REMARK Name = BDB044162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.265 0.680 0.919 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -1.124 0.850 1.422 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.318 0.244 -0.382 0.00 0.00 +0.217 C ATOM 4 O LIG 1 0.701 0.113 -1.057 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.714 0.044 -0.956 0.00 0.00 +0.088 C BRANCH 5 6 ATOM 6 C LIG 1 -2.579 -0.926 -0.131 0.00 0.00 +0.049 C BRANCH 6 7 ATOM 7 C LIG 1 -2.147 -2.377 -0.242 0.00 0.00 -0.039 A ATOM 8 C LIG 1 -1.482 -3.089 0.796 0.00 0.00 -0.015 A ATOM 9 C LIG 1 -1.166 -4.457 0.585 0.00 0.00 -0.018 A ATOM 10 C LIG 1 -0.527 -5.201 1.590 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -0.170 -4.615 2.801 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.455 -3.277 3.024 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -1.487 -5.075 -0.629 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -2.124 -4.369 -1.640 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -1.109 -2.530 2.041 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -2.455 -3.035 -1.446 0.00 0.00 +0.004 A ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 17 ATOM 17 C LIG 1 -2.370 1.433 -1.061 0.00 0.00 +0.109 C BRANCH 17 18 ATOM 18 C LIG 1 -3.491 1.502 -2.085 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -4.144 2.724 -2.202 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -5.111 2.874 -3.294 0.00 0.00 +0.136 C ATOM 21 C LIG 1 -6.133 3.975 -3.003 0.00 0.00 +0.179 C ATOM 22 O LIG 1 -5.486 5.210 -2.674 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 -4.680 5.051 -1.498 0.00 0.00 +0.179 C ATOM 24 C LIG 1 -3.591 3.994 -1.706 0.00 0.00 +0.136 C ATOM 25 O LIG 1 -3.815 0.515 -2.748 0.00 0.00 -0.276 OA ENDBRANCH 17 18 ENDBRANCH 5 17 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C LIG 1 0.974 1.182 1.525 0.00 0.00 +0.165 C BRANCH 26 29 ATOM 27 N LIG 1 2.284 -0.845 1.043 0.00 0.00 -0.308 N ATOM 28 H LIG 1 2.055 -0.574 0.083 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 1.850 0.014 2.035 0.00 0.00 +0.234 C ATOM 30 O LIG 1 2.179 -0.099 3.214 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 3.326 -1.849 1.272 0.00 0.00 +0.113 C BRANCH 31 32 ATOM 32 C LIG 1 4.718 -1.191 1.469 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 5.263 -0.331 0.308 0.00 0.00 -0.015 C ATOM 34 C LIG 1 6.015 0.885 0.864 0.00 0.00 +0.007 C ATOM 35 C LIG 1 6.220 -1.121 -0.587 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 3.331 -3.041 0.281 0.00 0.00 +0.243 C BRANCH 36 37 ATOM 37 C LIG 1 2.695 -2.798 -1.095 0.00 0.00 +0.338 C ATOM 38 O LIG 1 1.825 -3.512 -1.580 0.00 0.00 -0.248 OA BRANCH 37 40 ATOM 39 C LIG 1 2.705 -1.444 -3.011 0.00 0.00 +0.280 C ATOM 40 O LIG 1 3.246 -1.723 -1.717 0.00 0.00 -0.466 OA ENDBRANCH 37 40 ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 O LIG 1 2.667 -4.158 0.907 0.00 0.00 -0.379 OA ATOM 42 H LIG 1 1.711 -4.024 0.751 0.00 0.00 +0.211 HD ENDBRANCH 36 41 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 26 29 BRANCH 26 43 ATOM 43 C LIG 1 0.677 2.167 2.673 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 C LIG 1 -0.207 3.309 2.273 0.00 0.00 +0.038 A ATOM 45 N LIG 1 -0.981 3.994 3.178 0.00 0.00 -0.348 N ATOM 46 H LIG 1 -1.019 3.841 4.176 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 -1.702 4.927 2.487 0.00 0.00 +0.196 A ATOM 48 N LIG 1 -1.425 4.894 1.204 0.00 0.00 -0.244 NA ATOM 49 C LIG 1 -0.462 3.928 1.066 0.00 0.00 +0.133 A ENDBRANCH 43 44 ENDBRANCH 26 43 ENDBRANCH 1 26 TORSDOF 16