REMARK Name = BDB008711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.297 -0.131 0.783 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.926 -0.313 0.950 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.375 -0.302 2.218 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.979 -0.433 2.175 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.306 -0.543 0.894 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -1.079 -0.164 3.349 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.393 -0.034 3.116 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.152 -0.550 0.118 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -3.012 0.002 1.912 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.698 -0.620 0.415 0.00 0.00 +0.107 A ATOM 11 N LIG 1 2.897 -0.512 -0.915 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 4.172 -0.537 -1.349 0.00 0.00 +0.112 A ATOM 13 C LIG 1 5.270 -0.668 -0.512 0.00 0.00 +0.023 A ATOM 14 C LIG 1 5.090 -0.768 0.875 0.00 0.00 -0.041 A ATOM 15 C LIG 1 3.754 -0.745 1.317 0.00 0.00 +0.035 A BRANCH 14 16 ATOM 16 C LIG 1 6.300 -0.913 1.887 0.00 0.00 +0.019 C ATOM 17 C LIG 1 7.662 -0.238 1.549 0.00 0.00 +0.008 C ATOM 18 C LIG 1 7.842 0.007 3.060 0.00 0.00 +0.001 C ATOM 19 C LIG 1 6.306 -0.027 3.170 0.00 0.00 +0.008 C ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -2.897 -0.069 -0.466 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -2.313 0.432 -1.126 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -4.798 1.473 0.092 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -4.317 0.239 -0.664 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -5.274 -0.943 -0.478 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -4.994 -2.224 -1.315 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.705 -3.012 -0.194 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -5.276 -1.881 0.764 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 -3.300 0.091 4.313 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -4.508 0.261 4.300 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 -2.650 -0.005 5.497 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 -3.353 0.102 6.167 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 0.056 -0.857 -1.306 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -0.036 0.359 -2.209 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.342 1.652 -1.810 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.238 2.735 -2.692 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.221 2.550 -4.004 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.590 1.259 -4.409 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.494 0.178 -3.525 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -0.342 3.708 -4.965 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -1.629 4.141 -5.093 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.071 3.388 -6.223 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.388 4.798 -4.600 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 10