REMARK Name = BDB010164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.014 -0.377 0.770 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.666 -0.717 0.674 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.061 -1.464 1.673 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.234 -1.754 1.372 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.463 -1.192 0.209 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.680 -1.868 2.792 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.945 -1.449 2.844 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.368 -0.450 -0.200 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.637 -0.739 1.909 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.627 -1.232 -0.502 0.00 0.00 -0.300 N ATOM 11 C LIG 1 3.832 -1.453 0.328 0.00 0.00 +0.114 C ATOM 12 C LIG 1 5.120 -1.369 -0.523 0.00 0.00 -0.019 C ATOM 13 C LIG 1 6.330 -1.672 0.379 0.00 0.00 +0.012 C ATOM 14 C LIG 1 5.295 0.057 -1.084 0.00 0.00 +0.012 C ATOM 15 C LIG 1 5.074 -2.394 -1.685 0.00 0.00 +0.009 C ATOM 16 C LIG 1 3.694 -3.024 -1.870 0.00 0.00 +0.019 C ATOM 17 C LIG 1 2.584 -1.986 -1.771 0.00 0.00 +0.108 C ENDBRANCH 5 10 BRANCH 1 18 ATOM 18 N LIG 1 -2.695 0.268 -0.248 0.00 0.00 -0.324 N ATOM 19 H LIG 1 -2.412 -0.087 -1.155 0.00 0.00 +0.148 HD BRANCH 18 21 ATOM 20 C LIG 1 -4.479 1.562 0.891 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -4.135 0.549 -0.198 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 C LIG 1 -5.003 -0.704 -0.094 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -4.884 -1.729 -1.258 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -6.398 -1.975 -1.100 0.00 0.00 +0.001 C ATOM 25 C LIG 1 -6.493 -0.553 -0.513 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 7 26 ATOM 26 C LIG 1 -2.752 -1.805 4.066 0.00 0.00 +0.375 C ATOM 27 O LIG 1 -2.372 -2.453 5.025 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 -4.015 -1.298 3.965 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 -4.095 -0.809 3.113 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 0.384 0.567 -1.240 0.00 0.00 +0.160 C BRANCH 30 31 ATOM 31 C LIG 1 0.568 1.955 -0.671 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -0.489 2.874 -0.659 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -0.314 4.154 -0.126 0.00 0.00 +0.013 A ATOM 34 C LIG 1 0.922 4.541 0.411 0.00 0.00 +0.055 A ATOM 35 C LIG 1 1.983 3.627 0.389 0.00 0.00 +0.013 A ATOM 36 C LIG 1 1.808 2.348 -0.144 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 1.118 5.930 0.968 0.00 0.00 +0.417 C ATOM 38 F LIG 1 2.006 5.973 2.001 0.00 0.00 -0.166 F ATOM 39 F LIG 1 1.592 6.798 0.032 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.032 6.485 1.444 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 9