REMARK Name = BDB050590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.689 -0.390 0.218 0.00 0.00 +0.049 A ATOM 2 N LIG 1 0.948 -1.691 -0.153 0.00 0.00 -0.339 N ATOM 3 H LIG 1 1.843 -2.152 -0.095 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -0.192 -2.298 -0.599 0.00 0.00 +0.139 A ATOM 5 C LIG 1 -1.228 -1.374 -0.536 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -2.507 -1.802 -0.958 0.00 0.00 -0.006 A ATOM 7 C LIG 1 -2.617 -3.131 -1.396 0.00 0.00 +0.029 A ATOM 8 C LIG 1 -1.491 -3.943 -1.405 0.00 0.00 +0.114 A ATOM 9 N LIG 1 -0.252 -3.575 -1.016 0.00 0.00 -0.237 NA ATOM 10 C LIG 1 -0.660 -0.174 -0.016 0.00 0.00 +0.038 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.421 0.974 2.876 0.00 0.00 +0.044 C ATOM 12 C LIG 1 1.619 1.147 1.980 0.00 0.00 -0.041 A ATOM 13 C LIG 1 1.730 0.497 0.736 0.00 0.00 +0.002 A ATOM 14 C LIG 1 2.884 0.698 -0.042 0.00 0.00 +0.015 A ATOM 15 C LIG 1 3.926 1.533 0.390 0.00 0.00 -0.033 A ATOM 16 C LIG 1 3.793 2.191 1.616 0.00 0.00 +0.005 A ATOM 17 C LIG 1 2.653 2.001 2.400 0.00 0.00 +0.004 A BRANCH 15 18 ATOM 18 C LIG 1 5.152 1.741 -0.473 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 N LIG 1 5.806 0.481 -0.857 0.00 0.00 -0.294 NA ATOM 20 C LIG 1 6.481 -0.189 0.276 0.00 0.00 +0.113 C ATOM 21 C LIG 1 8.001 0.035 0.304 0.00 0.00 +0.175 C ATOM 22 O LIG 1 8.663 -0.421 -0.884 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 7.821 -0.390 -2.045 0.00 0.00 +0.175 C ATOM 24 C LIG 1 6.754 0.711 -1.968 0.00 0.00 +0.113 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 1 13 BRANCH 6 25 ATOM 25 C LIG 1 -3.653 -0.891 -0.923 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -4.779 -1.181 -0.132 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -5.907 -0.330 -0.074 0.00 0.00 -0.027 A ATOM 28 C LIG 1 -5.885 0.849 -0.847 0.00 0.00 +0.055 A ATOM 29 C LIG 1 -4.766 1.143 -1.643 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -3.666 0.283 -1.681 0.00 0.00 +0.010 A BRANCH 27 31 ATOM 31 C LIG 1 -7.059 -0.760 0.828 0.00 0.00 +0.014 C ATOM 32 C LIG 1 -7.296 0.203 1.994 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -8.348 -1.046 0.054 0.00 0.00 +0.012 C ENDBRANCH 27 31 BRANCH 28 34 ATOM 34 C LIG 1 -6.966 1.793 -0.870 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -7.829 2.570 -0.903 0.00 0.00 -0.191 NA ENDBRANCH 28 34 ENDBRANCH 6 25 TORSDOF 6