REMARK Name = BDB010064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.814 -1.863 -0.431 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.976 -0.821 -0.063 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.240 -1.009 -0.689 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.082 -2.197 -1.378 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.046 -2.786 -2.098 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.198 -2.104 -2.066 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.440 -0.936 -1.425 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.461 -0.342 -0.719 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.174 -2.702 -1.224 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.155 -4.854 1.752 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.823 -3.549 1.092 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.523 -3.300 0.629 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.187 -2.073 0.039 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.180 -1.098 -0.107 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.473 -1.330 0.365 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.790 -2.546 0.972 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.336 -2.704 -2.850 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.334 -3.763 -3.457 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.455 -1.938 -2.856 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 5.081 -2.464 -3.394 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.670 0.865 -0.066 0.00 0.00 -0.321 N ATOM 22 H LIG 1 0.903 1.507 -0.228 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.970 1.546 -0.130 0.00 0.00 +0.099 C ATOM 24 C LIG 1 3.301 2.032 -1.544 0.00 0.00 +0.033 C BRANCH 23 25 ATOM 25 C LIG 1 4.043 0.772 0.622 0.00 0.00 -0.026 A ATOM 26 C LIG 1 3.920 0.622 2.016 0.00 0.00 +0.025 A ATOM 27 C LIG 1 4.879 -0.082 2.745 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 4.702 -0.248 4.449 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 5.975 -0.650 2.104 0.00 0.00 +0.020 A ATOM 30 C LIG 1 6.108 -0.517 0.723 0.00 0.00 +0.002 A ATOM 31 C LIG 1 5.150 0.187 -0.011 0.00 0.00 +0.005 A ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 32 ATOM 32 C LIG 1 -1.262 0.187 0.950 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -1.527 1.575 0.401 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -1.456 2.659 1.292 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.690 3.966 0.856 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -2.014 4.223 -0.482 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -2.088 3.145 -1.375 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -1.855 1.837 -0.938 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -2.244 5.636 -0.961 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -2.750 6.452 0.005 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.114 5.712 -2.006 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.093 6.227 -1.386 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 9