 0.00 0.00 +0.111 A ATOM 34 C LIG 1 -3.632 1.950 1.308 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.404 0.094 -0.778 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -6.724 -0.371 -0.908 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -7.496 -0.027 -2.020 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.962 0.790 -3.014 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.658 1.264 -2.899 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.885 0.921 -1.788 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6