REMARK Name = BDB060449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.474 3.978 -1.511 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.302 3.942 -0.527 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -0.469 2.621 -0.506 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -1.700 2.741 0.398 0.00 0.00 +0.009 C BRANCH 4 5 ATOM 5 C LIG 1 -2.506 1.443 0.464 0.00 0.00 +0.096 C BRANCH 5 6 ATOM 6 C LIG 1 -3.715 1.582 1.382 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -4.451 0.430 1.632 0.00 0.00 -0.298 N ATOM 8 C LIG 1 -5.686 0.560 2.405 0.00 0.00 +0.126 C ATOM 9 C LIG 1 -6.899 0.646 1.465 0.00 0.00 +0.127 C ATOM 10 N LIG 1 -6.912 -0.461 0.486 0.00 0.00 -0.294 N ATOM 11 C LIG 1 -8.068 -0.995 -0.083 0.00 0.00 +0.249 C ATOM 12 O LIG 1 -8.059 -1.908 -0.907 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -5.635 -0.735 -0.192 0.00 0.00 +0.127 C ATOM 14 C LIG 1 -4.440 -0.761 0.778 0.00 0.00 +0.126 C ATOM 15 O LIG 1 -4.017 2.664 1.886 0.00 0.00 -0.276 OA BRANCH 11 16 ATOM 16 C LIG 1 -9.387 -0.502 0.345 0.00 0.00 +0.072 A ATOM 17 C LIG 1 -9.786 0.800 0.061 0.00 0.00 +0.135 A ATOM 18 F LIG 1 -8.968 1.645 -0.582 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -11.044 1.247 0.449 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -11.918 0.378 1.107 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -11.550 -0.956 1.355 0.00 0.00 -0.041 A ATOM 22 C LIG 1 -10.268 -1.387 0.977 0.00 0.00 +0.020 A BRANCH 21 23 ATOM 23 C LIG 1 -12.495 -1.910 2.053 0.00 0.00 +0.093 C BRANCH 23 24 ATOM 24 C LIG 1 -13.912 -1.882 1.492 0.00 0.00 +0.074 A ATOM 25 C LIG 1 -14.224 -2.583 0.220 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -15.540 -2.519 -0.234 0.00 0.00 +0.050 A ATOM 27 C LIG 1 -15.918 -3.157 -1.422 0.00 0.00 +0.014 A ATOM 28 C LIG 1 -14.971 -3.861 -2.162 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -13.651 -3.924 -1.716 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -16.535 -1.768 0.548 0.00 0.00 +0.272 A ATOM 31 O LIG 1 -17.704 -1.687 0.189 0.00 0.00 -0.266 OA ATOM 32 N LIG 1 -16.074 -1.163 1.693 0.00 0.00 -0.242 N ATOM 33 H LIG 1 -16.747 -0.641 2.247 0.00 0.00 +0.192 HD ATOM 34 C LIG 1 -13.275 -3.287 -0.530 0.00 0.00 +0.010 A ATOM 35 N LIG 1 -14.803 -1.217 2.170 0.00 0.00 -0.175 NA ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 11 16 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 36 ATOM 36 C LIG 1 2.832 3.599 -0.912 0.00 0.00 +0.000 C BRANCH 36 37 ATOM 37 C LIG 1 3.073 2.115 -0.625 0.00 0.00 +0.000 C BRANCH 37 38 ATOM 38 C LIG 1 3.006 1.246 -1.883 0.00 0.00 +0.000 C BRANCH 38 39 ATOM 39 C LIG 1 3.444 -0.205 -1.651 0.00 0.00 +0.009 C BRANCH 39 40 ATOM 40 C LIG 1 4.943 -0.396 -1.404 0.00 0.00 +0.096 C BRANCH 40 43 ATOM 41 N LIG 1 7.147 -0.311 -2.392 0.00 0.00 -0.314 N ATOM 42 H LIG 1 7.474 -0.352 -1.425 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 5.801 -0.158 -2.635 0.00 0.00 +0.213 C ATOM 44 O LIG 1 5.356 0.133 -3.739 0.00 0.00 -0.276 OA BRANCH 41 45 ATOM 45 C LIG 1 8.134 -0.014 -3.418 0.00 0.00 +0.123 C BRANCH 45 46 ATOM 46 C LIG 1 8.339 1.499 -3.623 0.00 0.00 +0.120 C BRANCH 46 47 ATOM 47 N LIG 1 8.694 2.175 -2.356 0.00 0.00 -0.342 N ATOM 48 H LIG 1 8.094 1.813 -1.610 0.00 0.00 +0.146 HD BRANCH 47 57 ATOM 49 N LIG 1 10.743 -0.027 0.872 0.00 0.00 -0.222 N ATOM 50 C LIG 1 9.803 0.491 0.018 0.00 0.00 +0.256 C ATOM 51 O LIG 1 8.601 0.281 -0.013 0.00 0.00 -0.269 OA ATOM 52 C LIG 1 10.513 1.351 -0.932 0.00 0.00 +0.070 A ATOM 53 C LIG 1 11.860 1.265 -0.626 0.00 0.00 +0.051 A ATOM 54 C LIG 1 12.830 1.925 -1.355 0.00 0.00 +0.014 A ATOM 55 C LIG 1 12.396 2.694 -2.434 0.00 0.00 +0.003 A ATOM 56 C LIG 1 11.025 2.772 -2.756 0.00 0.00 +0.024 A ATOM 57 C LIG 1 10.048 2.099 -2.002 0.00 0.00 +0.040 A ATOM 58 C LIG 1 12.002 0.358 0.509 0.00 0.00 +0.255 C ATOM 59 O LIG 1 13.071 0.015 0.973 0.00 0.00 -0.270 OA BRANCH 49 64 ATOM 60 C LIG 1 11.088 -4.804 1.558 0.00 0.00 +0.141 C ATOM 61 N LIG 1 11.144 -3.441 2.054 0.00 0.00 -0.244 N ATOM 62 C LIG 1 10.703 -2.435 1.203 0.00 0.00 +0.243 C ATOM 63 O LIG 1 10.487 -2.630 0.003 0.00 0.00 -0.273 OA ATOM 64 C LIG 1 10.433 -1.068 1.850 0.00 0.00 +0.171 C ATOM 65 C LIG 1 11.076 -0.876 3.220 0.00 0.00 +0.041 C ATOM 66 C LIG 1 12.282 -1.765 3.443 0.00 0.00 +0.099 C ATOM 67 C LIG 1 11.968 -3.209 3.151 0.00 0.00 +0.222 C ATOM 68 O LIG 1 12.500 -4.108 3.802 0.00 0.00 -0.275 OA ENDBRANCH 49 64 ENDBRANCH 47 57 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 19