REMARK Name = BDB021812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.976 0.596 0.948 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.530 -0.633 0.558 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.908 -0.616 0.472 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -3.303 0.295 0.287 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.843 -1.615 0.302 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.765 -1.714 0.264 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -5.099 -1.431 -0.066 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -6.032 -2.462 -0.280 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -5.612 -3.790 -0.138 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -4.292 -4.064 0.200 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -3.907 -5.340 0.340 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.369 -3.043 0.404 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -7.466 -2.145 -0.613 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -8.247 -2.067 0.500 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -7.614 -0.953 -1.257 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -8.048 -3.078 -1.417 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 3.284 0.034 0.629 0.00 0.00 -0.296 NA ATOM 18 C LIG 1 2.627 0.835 -0.410 0.00 0.00 +0.087 C ATOM 19 C LIG 1 1.125 0.541 -0.458 0.00 0.00 +0.038 C ATOM 20 C LIG 1 0.490 0.785 0.918 0.00 0.00 +0.080 C ATOM 21 C LIG 1 1.225 -0.016 1.997 0.00 0.00 +0.038 C ATOM 22 C LIG 1 2.725 0.285 1.960 0.00 0.00 +0.087 C BRANCH 17 24 ATOM 23 C LIG 1 5.338 1.513 0.791 0.00 0.00 +0.029 C ATOM 24 C LIG 1 4.764 0.098 0.601 0.00 0.00 +0.084 C BRANCH 24 25 ATOM 25 C LIG 1 5.318 -0.661 -0.608 0.00 0.00 -0.027 A ATOM 26 C LIG 1 6.057 -0.050 -1.632 0.00 0.00 +0.050 A ATOM 27 C LIG 1 6.530 -0.801 -2.706 0.00 0.00 +0.117 A ATOM 28 C LIG 1 6.282 -2.166 -2.794 0.00 0.00 +0.045 A ATOM 29 C LIG 1 5.546 -2.789 -1.790 0.00 0.00 +0.004 A ATOM 30 C LIG 1 5.069 -2.043 -0.709 0.00 0.00 +0.005 A BRANCH 27 31 ATOM 31 O LIG 1 7.243 -0.148 -3.670 0.00 0.00 -0.507 OA ATOM 32 H LIG 1 7.489 -0.789 -4.355 0.00 0.00 +0.292 HD ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 1 20 BRANCH 1 33 ATOM 33 C LIG 1 -1.728 1.527 1.801 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -2.609 2.490 1.035 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -3.865 2.841 1.555 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.695 3.731 0.871 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.275 4.289 -0.334 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.024 3.963 -0.852 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.192 3.074 -0.169 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 8