REMARK Name = BDB041021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.280 -0.534 0.457 0.00 0.00 +0.171 C ATOM 2 C LIG 1 -0.432 0.235 -0.688 0.00 0.00 +0.083 C ATOM 3 C LIG 1 -1.925 0.153 -0.548 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.010 0.905 -1.061 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -4.183 0.433 -0.626 0.00 0.00 -0.170 NA ATOM 6 N LIG 1 -3.897 -0.730 0.016 0.00 0.00 -0.218 N ATOM 7 C LIG 1 -3.005 2.093 -1.954 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.522 -0.870 0.158 0.00 0.00 +0.133 A ATOM 9 N LIG 1 -1.828 -1.837 0.850 0.00 0.00 -0.268 N ATOM 10 H LIG 1 -2.280 -2.625 1.294 0.00 0.00 +0.156 HD ATOM 11 C LIG 1 -0.457 -1.836 0.855 0.00 0.00 +0.240 C ATOM 12 O LIG 1 0.152 -2.835 1.250 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 13 ATOM 13 C LIG 1 -0.054 1.707 -0.744 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.305 2.588 0.324 0.00 0.00 +0.005 A ATOM 15 C LIG 1 0.084 3.929 0.254 0.00 0.00 +0.019 A ATOM 16 C LIG 1 0.735 4.411 -0.883 0.00 0.00 +0.052 A ATOM 17 C LIG 1 0.994 3.548 -1.951 0.00 0.00 +0.019 A ATOM 18 C LIG 1 0.606 2.207 -1.881 0.00 0.00 +0.005 A BRANCH 16 19 ATOM 19 C LIG 1 1.138 5.785 -0.955 0.00 0.00 +0.099 C ATOM 20 N LIG 1 1.456 6.899 -1.021 0.00 0.00 -0.191 NA ENDBRANCH 16 19 ENDBRANCH 2 13 BRANCH 6 21 ATOM 21 C LIG 1 -4.963 -1.592 0.407 0.00 0.00 +0.067 A ATOM 22 C LIG 1 -6.251 -1.050 0.552 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -7.321 -1.859 0.941 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -7.119 -3.218 1.168 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.853 -3.771 0.992 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.777 -2.965 0.606 0.00 0.00 +0.028 A ENDBRANCH 6 21 BRANCH 1 28 ATOM 27 C LIG 1 2.727 -0.098 0.408 0.00 0.00 +0.245 C ATOM 28 N LIG 1 1.660 -0.921 0.118 0.00 0.00 -0.299 N ATOM 29 H LIG 1 1.841 -1.922 0.134 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 2.600 1.033 0.860 0.00 0.00 -0.270 OA BRANCH 27 34 ATOM 31 C LIG 1 7.615 -0.001 1.451 0.00 0.00 +0.044 C ATOM 32 C LIG 1 6.462 -0.618 0.717 0.00 0.00 -0.050 A ATOM 33 C LIG 1 5.165 -0.116 0.887 0.00 0.00 +0.016 A ATOM 34 C LIG 1 4.085 -0.670 0.184 0.00 0.00 +0.037 A ATOM 35 C LIG 1 4.313 -1.714 -0.721 0.00 0.00 +0.013 A ATOM 36 C LIG 1 5.606 -2.208 -0.904 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.674 -1.662 -0.191 0.00 0.00 +0.003 A ENDBRANCH 27 34 ENDBRANCH 1 28 TORSDOF 5