REMARK Name = BDB045047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.022 0.771 1.167 0.00 0.00 +0.224 C ATOM 2 N LIG 1 0.214 -0.087 0.089 0.00 0.00 -0.256 N ATOM 3 H LIG 1 -0.573 -0.653 -0.187 0.00 0.00 +0.158 HD ATOM 4 O LIG 1 0.889 1.511 1.630 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.326 -0.168 -0.707 0.00 0.00 +0.188 C ATOM 6 N LIG 1 1.300 -1.009 -1.680 0.00 0.00 -0.270 NA ATOM 7 H LIG 1 0.418 -1.518 -1.713 0.00 0.00 +0.190 HD BRANCH 5 8 ATOM 8 N LIG 1 2.384 0.636 -0.450 0.00 0.00 -0.354 N ATOM 9 H LIG 1 2.345 1.131 0.442 0.00 0.00 +0.163 HD BRANCH 8 10 ATOM 10 C LIG 1 3.716 0.400 -0.950 0.00 0.00 +0.151 C BRANCH 10 11 ATOM 11 C LIG 1 4.498 -0.452 0.019 0.00 0.00 -0.028 A ATOM 12 C LIG 1 5.153 0.126 1.114 0.00 0.00 +0.007 A ATOM 13 C LIG 1 5.875 -0.670 2.011 0.00 0.00 +0.023 A ATOM 14 C LIG 1 5.983 -2.048 1.815 0.00 0.00 +0.025 A ATOM 15 C LIG 1 5.265 -2.633 0.770 0.00 0.00 +0.023 A ATOM 16 C LIG 1 4.544 -1.843 -0.132 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 N LIG 1 6.613 -2.849 2.776 0.00 0.00 -0.358 N ATOM 18 H LIG 1 6.903 -3.756 2.427 0.00 0.00 +0.142 HD ATOM 19 H LIG 1 7.351 -2.373 3.286 0.00 0.00 +0.142 HD ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 8 ENDBRANCH 2 5 BRANCH 1 20 ATOM 20 C LIG 1 -1.355 0.667 1.800 0.00 0.00 +0.131 C BRANCH 20 24 ATOM 21 C LIG 1 -4.597 1.237 -1.025 0.00 0.00 +0.161 A ATOM 22 C LIG 1 -4.417 -0.001 -0.388 0.00 0.00 +0.162 A ATOM 23 C LIG 1 -3.387 -0.170 0.547 0.00 0.00 +0.053 A ATOM 24 C LIG 1 -2.485 0.865 0.819 0.00 0.00 -0.035 A ATOM 25 C LIG 1 -2.646 2.086 0.157 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -3.690 2.269 -0.756 0.00 0.00 +0.049 A BRANCH 21 28 ATOM 27 C LIG 1 -6.085 2.692 -2.190 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -5.659 1.369 -1.881 0.00 0.00 -0.491 OA ENDBRANCH 21 28 BRANCH 22 29 ATOM 29 O LIG 1 -5.214 -1.110 -0.540 0.00 0.00 -0.491 OA ATOM 30 C LIG 1 -5.612 -1.396 -1.879 0.00 0.00 +0.277 C ENDBRANCH 22 29 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 9