REMARK Name = BDB031020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.576 2.050 -1.262 0.00 0.00 -0.268 N ATOM 2 H LIG 1 -1.049 1.871 -2.134 0.00 0.00 +0.156 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.444 2.071 -0.188 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.740 1.874 -0.491 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 -3.657 1.874 0.513 0.00 0.00 +0.111 A ATOM 6 C LIG 1 -3.277 2.081 1.823 0.00 0.00 +0.167 A ATOM 7 F LIG 1 -4.143 2.114 2.843 0.00 0.00 -0.202 F ATOM 8 C LIG 1 -1.938 2.277 2.045 0.00 0.00 +0.155 A ATOM 9 N LIG 1 -1.011 2.272 1.066 0.00 0.00 -0.220 NA BRANCH 5 10 ATOM 10 C LIG 1 -5.056 1.645 0.088 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -5.978 0.957 0.903 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -7.297 0.762 0.452 0.00 0.00 +0.041 A ATOM 13 C LIG 1 -7.732 1.224 -0.785 0.00 0.00 +0.080 A ATOM 14 N LIG 1 -9.054 0.956 -1.085 0.00 0.00 -0.225 NA ATOM 15 C LIG 1 -9.632 0.292 -0.111 0.00 0.00 +0.159 A ATOM 16 C LIG 1 -6.817 1.905 -1.607 0.00 0.00 +0.029 A ATOM 17 S LIG 1 -8.607 -0.028 1.233 0.00 0.00 -0.052 S ATOM 18 C LIG 1 -5.500 2.102 -1.165 0.00 0.00 +0.012 A BRANCH 15 19 ATOM 19 N LIG 1 -10.940 -0.050 -0.221 0.00 0.00 -0.321 N ATOM 20 H LIG 1 -11.303 0.173 -1.145 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 -11.598 -1.193 0.387 0.00 0.00 +0.072 C ATOM 22 C LIG 1 -11.918 -1.017 1.871 0.00 0.00 +0.022 C ATOM 23 C LIG 1 -11.919 -2.441 2.409 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -10.778 -3.106 1.655 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -10.863 -2.533 0.242 0.00 0.00 +0.022 C ENDBRANCH 19 21 ENDBRANCH 15 19 ENDBRANCH 5 10 ENDBRANCH 1 3 BRANCH 1 29 ATOM 26 C LIG 1 3.494 2.453 -1.947 0.00 0.00 +0.055 A ATOM 27 C LIG 1 2.556 2.223 -2.936 0.00 0.00 +0.126 A ATOM 28 N LIG 1 1.228 2.082 -2.694 0.00 0.00 -0.239 NA ATOM 29 C LIG 1 0.787 2.205 -1.419 0.00 0.00 +0.125 A ATOM 30 C LIG 1 1.673 2.474 -0.380 0.00 0.00 +0.044 A ATOM 31 C LIG 1 3.039 2.606 -0.643 0.00 0.00 +0.018 A BRANCH 26 37 ATOM 32 C LIG 1 9.107 -0.447 0.026 0.00 0.00 +0.403 C ATOM 33 N LIG 1 8.048 0.280 -0.482 0.00 0.00 -0.264 N ATOM 34 C LIG 1 8.246 1.685 -0.831 0.00 0.00 +0.130 C ATOM 35 C LIG 1 7.287 2.156 -1.929 0.00 0.00 +0.127 C ATOM 36 N LIG 1 5.881 1.897 -1.603 0.00 0.00 -0.294 N ATOM 37 C LIG 1 4.913 2.595 -2.320 0.00 0.00 +0.248 C ATOM 38 O LIG 1 5.182 3.337 -3.261 0.00 0.00 -0.270 OA ATOM 39 C LIG 1 5.608 0.748 -0.726 0.00 0.00 +0.127 C ATOM 40 C LIG 1 6.730 -0.301 -0.744 0.00 0.00 +0.130 C ATOM 41 O LIG 1 10.204 0.038 0.264 0.00 0.00 -0.226 OA BRANCH 32 42 ATOM 42 O LIG 1 8.780 -1.750 0.219 0.00 0.00 -0.445 OA BRANCH 42 44 ATOM 43 C LIG 1 8.993 -4.031 0.802 0.00 0.00 +0.055 C ATOM 44 C LIG 1 9.750 -2.696 0.739 0.00 0.00 +0.107 C ATOM 45 C LIG 1 10.194 -2.318 2.156 0.00 0.00 +0.055 C ATOM 46 C LIG 1 10.941 -2.854 -0.213 0.00 0.00 +0.055 C ENDBRANCH 42 44 ENDBRANCH 32 42 ENDBRANCH 26 37 ENDBRANCH 1 29 TORSDOF 8