REMARK Name = BDB044917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.004 1.629 -1.915 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.756 0.277 -1.997 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.644 0.077 -0.960 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.536 0.724 -0.177 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.492 -0.561 -2.856 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.358 -1.167 -0.603 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 -3.816 -0.849 -0.198 0.00 0.00 +0.060 C BRANCH 7 8 ATOM 8 C LIG 1 -3.929 0.102 0.974 0.00 0.00 -0.045 A ATOM 9 C LIG 1 -3.706 -0.351 2.282 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -3.802 0.521 3.380 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -4.126 1.878 3.159 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -4.222 2.751 4.256 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -4.004 2.291 5.555 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.687 0.953 5.774 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.346 2.326 1.848 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -3.586 0.073 4.694 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -4.249 1.448 0.767 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -2.270 -2.334 -1.623 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -2.715 -3.555 -1.011 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 -2.618 -4.243 -1.698 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -3.005 -2.097 -2.970 0.00 0.00 +0.145 C BRANCH 21 22 ATOM 22 O LIG 1 -2.248 -2.789 -3.979 0.00 0.00 -0.389 OA ATOM 23 H LIG 1 -1.406 -2.293 -4.055 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 -4.444 -2.643 -3.031 0.00 0.00 +0.037 C BRANCH 24 25 ATOM 25 C LIG 1 -5.301 -2.022 -4.158 0.00 0.00 -0.015 C ATOM 26 C LIG 1 -4.757 -2.297 -5.560 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -6.741 -2.536 -4.054 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 6 18 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 1.269 1.256 -1.305 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.924 0.748 -1.889 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 1.382 1.120 0.063 0.00 0.00 +0.234 C ATOM 31 O LIG 1 0.477 1.436 0.837 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 2.689 0.452 0.534 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 2.887 0.783 1.941 0.00 0.00 -0.288 N ATOM 34 H LIG 1 2.025 0.782 2.470 0.00 0.00 +0.151 HD ATOM 35 C LIG 1 3.758 1.782 2.289 0.00 0.00 +0.303 C ATOM 36 N LIG 1 3.821 2.062 3.638 0.00 0.00 -0.281 N ATOM 37 C LIG 1 3.103 1.339 4.695 0.00 0.00 +0.137 C ATOM 38 C LIG 1 3.195 2.070 6.039 0.00 0.00 +0.179 C ATOM 39 O LIG 1 4.540 2.290 6.482 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 5.480 2.479 5.413 0.00 0.00 +0.179 C ATOM 41 C LIG 1 4.844 2.995 4.118 0.00 0.00 +0.137 C ATOM 42 O LIG 1 4.463 2.347 1.458 0.00 0.00 -0.253 OA ENDBRANCH 32 33 BRANCH 32 43 ATOM 43 C LIG 1 2.576 -1.068 0.329 0.00 0.00 +0.035 C BRANCH 43 44 ATOM 44 C LIG 1 3.854 -1.860 0.685 0.00 0.00 -0.009 C ATOM 45 C LIG 1 3.635 -3.372 0.461 0.00 0.00 +0.003 C ATOM 46 C LIG 1 4.062 -3.813 -0.935 0.00 0.00 +0.000 C ATOM 47 C LIG 1 5.546 -3.549 -1.192 0.00 0.00 +0.000 C ATOM 48 C LIG 1 6.120 -2.423 -0.333 0.00 0.00 +0.000 C ATOM 49 C LIG 1 5.084 -1.334 -0.082 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 32 43 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 50 ATOM 50 C LIG 1 0.181 2.274 -3.310 0.00 0.00 +0.015 C ATOM 51 C LIG 1 -1.181 2.444 -4.005 0.00 0.00 +0.010 C BRANCH 50 53 ATOM 52 C LIG 1 2.334 3.647 -2.876 0.00 0.00 +0.004 C ATOM 53 C LIG 1 0.859 3.663 -3.250 0.00 0.00 +0.002 C ENDBRANCH 50 53 ENDBRANCH 1 50 TORSDOF 17