REMARK Name = BDB056709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.332 -0.408 0.204 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.400 -0.820 0.997 0.00 0.00 -0.268 N ATOM 3 C LIG 1 2.575 -0.084 1.231 0.00 0.00 +0.059 A ATOM 4 C LIG 1 3.445 -0.783 2.058 0.00 0.00 +0.070 A ATOM 5 N LIG 1 4.651 -0.339 2.461 0.00 0.00 -0.257 NA ATOM 6 C LIG 1 4.999 0.885 1.995 0.00 0.00 +0.117 A ATOM 7 C LIG 1 4.198 1.673 1.159 0.00 0.00 +0.005 A ATOM 8 C LIG 1 2.883 -2.136 2.436 0.00 0.00 +0.025 C ATOM 9 C LIG 1 3.733 -3.258 1.834 0.00 0.00 +0.019 C ATOM 10 C LIG 1 2.778 -2.289 3.954 0.00 0.00 +0.019 C ATOM 11 C LIG 1 2.949 1.164 0.771 0.00 0.00 +0.033 A ATOM 12 C LIG 1 1.483 -2.073 1.773 0.00 0.00 +0.126 C ATOM 13 O LIG 1 0.328 0.659 -0.413 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -0.842 -1.418 0.136 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -1.685 -1.921 -4.293 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -2.442 -1.800 -2.971 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -2.527 -3.126 -2.336 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 -1.580 -3.409 -2.087 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -3.324 -3.035 -1.099 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -3.241 -1.688 -0.307 0.00 0.00 +0.085 C ATOM 21 N LIG 1 -2.018 -0.896 -0.591 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -1.764 -0.751 -2.043 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 -4.564 -0.860 -0.502 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 N LIG 1 -4.583 0.512 0.059 0.00 0.00 -0.291 NA ATOM 25 C LIG 1 -4.939 0.643 1.498 0.00 0.00 +0.080 C ATOM 26 C LIG 1 -4.438 -0.449 2.444 0.00 0.00 +0.026 C ATOM 27 C LIG 1 -6.459 0.856 1.700 0.00 0.00 +0.178 C ATOM 28 O LIG 1 -6.963 2.044 1.075 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 -6.102 2.541 0.045 0.00 0.00 +0.178 C ATOM 30 C LIG 1 -5.453 1.401 -0.770 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -4.638 1.996 -1.919 0.00 0.00 +0.026 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 32 ATOM 32 C LIG 1 4.663 3.031 0.688 0.00 0.00 +0.176 C BRANCH 32 33 ATOM 33 C LIG 1 5.905 2.976 -0.188 0.00 0.00 -0.015 A ATOM 34 C LIG 1 5.814 2.439 -1.487 0.00 0.00 +0.009 A ATOM 35 C LIG 1 6.941 2.366 -2.308 0.00 0.00 +0.039 A ATOM 36 C LIG 1 8.163 2.829 -1.837 0.00 0.00 +0.123 A ATOM 37 F LIG 1 9.244 2.759 -2.626 0.00 0.00 -0.205 F ATOM 38 C LIG 1 8.280 3.364 -0.561 0.00 0.00 +0.039 A ATOM 39 C LIG 1 7.154 3.437 0.262 0.00 0.00 +0.009 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 O LIG 1 4.870 3.867 1.829 0.00 0.00 -0.382 OA ATOM 41 H LIG 1 4.112 3.726 2.421 0.00 0.00 +0.211 HD ENDBRANCH 32 40 ENDBRANCH 7 32 TORSDOF 7