REMARK Name = BDB010405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.954 -1.859 1.115 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.507 -0.577 0.849 0.00 0.00 -0.307 N ATOM 3 C LIG 1 0.809 -0.502 1.259 0.00 0.00 +0.129 A ATOM 4 C LIG 1 1.075 -1.776 1.740 0.00 0.00 +0.185 A ATOM 5 N LIG 1 2.251 -2.162 2.259 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 3.142 -1.163 2.278 0.00 0.00 +0.203 A ATOM 7 N LIG 1 2.978 0.100 1.846 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 1.802 0.475 1.305 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.005 -2.597 1.638 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.441 -3.969 -0.811 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -2.397 -3.653 0.353 0.00 0.00 +0.083 C ATOM 12 N LIG 1 -2.241 -2.242 0.855 0.00 0.00 -0.297 N ATOM 13 C LIG 1 -3.124 -1.988 2.034 0.00 0.00 +0.119 C ATOM 14 C LIG 1 -4.604 -2.008 1.654 0.00 0.00 +0.088 C ATOM 15 S LIG 1 -5.126 -3.653 1.090 0.00 0.00 -0.157 S ATOM 16 C LIG 1 -3.834 -3.885 -0.172 0.00 0.00 +0.091 C ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 C LIG 1 4.468 -1.514 2.833 0.00 0.00 +0.220 A ATOM 18 N LIG 1 4.679 -2.759 3.291 0.00 0.00 -0.269 N ATOM 19 H LIG 1 4.020 -3.521 3.306 0.00 0.00 +0.174 HD ATOM 20 C LIG 1 5.944 -2.805 3.727 0.00 0.00 +0.440 A ATOM 21 O LIG 1 6.500 -3.776 4.213 0.00 0.00 -0.221 OA ATOM 22 O LIG 1 6.515 -1.571 3.535 0.00 0.00 -0.295 OA ATOM 23 N LIG 1 5.505 -0.747 2.940 0.00 0.00 -0.051 NA ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 N LIG 1 1.629 1.774 0.858 0.00 0.00 -0.324 N ATOM 25 H LIG 1 0.922 1.887 0.149 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 2.811 2.614 0.644 0.00 0.00 +0.072 C ATOM 27 C LIG 1 2.373 4.070 0.839 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 3.351 2.440 -0.778 0.00 0.00 +0.009 C ATOM 29 C LIG 1 4.115 1.126 -1.113 0.00 0.00 +0.005 C ATOM 30 C LIG 1 5.017 1.972 -2.032 0.00 0.00 +0.001 C ATOM 31 C LIG 1 4.678 3.174 -1.128 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 -1.310 0.512 0.313 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -1.077 0.789 -1.191 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -1.415 2.248 -1.531 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -2.908 2.568 -1.415 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.821 1.412 -1.858 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -5.096 1.943 -2.510 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -3.083 0.449 -2.788 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.864 -0.175 -2.102 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 7