REMARK Name = BDB010815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.818 -0.752 -0.108 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.808 -1.705 -0.257 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.957 -2.950 0.333 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.069 -3.782 0.014 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 0.867 -3.102 -0.789 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -2.000 -3.318 1.090 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -2.911 -2.354 1.193 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.420 -1.787 -0.896 0.00 0.00 -0.321 N ATOM 9 N LIG 1 -2.882 -1.121 0.638 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -4.116 -2.643 2.002 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.073 -1.705 2.099 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.074 -0.797 1.667 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.039 -2.211 2.875 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.075 -1.645 3.188 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.669 -3.475 3.261 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.390 -3.722 2.661 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -1.814 0.497 -0.706 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -0.911 0.867 -0.958 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -2.936 2.510 -1.427 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -2.786 1.507 -0.282 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -2.352 2.160 1.043 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -1.117 3.096 1.075 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -2.069 4.301 1.161 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -3.186 3.341 1.603 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 2.050 -3.726 -1.502 0.00 0.00 +0.216 C ATOM 26 C LIG 1 2.478 -5.029 -0.806 0.00 0.00 +0.059 C BRANCH 25 27 ATOM 27 C LIG 1 1.711 -4.029 -2.981 0.00 0.00 +0.425 C ATOM 28 F LIG 1 0.756 -4.971 -3.126 0.00 0.00 -0.167 F ATOM 29 F LIG 1 2.821 -4.476 -3.626 0.00 0.00 -0.167 F ATOM 30 F LIG 1 1.300 -2.922 -3.647 0.00 0.00 -0.167 F ENDBRANCH 25 27 BRANCH 25 31 ATOM 31 O LIG 1 3.167 -2.823 -1.370 0.00 0.00 -0.374 OA ATOM 32 H LIG 1 3.921 -3.232 -1.837 0.00 0.00 +0.211 HD ENDBRANCH 25 31 ENDBRANCH 5 25 BRANCH 8 33 ATOM 33 C LIG 1 1.083 -0.690 -1.585 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.680 0.381 -0.644 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.067 1.628 -1.457 0.00 0.00 +0.005 C ATOM 36 C LIG 1 2.688 2.716 -0.582 0.00 0.00 +0.003 C ATOM 37 C LIG 1 3.885 2.194 0.220 0.00 0.00 -0.014 C ATOM 38 C LIG 1 4.441 3.286 1.132 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.491 0.956 1.035 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.895 -0.132 0.143 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 9