REMARK Name = BDB043783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.068 -1.329 -3.980 0.00 0.00 -0.047 A ATOM 2 C LIG 1 -1.824 -0.413 -2.952 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.631 -0.462 -2.224 0.00 0.00 +0.009 A ATOM 4 C LIG 1 0.349 -1.426 -2.501 0.00 0.00 -0.018 A ATOM 5 C LIG 1 0.092 -2.345 -3.531 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -1.100 -2.300 -4.261 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.612 -1.466 -1.746 0.00 0.00 -0.018 A ATOM 8 C LIG 1 2.050 -2.648 -1.125 0.00 0.00 +0.010 A ATOM 9 C LIG 1 3.258 -2.689 -0.420 0.00 0.00 +0.025 A ATOM 10 C LIG 1 4.037 -1.539 -0.318 0.00 0.00 +0.048 A ATOM 11 C LIG 1 3.631 -0.360 -0.938 0.00 0.00 +0.025 A ATOM 12 C LIG 1 2.424 -0.324 -1.640 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 N LIG 1 5.303 -1.573 0.350 0.00 0.00 -0.216 N ATOM 14 H LIG 1 5.276 -2.230 1.134 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 6.597 -2.084 -0.641 0.00 0.00 +0.072 S ATOM 16 O LIG 1 6.441 -1.584 -1.988 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 6.780 -3.493 -0.356 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 7.942 -1.190 0.096 0.00 0.00 +0.109 A ATOM 19 C LIG 1 8.002 0.195 -0.071 0.00 0.00 +0.029 A ATOM 20 C LIG 1 9.062 0.910 0.491 0.00 0.00 +0.010 A ATOM 21 C LIG 1 10.072 0.257 1.219 0.00 0.00 -0.018 A ATOM 22 C LIG 1 9.989 -1.139 1.370 0.00 0.00 +0.010 A ATOM 23 C LIG 1 8.933 -1.865 0.811 0.00 0.00 +0.029 A BRANCH 21 24 ATOM 24 C LIG 1 11.186 1.018 1.808 0.00 0.00 -0.018 A ATOM 25 C LIG 1 11.989 1.853 1.017 0.00 0.00 +0.012 A ATOM 26 C LIG 1 13.038 2.585 1.583 0.00 0.00 +0.046 A ATOM 27 C LIG 1 13.308 2.503 2.950 0.00 0.00 +0.120 A ATOM 28 C LIG 1 12.523 1.673 3.747 0.00 0.00 +0.046 A ATOM 29 C LIG 1 11.472 0.940 3.179 0.00 0.00 +0.012 A BRANCH 27 30 ATOM 30 O LIG 1 14.354 3.275 3.375 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 14.610 3.296 4.773 0.00 0.00 +0.277 C ENDBRANCH 27 30 ENDBRANCH 21 24 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 C LIG 1 -3.351 -1.272 -4.770 0.00 0.00 +0.035 C BRANCH 32 33 ATOM 33 C LIG 1 -4.346 -2.386 -4.418 0.00 0.00 +0.012 C BRANCH 33 34 ATOM 34 C LIG 1 -4.909 -2.309 -2.997 0.00 0.00 +0.077 C BRANCH 34 40 ATOM 35 N LIG 1 -7.066 -1.055 -3.205 0.00 0.00 -0.280 N ATOM 36 C LIG 1 -7.531 0.187 -2.836 0.00 0.00 +0.347 A ATOM 37 O LIG 1 -8.670 0.611 -2.953 0.00 0.00 -0.245 OA ATOM 38 N LIG 1 -6.431 0.836 -2.278 0.00 0.00 -0.209 N ATOM 39 N LIG 1 -5.344 -0.005 -2.248 0.00 0.00 -0.153 NA ATOM 40 C LIG 1 -5.782 -1.101 -2.800 0.00 0.00 +0.134 A BRANCH 35 42 ATOM 41 C LIG 1 -8.612 -2.876 -2.624 0.00 0.00 +0.027 C ATOM 42 C LIG 1 -7.921 -2.101 -3.734 0.00 0.00 +0.125 C ENDBRANCH 35 42 BRANCH 38 43 ATOM 43 C LIG 1 -6.456 2.124 -1.631 0.00 0.00 +0.184 C BRANCH 43 44 ATOM 44 C LIG 1 -6.846 2.025 -0.178 0.00 0.00 -0.026 A ATOM 45 C LIG 1 -5.892 1.718 0.797 0.00 0.00 +0.006 A ATOM 46 C LIG 1 -6.254 1.608 2.145 0.00 0.00 +0.004 A ATOM 47 C LIG 1 -7.582 1.793 2.562 0.00 0.00 -0.042 A ATOM 48 C LIG 1 -8.533 2.090 1.567 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -8.175 2.200 0.219 0.00 0.00 +0.006 A BRANCH 47 50 ATOM 50 C LIG 1 -8.016 1.676 4.033 0.00 0.00 -0.013 C ATOM 51 C LIG 1 -8.607 3.022 4.506 0.00 0.00 +0.015 C ATOM 52 C LIG 1 -6.863 1.317 4.999 0.00 0.00 +0.015 C ATOM 53 C LIG 1 -9.088 0.572 4.175 0.00 0.00 +0.015 C ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 38 43 ENDBRANCH 34 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 14