REMARK Name = BDB010224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.949 -1.499 -0.060 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.824 -0.735 -0.346 0.00 0.00 -0.303 N ATOM 3 C LIG 1 0.220 -1.212 0.424 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.318 -2.311 1.065 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.369 -3.122 1.885 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 1.651 -2.747 1.999 0.00 0.00 +0.203 A ATOM 7 N LIG 1 2.265 -1.699 1.418 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 1.559 -0.880 0.613 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.628 -2.485 0.749 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.652 -3.037 0.450 0.00 0.00 +0.028 C ATOM 11 C LIG 1 -4.040 -2.479 -0.839 0.00 0.00 +0.073 C ATOM 12 N LIG 1 -3.178 -1.300 -0.616 0.00 0.00 -0.298 N ATOM 13 C LIG 1 -3.772 0.037 -0.722 0.00 0.00 +0.108 C ATOM 14 C LIG 1 -5.284 0.032 -0.521 0.00 0.00 +0.019 C ATOM 15 C LIG 1 -6.004 -0.959 -1.431 0.00 0.00 +0.003 C ATOM 16 C LIG 1 -5.116 -2.120 -1.873 0.00 0.00 +0.022 C ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 C LIG 1 2.476 -3.598 2.886 0.00 0.00 +0.220 A ATOM 18 N LIG 1 1.913 -4.663 3.482 0.00 0.00 -0.269 N ATOM 19 H LIG 1 0.958 -4.972 3.398 0.00 0.00 +0.174 HD ATOM 20 C LIG 1 2.867 -5.247 4.217 0.00 0.00 +0.440 A ATOM 21 O LIG 1 2.733 -6.247 4.904 0.00 0.00 -0.221 OA ATOM 22 O LIG 1 4.029 -4.530 4.070 0.00 0.00 -0.295 OA ATOM 23 N LIG 1 3.727 -3.447 3.182 0.00 0.00 -0.051 NA ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 N LIG 1 2.164 0.215 0.015 0.00 0.00 -0.324 N ATOM 25 H LIG 1 1.545 1.008 -0.099 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 3.509 0.597 0.459 0.00 0.00 +0.072 C ATOM 27 C LIG 1 3.418 1.383 1.771 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 4.141 1.494 -0.623 0.00 0.00 +0.009 C ATOM 29 C LIG 1 5.672 1.745 -0.523 0.00 0.00 +0.005 C ATOM 30 C LIG 1 5.876 0.581 -1.510 0.00 0.00 +0.001 C ATOM 31 C LIG 1 4.433 0.816 -1.992 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 -0.670 0.191 -1.460 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 C LIG 1 -0.666 1.660 -1.085 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -0.373 2.591 -2.095 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -0.331 3.961 -1.824 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.591 4.439 -0.533 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.879 3.515 0.480 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.921 2.144 0.207 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -0.522 5.917 -0.232 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -0.866 6.694 -1.296 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.729 6.310 0.132 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.346 6.293 0.785 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8