REMARK Name = BDB039230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.393 -2.929 -0.866 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -4.860 -1.744 -0.390 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -3.406 -1.651 -0.313 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -2.877 -0.262 -0.059 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.737 0.837 0.161 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -3.217 2.119 0.380 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -1.839 2.353 0.414 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.992 1.257 0.213 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.383 1.107 0.170 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.654 -0.238 -0.026 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -0.465 -0.919 -0.166 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -5.231 0.638 0.100 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -1.488 -0.022 -0.014 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -5.623 -0.802 0.418 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -4.727 -3.832 -1.361 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 2.033 -0.850 -0.105 0.00 0.00 +0.055 C ATOM 17 C LIG 1 2.553 -0.767 -1.553 0.00 0.00 +0.012 C ATOM 18 C LIG 1 3.581 -1.851 -1.855 0.00 0.00 +0.015 C ATOM 19 C LIG 1 2.981 -3.256 -1.715 0.00 0.00 +0.098 C ATOM 20 C LIG 1 1.869 -3.340 -0.657 0.00 0.00 +0.015 C ATOM 21 C LIG 1 2.044 -2.294 0.443 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 4.092 -4.235 -1.407 0.00 0.00 +0.308 C ATOM 23 O LIG 1 4.514 -4.544 -0.305 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 4.653 -4.745 -2.520 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 5.347 -5.348 -2.182 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 -7.333 -4.193 -1.219 0.00 0.00 +0.282 C ATOM 27 O LIG 1 -6.747 -2.987 -0.730 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 1.376 2.177 0.310 0.00 0.00 +0.090 C ATOM 29 C LIG 1 1.241 3.231 -0.795 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 1.364 2.761 1.736 0.00 0.00 +0.063 C BRANCH 30 31 ATOM 31 C LIG 1 2.613 3.540 2.069 0.00 0.00 -0.010 A ATOM 32 C LIG 1 2.648 4.930 1.921 0.00 0.00 +0.127 A ATOM 33 F LIG 1 1.561 5.580 1.481 0.00 0.00 -0.205 F ATOM 34 C LIG 1 3.796 5.660 2.210 0.00 0.00 +0.038 A ATOM 35 C LIG 1 4.939 4.999 2.656 0.00 0.00 +0.003 A ATOM 36 C LIG 1 4.924 3.612 2.808 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.768 2.884 2.516 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7