REMARK Name = BDB008304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.107 -1.370 0.995 0.00 0.00 +0.004 C ATOM 2 C LIG 1 1.626 -1.174 -0.466 0.00 0.00 +0.011 C ATOM 3 C LIG 1 0.149 -1.335 -0.005 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -0.614 -0.006 0.182 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.641 0.190 -0.932 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -2.608 -0.906 -0.907 0.00 0.00 -0.300 N ATOM 7 C LIG 1 -2.124 -2.245 -0.575 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -0.627 -2.348 -0.866 0.00 0.00 +0.026 C ATOM 9 C LIG 1 0.699 -1.921 1.328 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.913 -0.627 -0.531 0.00 0.00 +0.218 A ATOM 11 N LIG 1 -4.729 -1.645 -0.214 0.00 0.00 -0.222 NA ATOM 12 C LIG 1 -6.001 -1.349 0.128 0.00 0.00 +0.121 A ATOM 13 C LIG 1 -6.548 -0.081 0.133 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -5.620 0.886 -0.155 0.00 0.00 +0.121 A ATOM 15 N LIG 1 -4.335 0.644 -0.501 0.00 0.00 -0.222 NA BRANCH 13 16 ATOM 16 C LIG 1 -7.975 0.157 0.565 0.00 0.00 +0.137 C ATOM 17 N LIG 1 -8.444 1.582 0.744 0.00 0.00 -0.284 NA ATOM 18 C LIG 1 -9.749 1.560 1.510 0.00 0.00 +0.059 C ATOM 19 C LIG 1 -9.521 1.167 2.982 0.00 0.00 +0.024 C ATOM 20 C LIG 1 -10.912 0.707 0.892 0.00 0.00 +0.056 C ATOM 21 C LIG 1 -10.403 -0.401 0.029 0.00 0.00 -0.016 A ATOM 22 C LIG 1 -11.108 -1.331 -0.780 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -10.148 -2.065 -1.480 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -10.487 -3.073 -2.392 0.00 0.00 +0.026 A ATOM 25 C LIG 1 -11.845 -3.337 -2.590 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -12.824 -2.615 -1.911 0.00 0.00 +0.001 A ATOM 27 N LIG 1 -8.909 -1.584 -1.112 0.00 0.00 -0.356 N ATOM 28 H LIG 1 -8.040 -1.909 -1.514 0.00 0.00 +0.166 HD ATOM 29 C LIG 1 -12.470 -1.607 -1.006 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -9.050 -0.613 -0.158 0.00 0.00 +0.042 A BRANCH 17 31 ATOM 31 C LIG 1 -8.621 2.289 -0.564 0.00 0.00 +0.125 C BRANCH 31 32 ATOM 32 C LIG 1 -8.522 3.844 -0.594 0.00 0.00 +0.119 C ATOM 33 F LIG 1 -8.571 4.201 -1.923 0.00 0.00 -0.241 F ATOM 34 C LIG 1 -7.194 4.369 -0.059 0.00 0.00 +0.048 C ATOM 35 C LIG 1 -9.680 4.576 0.074 0.00 0.00 +0.048 C ENDBRANCH 31 32 ENDBRANCH 17 31 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 36 ATOM 36 C LIG 1 2.510 -0.133 1.804 0.00 0.00 +0.088 C BRANCH 36 40 ATOM 37 N LIG 1 6.684 -0.057 0.678 0.00 0.00 -0.327 N ATOM 38 C LIG 1 5.830 1.083 0.297 0.00 0.00 +0.120 C ATOM 39 C LIG 1 4.330 0.709 0.345 0.00 0.00 +0.103 C ATOM 40 N LIG 1 3.912 0.259 1.675 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 4.883 -0.648 2.308 0.00 0.00 +0.103 C ATOM 42 C LIG 1 6.026 -1.160 1.396 0.00 0.00 +0.120 C BRANCH 37 49 ATOM 43 C LIG 1 10.741 -3.941 -0.281 0.00 0.00 +0.068 C ATOM 44 C LIG 1 10.948 -2.488 -0.490 0.00 0.00 +0.068 A ATOM 45 C LIG 1 10.014 -1.442 -0.293 0.00 0.00 +0.024 A ATOM 46 C LIG 1 10.693 -0.275 -0.637 0.00 0.00 +0.070 A ATOM 47 C LIG 1 10.057 0.969 -0.562 0.00 0.00 +0.030 A ATOM 48 C LIG 1 8.722 1.004 -0.123 0.00 0.00 +0.025 A ATOM 49 C LIG 1 7.996 -0.141 0.238 0.00 0.00 +0.030 A ATOM 50 N LIG 1 11.957 -0.686 -1.000 0.00 0.00 -0.252 N ATOM 51 C LIG 1 8.672 -1.368 0.141 0.00 0.00 +0.035 A ATOM 52 N LIG 1 12.132 -2.026 -0.900 0.00 0.00 -0.175 NA BRANCH 50 53 ATOM 53 C LIG 1 13.143 0.092 -1.353 0.00 0.00 +0.194 C ATOM 54 C LIG 1 12.848 1.380 -2.088 0.00 0.00 +0.244 C ATOM 55 O LIG 1 12.359 1.419 -3.215 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.126 2.555 -1.425 0.00 0.00 -0.255 N ATOM 57 H LIG 1 12.905 3.402 -1.933 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.356 2.720 -0.082 0.00 0.00 +0.219 C ATOM 59 O LIG 1 13.313 3.832 0.434 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.563 1.460 0.723 0.00 0.00 +0.099 C ATOM 61 C LIG 1 14.070 0.328 -0.155 0.00 0.00 +0.045 C ENDBRANCH 50 53 ENDBRANCH 37 49 ENDBRANCH 36 40 ENDBRANCH 1 36 TORSDOF 8