REMARK Name = BDB030602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.930 0.858 1.456 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.667 0.268 1.390 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.405 -0.927 1.950 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -0.637 0.941 0.732 0.00 0.00 +0.159 A ATOM 5 N LIG 1 -0.840 2.134 0.150 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -2.073 2.637 0.259 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -3.117 2.065 0.879 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 -3.931 -1.051 2.678 0.00 0.00 +0.131 C ATOM 9 N LIG 1 -4.017 0.286 2.112 0.00 0.00 -0.312 N BRANCH 9 10 ATOM 10 C LIG 1 -5.352 0.840 1.880 0.00 0.00 +0.141 C BRANCH 10 11 ATOM 11 C LIG 1 -6.059 0.149 0.729 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.777 0.506 -0.599 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -6.415 -0.139 -1.664 0.00 0.00 +0.052 A ATOM 14 C LIG 1 -7.346 -1.150 -1.406 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -7.635 -1.513 -0.091 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -6.995 -0.869 0.970 0.00 0.00 +0.005 A BRANCH 13 17 ATOM 17 C LIG 1 -6.116 0.235 -3.015 0.00 0.00 +0.099 C ATOM 18 N LIG 1 -5.880 0.538 -4.111 0.00 0.00 -0.191 NA ENDBRANCH 13 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 N LIG 1 0.622 0.308 0.617 0.00 0.00 -0.326 N ATOM 20 H LIG 1 0.861 -0.108 1.516 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 1.693 1.153 0.092 0.00 0.00 +0.109 C BRANCH 21 22 ATOM 22 C LIG 1 2.991 0.339 -0.034 0.00 0.00 +0.037 C ATOM 23 C LIG 1 4.161 1.270 -0.420 0.00 0.00 +0.133 C ATOM 24 C LIG 1 5.278 0.530 -1.196 0.00 0.00 +0.116 C ATOM 25 N LIG 1 5.370 -0.869 -0.752 0.00 0.00 -0.292 NA ATOM 26 C LIG 1 4.164 -1.621 -1.137 0.00 0.00 +0.085 C ATOM 27 C LIG 1 2.873 -0.790 -1.066 0.00 0.00 +0.023 C BRANCH 23 28 ATOM 28 O LIG 1 4.677 1.848 0.785 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 5.420 2.426 0.542 0.00 0.00 +0.210 HD ENDBRANCH 23 28 BRANCH 25 30 ATOM 30 C LIG 1 6.589 -1.539 -1.262 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 7.828 -1.055 -0.502 0.00 0.00 +0.225 C ATOM 32 O LIG 1 8.938 -0.940 -1.011 0.00 0.00 -0.275 OA ATOM 33 N LIG 1 7.622 -0.802 0.827 0.00 0.00 -0.328 N ATOM 34 H LIG 1 6.662 -0.631 1.115 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 8.372 -0.365 1.343 0.00 0.00 +0.145 HD ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 19 TORSDOF 10