REMARK Name = BDB022199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.801 2.380 -0.025 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -1.165 1.602 -0.902 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -0.352 0.560 -1.366 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -2.388 1.699 -1.532 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -2.388 1.438 -2.504 0.00 0.00 +0.156 HD ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 1.034 0.441 -0.855 0.00 0.00 +0.080 C ATOM 7 C LIG 1 1.135 0.147 0.647 0.00 0.00 +0.038 C ATOM 8 C LIG 1 2.599 -0.040 1.053 0.00 0.00 +0.086 C ATOM 9 N LIG 1 3.405 1.125 0.681 0.00 0.00 -0.298 NA ATOM 10 C LIG 1 3.353 1.415 -0.753 0.00 0.00 +0.086 C ATOM 11 C LIG 1 1.914 1.645 -1.220 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 4.766 1.102 1.233 0.00 0.00 +0.121 C BRANCH 12 13 ATOM 13 C LIG 1 5.693 0.030 0.717 0.00 0.00 -0.015 A ATOM 14 C LIG 1 5.773 -1.213 1.338 0.00 0.00 +0.115 A ATOM 15 N LIG 1 6.579 -2.220 0.930 0.00 0.00 -0.263 NA ATOM 16 C LIG 1 7.354 -1.976 -0.148 0.00 0.00 +0.111 A ATOM 17 C LIG 1 7.358 -0.775 -0.837 0.00 0.00 +0.020 A ATOM 18 C LIG 1 6.515 0.241 -0.395 0.00 0.00 +0.008 A ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 19 ATOM 19 C LIG 1 -3.493 2.468 -1.110 0.00 0.00 +0.035 A ATOM 20 C LIG 1 -3.633 2.964 0.189 0.00 0.00 +0.035 A ATOM 21 C LIG 1 -4.770 3.702 0.561 0.00 0.00 +0.057 A ATOM 22 C LIG 1 -5.769 3.942 -0.393 0.00 0.00 +0.012 A ATOM 23 C LIG 1 -5.644 3.437 -1.686 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.513 2.698 -2.039 0.00 0.00 +0.023 A BRANCH 21 25 ATOM 25 C LIG 1 -4.891 4.253 1.960 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -4.232 5.434 2.115 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -4.396 3.416 2.913 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -6.182 4.499 2.325 0.00 0.00 -0.166 F ENDBRANCH 21 25 ENDBRANCH 4 19 BRANCH 3 29 ATOM 29 C LIG 1 -0.867 -0.605 -2.100 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 C LIG 1 -1.148 -1.792 -1.208 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -2.214 -1.760 -0.296 0.00 0.00 +0.054 A ATOM 32 C LIG 1 -2.461 -2.848 0.540 0.00 0.00 +0.162 A ATOM 33 O LIG 1 -3.507 -2.726 1.418 0.00 0.00 -0.485 OA ATOM 34 C LIG 1 -3.437 -3.718 2.448 0.00 0.00 +0.270 C ATOM 35 C LIG 1 -3.153 -5.087 1.852 0.00 0.00 +0.270 C ATOM 36 O LIG 1 -1.866 -5.111 1.223 0.00 0.00 -0.485 OA ATOM 37 C LIG 1 -1.664 -3.993 0.454 0.00 0.00 +0.162 A ATOM 38 C LIG 1 -0.596 -4.032 -0.439 0.00 0.00 +0.050 A ATOM 39 C LIG 1 -0.340 -2.938 -1.268 0.00 0.00 +0.009 A ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 7