REMARK Name = BDB033860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.854 0.822 0.484 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -2.073 0.799 1.134 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.093 0.918 2.140 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.761 0.818 -0.742 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -3.339 0.940 0.403 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.600 -0.242 -0.573 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.047 -1.442 -0.172 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -2.670 -1.496 0.761 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -4.350 -0.146 -1.544 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.287 -2.677 -0.893 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -2.068 -3.607 -0.917 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -0.867 -3.323 -0.257 0.00 0.00 +0.006 A ATOM 13 C LIG 1 0.198 -4.230 -0.284 0.00 0.00 +0.000 A ATOM 14 C LIG 1 0.098 -5.413 -1.011 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -1.070 -5.692 -1.716 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.142 -4.800 -1.667 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -4.545 -3.332 -0.325 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -4.518 -4.085 0.861 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -5.690 -4.648 1.374 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.902 -4.457 0.717 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.946 -3.712 -0.460 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.778 -3.149 -0.976 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -3.494 2.292 -0.312 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.296 3.534 0.567 0.00 0.00 +0.004 C BRANCH 24 25 ATOM 25 C LIG 1 -4.367 3.691 1.650 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -4.218 4.981 2.479 0.00 0.00 +0.084 C BRANCH 26 27 ATOM 27 N LIG 1 -5.012 6.128 2.010 0.00 0.00 -0.308 NA ATOM 28 C LIG 1 -4.911 7.231 2.968 0.00 0.00 +0.104 C ATOM 29 C LIG 1 -4.631 6.589 0.679 0.00 0.00 +0.104 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 0.377 0.892 1.413 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 0.598 2.328 1.910 0.00 0.00 +0.018 C ATOM 32 C LIG 1 1.716 2.450 2.948 0.00 0.00 +0.006 C ATOM 33 C LIG 1 2.087 3.933 2.953 0.00 0.00 +0.000 C ATOM 34 C LIG 1 1.516 4.526 1.666 0.00 0.00 +0.000 C ATOM 35 C LIG 1 1.040 3.334 0.845 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 37 ATOM 36 C LIG 1 2.033 -0.892 0.930 0.00 0.00 +0.234 C ATOM 37 N LIG 1 1.526 0.367 0.686 0.00 0.00 -0.302 N ATOM 38 H LIG 1 1.625 0.701 -0.278 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 1.686 -1.573 1.893 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 3.099 -1.382 -0.068 0.00 0.00 +0.163 C BRANCH 40 42 ATOM 41 C LIG 1 2.059 -0.700 -2.256 0.00 0.00 +0.213 C ATOM 42 N LIG 1 2.496 -1.662 -1.374 0.00 0.00 -0.304 N ATOM 43 H LIG 1 2.356 -2.637 -1.616 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 2.157 0.500 -2.023 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 45 C LIG 1 0.721 -0.248 -4.340 0.00 0.00 +0.013 C ATOM 46 C LIG 1 1.487 -1.277 -3.534 0.00 0.00 +0.092 C ENDBRANCH 41 46 ENDBRANCH 40 42 BRANCH 40 47 ATOM 47 C LIG 1 4.318 -0.442 -0.083 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 5.529 -1.073 -0.730 0.00 0.00 -0.045 A ATOM 49 C LIG 1 6.365 -1.934 0.002 0.00 0.00 +0.012 A ATOM 50 C LIG 1 7.485 -2.538 -0.592 0.00 0.00 -0.018 A ATOM 51 C LIG 1 7.771 -2.276 -1.950 0.00 0.00 -0.018 A ATOM 52 C LIG 1 8.896 -2.873 -2.541 0.00 0.00 +0.008 A ATOM 53 C LIG 1 9.729 -3.718 -1.806 0.00 0.00 +0.001 A ATOM 54 C LIG 1 9.444 -3.979 -0.469 0.00 0.00 +0.001 A ATOM 55 C LIG 1 6.927 -1.423 -2.678 0.00 0.00 +0.009 A ATOM 56 C LIG 1 8.329 -3.394 0.135 0.00 0.00 +0.008 A ATOM 57 C LIG 1 5.817 -0.827 -2.076 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 36 40 ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 18