REMARK Name = BDB040928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.850 1.788 -2.533 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -1.328 0.877 -1.461 0.00 0.00 +0.066 A ATOM 3 C LIG 1 -1.177 0.945 -0.053 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.530 1.857 0.940 0.00 0.00 +0.083 C ATOM 5 C LIG 1 0.395 0.995 1.822 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -0.443 -0.140 2.478 0.00 0.00 +0.243 C ATOM 7 N LIG 1 -1.403 -0.805 1.674 0.00 0.00 -0.240 N ATOM 8 O LIG 1 -0.169 -0.554 3.607 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -1.684 -0.262 0.407 0.00 0.00 +0.136 A ATOM 10 N LIG 1 -2.432 -0.765 -0.653 0.00 0.00 -0.218 N ATOM 11 N LIG 1 -1.968 -0.245 -1.818 0.00 0.00 -0.170 NA ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 0.003 3.102 0.264 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.903 4.139 -0.054 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.469 5.320 -0.659 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.877 5.484 -0.946 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.297 6.614 -1.528 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.795 4.491 -0.633 0.00 0.00 +0.038 A ATOM 18 C LIG 1 1.361 3.308 -0.027 0.00 0.00 +0.007 A ENDBRANCH 4 12 BRANCH 10 19 ATOM 19 C LIG 1 -3.568 -1.609 -0.672 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.477 -1.607 0.391 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.598 -2.439 0.352 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.829 -3.250 -0.757 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.952 -3.219 -1.841 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -3.829 -2.390 -1.807 0.00 0.00 +0.028 A ENDBRANCH 10 19 BRANCH 5 25 ATOM 25 N LIG 1 1.482 0.317 1.091 0.00 0.00 -0.299 N ATOM 26 H LIG 1 1.203 -0.318 0.353 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.725 0.150 1.660 0.00 0.00 +0.245 C ATOM 28 O LIG 1 3.063 0.680 2.710 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.672 -0.737 0.929 0.00 0.00 +0.037 A ATOM 30 C LIG 1 3.622 -0.893 -0.464 0.00 0.00 +0.025 A ATOM 31 C LIG 1 4.539 -1.732 -1.120 0.00 0.00 +0.056 A ATOM 32 C LIG 1 5.500 -2.418 -0.360 0.00 0.00 +0.012 A ATOM 33 C LIG 1 5.560 -2.252 1.024 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.653 -1.409 1.666 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 4.469 -1.915 -2.617 0.00 0.00 +0.417 C ATOM 36 F LIG 1 4.096 -0.778 -3.268 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.652 -2.294 -3.173 0.00 0.00 -0.166 F ATOM 38 F LIG 1 3.561 -2.864 -2.974 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 5 25 BRANCH 7 39 ATOM 39 C LIG 1 -1.825 -2.118 2.176 0.00 0.00 +0.233 C BRANCH 39 40 ATOM 40 C LIG 1 -2.862 -2.025 3.218 0.00 0.00 +0.082 C ATOM 41 N LIG 1 -3.716 -1.951 4.003 0.00 0.00 -0.195 NA ENDBRANCH 39 40 ENDBRANCH 7 39 TORSDOF 7