REMARK Name = BDB044726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.789 -2.052 0.172 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -1.228 -0.778 0.452 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.487 -0.076 0.416 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.547 -2.960 -0.159 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.729 -2.226 0.317 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C LIG 1 1.123 -2.337 1.794 0.00 0.00 +0.041 C BRANCH 6 7 ATOM 7 C LIG 1 0.515 -3.533 2.536 0.00 0.00 +0.003 C BRANCH 7 9 ATOM 8 C LIG 1 2.308 -5.217 1.850 0.00 0.00 +0.004 C ATOM 9 C LIG 1 0.822 -4.907 1.934 0.00 0.00 -0.003 C ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 O LIG 1 1.262 -1.043 -0.300 0.00 0.00 -0.355 OA BRANCH 10 11 ATOM 11 C LIG 1 2.678 -1.021 -0.504 0.00 0.00 +0.209 C BRANCH 11 12 ATOM 12 C LIG 1 3.414 -0.238 0.615 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.806 -0.286 0.668 0.00 0.00 -0.299 N ATOM 14 C LIG 1 5.472 0.529 1.685 0.00 0.00 +0.110 C ATOM 15 C LIG 1 6.914 0.835 1.309 0.00 0.00 +0.050 C ATOM 16 C LIG 1 7.739 -0.444 1.114 0.00 0.00 +0.124 C ATOM 17 C LIG 1 6.875 -1.635 0.680 0.00 0.00 +0.050 C ATOM 18 C LIG 1 5.662 -1.178 -0.121 0.00 0.00 +0.110 C ATOM 19 O LIG 1 2.774 0.404 1.456 0.00 0.00 -0.273 OA BRANCH 16 20 ATOM 20 O LIG 1 8.725 -0.239 0.094 0.00 0.00 -0.351 OA BRANCH 20 21 ATOM 21 C LIG 1 9.842 0.533 0.526 0.00 0.00 +0.322 C BRANCH 21 22 ATOM 22 O LIG 1 10.592 -0.163 1.512 0.00 0.00 -0.357 OA ATOM 23 C LIG 1 11.748 0.568 1.895 0.00 0.00 +0.196 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 2.932 -0.401 -1.892 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 2.394 1.003 -2.067 0.00 0.00 -0.044 A ATOM 26 C LIG 1 1.075 1.206 -2.499 0.00 0.00 +0.004 A ATOM 27 C LIG 1 0.567 2.498 -2.646 0.00 0.00 +0.000 A ATOM 28 C LIG 1 1.371 3.598 -2.360 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.683 3.409 -1.929 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.194 2.118 -1.783 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 -2.618 -0.336 0.313 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 -2.830 0.922 1.180 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 -2.364 0.802 2.650 0.00 0.00 -0.009 C ATOM 34 C LIG 1 -2.541 2.159 3.364 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -2.640 2.052 4.888 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -1.937 0.814 5.422 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -2.538 -0.468 4.844 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -3.086 -0.308 3.423 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -2.958 -0.126 -1.203 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 O LIG 1 -3.092 -1.397 -1.853 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 -2.580 -2.065 -1.349 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -4.258 0.650 -1.474 0.00 0.00 +0.046 C BRANCH 42 43 ATOM 43 C LIG 1 -4.457 1.078 -2.951 0.00 0.00 +0.080 C BRANCH 43 44 ATOM 44 C LIG 1 -5.532 2.167 -3.020 0.00 0.00 +0.217 C ATOM 45 N LIG 1 -6.769 1.825 -2.538 0.00 0.00 -0.308 N ATOM 46 H LIG 1 -6.880 0.963 -2.018 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -5.299 3.274 -3.502 0.00 0.00 -0.275 OA BRANCH 45 48 ATOM 48 C LIG 1 -7.842 2.788 -2.447 0.00 0.00 +0.182 C BRANCH 48 49 ATOM 49 C LIG 1 -9.107 2.090 -2.740 0.00 0.00 +0.166 A ATOM 50 N LIG 1 -9.608 1.946 -4.001 0.00 0.00 -0.241 N ATOM 51 H LIG 1 -9.243 2.266 -4.889 0.00 0.00 +0.192 HD ATOM 52 N LIG 1 -10.750 1.248 -3.960 0.00 0.00 -0.047 NA ATOM 53 N LIG 1 -10.933 0.959 -2.679 0.00 0.00 -0.023 NA ATOM 54 N LIG 1 -9.919 1.474 -1.907 0.00 0.00 -0.112 NA ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 -4.680 -0.050 -3.995 0.00 0.00 -0.005 C ATOM 56 C LIG 1 -4.850 0.518 -5.411 0.00 0.00 +0.008 C ATOM 57 C LIG 1 -5.828 -1.014 -3.689 0.00 0.00 +0.008 C ENDBRANCH 43 55 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 31 39 ENDBRANCH 2 31 TORSDOF 23