REMARK Name = BDB010801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.788 -0.275 -0.358 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.944 0.809 -0.112 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.255 2.056 -0.628 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.353 3.000 -0.249 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 0.529 2.373 0.502 0.00 0.00 +0.139 A ATOM 6 N LIG 1 -2.320 2.313 -1.402 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -3.049 1.212 -1.629 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.267 1.009 0.525 0.00 0.00 -0.320 N ATOM 9 N LIG 1 -2.841 -0.031 -1.157 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -4.232 1.413 -2.496 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.485 2.639 -2.985 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.949 3.477 -2.830 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.597 2.542 -3.724 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.139 3.452 -4.329 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.030 1.239 -3.688 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.099 0.526 -2.865 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 C LIG 1 1.654 2.951 1.169 0.00 0.00 -0.009 C ATOM 18 C LIG 1 2.737 3.698 0.412 0.00 0.00 +0.038 C ATOM 19 C LIG 1 3.580 4.629 1.285 0.00 0.00 +0.005 C ATOM 20 C LIG 1 3.975 3.942 2.585 0.00 0.00 +0.004 C ATOM 21 C LIG 1 2.737 3.522 3.374 0.00 0.00 +0.027 C ATOM 22 C LIG 1 1.658 2.921 2.519 0.00 0.00 -0.020 C ENDBRANCH 5 17 BRANCH 1 23 ATOM 23 N LIG 1 -1.571 -1.534 0.175 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.220 -1.483 1.123 0.00 0.00 +0.148 HD BRANCH 23 26 ATOM 25 C LIG 1 -2.679 -3.063 -1.448 0.00 0.00 +0.028 C ATOM 26 C LIG 1 -2.534 -2.634 0.009 0.00 0.00 +0.072 C BRANCH 26 27 ATOM 27 C LIG 1 -3.856 -2.396 0.747 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.793 -3.625 0.935 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.974 -2.635 0.927 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.083 -1.692 0.093 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 8 31 ATOM 31 C LIG 1 1.133 -0.038 1.047 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 1.780 -0.924 -0.039 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.443 -2.168 0.591 0.00 0.00 +0.005 C ATOM 34 C LIG 1 3.945 -1.987 0.792 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.682 -1.725 -0.535 0.00 0.00 -0.014 C ATOM 36 C LIG 1 5.262 -3.014 -1.118 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.789 -1.027 -1.576 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.768 -0.117 -0.904 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 7