REMARK Name = BDB030669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.820 -0.603 0.556 0.00 0.00 +0.104 A ATOM 2 C LIG 1 1.287 -1.737 1.173 0.00 0.00 +0.151 A ATOM 3 F LIG 1 2.064 -2.654 1.764 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -0.088 -1.968 1.194 0.00 0.00 +0.065 A ATOM 5 C LIG 1 -0.966 -1.060 0.596 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -0.435 0.092 -0.032 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.944 0.317 -0.052 0.00 0.00 +0.056 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.369 -1.252 0.576 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -2.771 -2.315 -0.376 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.297 -2.594 -0.264 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -5.077 -1.364 -0.771 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.685 -3.086 1.086 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -6.090 -2.903 1.415 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.703 -2.727 2.143 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -4.227 -2.803 3.583 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -2.998 -1.358 1.917 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 20 ATOM 17 C LIG 1 5.405 -0.403 0.731 0.00 0.00 +0.167 A ATOM 18 N LIG 1 5.045 0.725 0.047 0.00 0.00 -0.124 NA ATOM 19 N LIG 1 3.728 0.739 -0.083 0.00 0.00 -0.060 NA ATOM 20 N LIG 1 3.216 -0.358 0.528 0.00 0.00 -0.216 N ATOM 21 C LIG 1 4.251 -1.093 1.052 0.00 0.00 +0.149 A BRANCH 17 23 ATOM 22 N LIG 1 7.879 -0.146 0.567 0.00 0.00 -0.297 N ATOM 23 C LIG 1 6.763 -0.802 1.112 0.00 0.00 +0.268 C ATOM 24 O LIG 1 6.912 -1.723 1.919 0.00 0.00 -0.268 OA BRANCH 22 26 ATOM 25 C LIG 1 9.782 -1.703 0.292 0.00 0.00 +0.024 C ATOM 26 C LIG 1 9.200 -0.529 1.065 0.00 0.00 +0.105 C ENDBRANCH 22 26 BRANCH 22 27 ATOM 27 C LIG 1 7.848 0.828 -0.527 0.00 0.00 +0.105 C ATOM 28 C LIG 1 7.811 2.260 -0.017 0.00 0.00 +0.024 C ENDBRANCH 22 27 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 N LIG 1 -1.392 0.954 -0.602 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.341 0.619 -0.445 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.200 2.142 -1.264 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.128 2.673 -1.524 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.439 2.786 -1.776 0.00 0.00 +0.057 A ATOM 34 C LIG 1 -3.609 2.969 -1.017 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -3.672 2.524 0.660 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -4.749 3.545 -1.610 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -6.035 3.740 -0.857 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -4.668 3.955 -2.948 0.00 0.00 +0.148 A ATOM 39 F LIG 1 -5.749 4.496 -3.536 0.00 0.00 -0.203 F ATOM 40 C LIG 1 -3.489 3.848 -3.697 0.00 0.00 +0.061 A ATOM 41 C LIG 1 -2.391 3.223 -3.111 0.00 0.00 +0.040 A BRANCH 40 42 ATOM 42 N LIG 1 -3.474 4.153 -5.067 0.00 0.00 -0.356 N ATOM 43 H LIG 1 -4.198 4.819 -5.331 0.00 0.00 +0.142 HD ATOM 44 H LIG 1 -2.560 4.403 -5.434 0.00 0.00 +0.142 HD ENDBRANCH 40 42 ENDBRANCH 31 33 ENDBRANCH 6 29 TORSDOF 8