REMARK Name = BDB010108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.053 -2.233 1.024 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.174 -1.431 0.310 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.066 -1.510 0.911 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.126 -2.408 1.947 0.00 0.00 +0.183 A ATOM 5 N LIG 1 0.845 -2.814 2.781 0.00 0.00 -0.214 NA ATOM 6 C LIG 1 2.026 -2.271 2.491 0.00 0.00 +0.225 A ATOM 7 N LIG 1 2.310 -1.391 1.513 0.00 0.00 -0.219 NA ATOM 8 C LIG 1 1.329 -0.958 0.693 0.00 0.00 +0.148 A ATOM 9 N LIG 1 -1.418 -2.838 2.010 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.749 -5.441 0.057 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.267 -4.028 0.210 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.926 -3.769 0.528 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.466 -2.456 0.705 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.378 -1.399 0.605 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.717 -1.649 0.301 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.160 -2.957 0.104 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 8 17 ATOM 17 N LIG 1 1.593 -0.037 -0.311 0.00 0.00 -0.324 N ATOM 18 H LIG 1 0.787 0.547 -0.498 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 2.830 0.760 -0.313 0.00 0.00 +0.075 C BRANCH 19 20 ATOM 20 C LIG 1 2.867 1.782 0.835 0.00 0.00 +0.009 C ATOM 21 C LIG 1 4.058 2.782 0.897 0.00 0.00 +0.005 C ATOM 22 C LIG 1 3.836 2.834 2.422 0.00 0.00 +0.001 C ATOM 23 C LIG 1 3.227 1.421 2.308 0.00 0.00 +0.005 C ENDBRANCH 19 20 BRANCH 19 24 ATOM 24 C LIG 1 4.093 -0.112 -0.462 0.00 0.00 +0.025 C BRANCH 24 25 ATOM 25 C LIG 1 4.995 0.324 -1.623 0.00 0.00 +0.030 C BRANCH 25 26 ATOM 26 C LIG 1 4.414 -0.033 -2.987 0.00 0.00 +0.156 C BRANCH 26 27 ATOM 27 O LIG 1 5.294 0.415 -4.011 0.00 0.00 -0.395 OA ATOM 28 H LIG 1 6.136 -0.059 -3.899 0.00 0.00 +0.209 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 2 29 ATOM 29 C LIG 1 -1.470 -0.765 -0.952 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.641 0.738 -0.851 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.653 1.478 -2.045 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.796 2.868 -2.029 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -1.943 3.555 -0.817 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -1.932 2.822 0.376 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.790 1.431 0.360 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -2.072 5.059 -0.797 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -2.708 5.554 -1.895 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -0.861 5.679 -0.754 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.770 5.522 0.277 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 11