REMARK Name = BDB030533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.505 0.865 -0.431 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.875 0.751 -0.296 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.492 1.251 0.788 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.587 0.086 -1.292 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -0.948 -0.438 -2.359 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.378 -0.263 -2.413 0.00 0.00 +0.225 A ATOM 7 N LIG 1 1.139 0.368 -1.507 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.221 1.592 0.518 0.00 0.00 -0.326 N ATOM 9 H LIG 1 0.831 1.509 1.463 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.682 1.606 0.518 0.00 0.00 +0.119 C BRANCH 10 14 ATOM 11 N LIG 1 5.410 -0.870 -0.267 0.00 0.00 -0.294 NA ATOM 12 C LIG 1 5.619 0.525 0.159 0.00 0.00 +0.086 C ATOM 13 C LIG 1 4.879 0.800 1.469 0.00 0.00 +0.033 C ATOM 14 C LIG 1 3.357 0.497 1.384 0.00 0.00 +0.064 C ATOM 15 C LIG 1 3.177 -0.915 0.785 0.00 0.00 +0.033 C ATOM 16 C LIG 1 3.979 -1.123 -0.501 0.00 0.00 +0.086 C BRANCH 14 17 ATOM 17 C LIG 1 2.776 0.530 2.810 0.00 0.00 +0.218 C ATOM 18 O LIG 1 1.851 1.259 3.158 0.00 0.00 -0.275 OA ATOM 19 N LIG 1 3.319 -0.317 3.732 0.00 0.00 -0.329 N ATOM 20 H LIG 1 2.895 -0.330 4.651 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 3.983 -1.044 3.505 0.00 0.00 +0.145 HD ENDBRANCH 14 17 BRANCH 11 22 ATOM 22 C LIG 1 6.166 -1.143 -1.523 0.00 0.00 +0.180 C BRANCH 22 26 ATOM 23 N LIG 1 7.990 -1.905 -0.089 0.00 0.00 -0.328 N ATOM 24 H LIG 1 8.959 -1.884 0.196 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 7.269 -1.949 0.623 0.00 0.00 +0.145 HD ATOM 26 C LIG 1 7.668 -1.251 -1.248 0.00 0.00 +0.225 C ATOM 27 O LIG 1 8.533 -0.839 -2.011 0.00 0.00 -0.275 OA ENDBRANCH 22 26 ENDBRANCH 11 22 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 28 ATOM 28 N LIG 1 -2.999 -0.088 -1.170 0.00 0.00 -0.305 N BRANCH 28 29 ATOM 29 C LIG 1 -3.597 -1.141 -2.029 0.00 0.00 +0.075 C ATOM 30 C LIG 1 -3.374 -2.599 -1.720 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -4.734 -1.998 -1.537 0.00 0.00 +0.024 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 -3.698 1.211 -1.214 0.00 0.00 +0.142 C BRANCH 32 33 ATOM 33 C LIG 1 -5.000 1.161 -0.440 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -4.986 0.998 0.953 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -6.181 0.955 1.675 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -7.414 1.069 1.019 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -7.426 1.236 -0.374 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -6.232 1.280 -1.097 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -8.711 1.034 1.787 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -9.314 2.255 1.842 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -9.628 0.192 1.232 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -8.571 0.629 3.080 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 4 28 TORSDOF 11