REMARK Name = BDB010508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.667 -0.966 0.732 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.298 -0.785 0.925 0.00 0.00 +0.128 A ATOM 3 C LIG 1 0.210 -0.704 2.208 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.560 -0.546 2.203 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.929 -0.520 0.930 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -0.530 -0.765 3.323 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.837 -0.898 3.060 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.805 -0.580 0.115 0.00 0.00 -0.318 N ATOM 9 N LIG 1 -2.421 -0.997 1.844 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.331 -0.398 0.504 0.00 0.00 +0.106 A ATOM 11 N LIG 1 3.662 -0.951 -0.684 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 4.957 -0.868 -1.054 0.00 0.00 +0.112 A ATOM 13 C LIG 1 5.943 -0.263 -0.292 0.00 0.00 +0.023 A ATOM 14 C LIG 1 5.610 0.293 0.946 0.00 0.00 -0.041 A ATOM 15 C LIG 1 4.266 0.216 1.334 0.00 0.00 +0.035 A BRANCH 14 16 ATOM 16 C LIG 1 6.643 0.965 1.816 0.00 0.00 +0.019 C ATOM 17 C LIG 1 6.831 0.517 3.247 0.00 0.00 +0.009 C ATOM 18 C LIG 1 7.889 0.215 2.229 0.00 0.00 +0.009 C ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 19 ATOM 19 N LIG 1 -2.236 -1.097 -0.524 0.00 0.00 -0.324 N ATOM 20 H LIG 1 -1.680 -1.712 -1.108 0.00 0.00 +0.148 HD BRANCH 19 22 ATOM 21 C LIG 1 -4.515 -0.148 -0.225 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -3.676 -1.325 -0.715 0.00 0.00 +0.072 C BRANCH 22 23 ATOM 23 C LIG 1 -4.145 -2.700 -0.225 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -5.548 -3.176 -0.705 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -5.643 -3.983 0.606 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -4.665 -2.960 1.220 0.00 0.00 +0.005 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 7 27 ATOM 27 C LIG 1 -2.777 -0.954 4.236 0.00 0.00 +0.375 C ATOM 28 O LIG 1 -3.991 -1.080 4.198 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 -2.153 -0.848 5.432 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 -2.879 -0.899 6.085 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 7 27 BRANCH 8 31 ATOM 31 C LIG 1 0.747 -0.338 -1.318 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 0.160 1.036 -1.699 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -0.176 1.063 -3.203 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -0.024 2.441 -3.850 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -0.379 3.600 -2.915 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -1.882 3.644 -2.622 0.00 0.00 +0.007 C ATOM 37 C LIG 1 0.450 3.554 -1.619 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.092 2.194 -1.326 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 9