REMARK Name = BDB045344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.377 0.760 1.709 0.00 0.00 +0.391 C ATOM 2 F LIG 1 1.405 1.597 1.373 0.00 0.00 -0.188 F ATOM 3 F LIG 1 -0.675 1.622 1.901 0.00 0.00 -0.188 F ENDROOT BRANCH 1 6 ATOM 4 N LIG 1 1.698 -0.888 3.185 0.00 0.00 -0.280 N ATOM 5 H LIG 1 1.536 -1.401 4.052 0.00 0.00 +0.155 HD ATOM 6 C LIG 1 0.671 -0.017 2.995 0.00 0.00 +0.293 C ATOM 7 O LIG 1 -0.113 0.061 3.957 0.00 0.00 -0.269 OA BRANCH 4 15 ATOM 8 C LIG 1 7.485 1.477 0.677 0.00 0.00 +0.237 C ATOM 9 N LIG 1 6.952 0.206 0.528 0.00 0.00 -0.284 N ATOM 10 C LIG 1 7.691 -1.056 0.739 0.00 0.00 +0.167 C ATOM 11 C LIG 1 6.792 -2.296 0.975 0.00 0.00 +0.067 C ATOM 12 C LIG 1 5.442 -1.948 1.551 0.00 0.00 -0.040 A ATOM 13 C LIG 1 4.816 -0.777 1.099 0.00 0.00 -0.025 A ATOM 14 C LIG 1 3.558 -0.400 1.606 0.00 0.00 +0.028 A ATOM 15 C LIG 1 2.913 -1.187 2.553 0.00 0.00 +0.034 A ATOM 16 C LIG 1 3.549 -2.364 2.986 0.00 0.00 +0.023 A ATOM 17 C LIG 1 4.795 -2.752 2.482 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.562 0.080 0.093 0.00 0.00 +0.144 C ATOM 19 O LIG 1 6.827 2.484 0.391 0.00 0.00 -0.274 OA BRANCH 10 20 ATOM 20 C LIG 1 8.635 -1.385 -0.439 0.00 0.00 +0.234 C ATOM 21 N LIG 1 9.631 -2.281 -0.094 0.00 0.00 -0.307 N ATOM 22 H LIG 1 9.796 -2.431 0.891 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 8.462 -0.926 -1.565 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 10.714 -2.724 -0.973 0.00 0.00 +0.103 C ATOM 25 C LIG 1 10.256 -3.535 -2.172 0.00 0.00 -0.024 A ATOM 26 C LIG 1 10.646 -3.202 -3.484 0.00 0.00 -0.042 A ATOM 27 C LIG 1 10.280 -4.034 -4.558 0.00 0.00 +0.004 A ATOM 28 C LIG 1 9.515 -5.176 -4.340 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.099 -5.496 -3.050 0.00 0.00 +0.000 A ATOM 30 C LIG 1 11.512 -1.996 -3.773 0.00 0.00 +0.035 C ATOM 31 C LIG 1 11.477 -0.962 -2.655 0.00 0.00 +0.007 C ATOM 32 C LIG 1 9.475 -4.689 -1.971 0.00 0.00 +0.006 A ATOM 33 C LIG 1 11.730 -1.619 -1.307 0.00 0.00 +0.027 C ENDBRANCH 21 24 ENDBRANCH 10 20 BRANCH 8 34 ATOM 34 C LIG 1 8.929 1.666 1.235 0.00 0.00 +0.164 C BRANCH 34 36 ATOM 35 C LIG 1 10.461 2.493 -0.535 0.00 0.00 +0.230 C ATOM 36 N LIG 1 9.473 2.736 0.394 0.00 0.00 -0.302 N ATOM 37 H LIG 1 8.799 3.463 0.172 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 11.189 1.500 -0.491 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 10.522 3.535 -1.680 0.00 0.00 +0.137 C ATOM 40 C LIG 1 9.478 3.117 -2.718 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 12.088 4.500 -3.304 0.00 0.00 +0.101 C ATOM 42 N LIG 1 11.909 3.593 -2.188 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 12.195 2.645 -2.441 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 34 36 BRANCH 34 44 ATOM 44 C LIG 1 8.973 2.048 2.755 0.00 0.00 -0.011 C ATOM 45 C LIG 1 10.443 2.077 3.230 0.00 0.00 +0.013 C ATOM 46 C LIG 1 8.352 3.434 3.037 0.00 0.00 +0.013 C ATOM 47 C LIG 1 8.236 1.008 3.620 0.00 0.00 +0.013 C ENDBRANCH 34 44 ENDBRANCH 8 34 ENDBRANCH 4 15 ENDBRANCH 1 6 BRANCH 1 48 ATOM 48 C LIG 1 0.048 -0.138 0.526 0.00 0.00 +0.389 C ATOM 49 F LIG 1 -0.347 0.634 -0.536 0.00 0.00 -0.191 F ATOM 50 F LIG 1 1.196 -0.750 0.093 0.00 0.00 -0.191 F BRANCH 48 51 ATOM 51 C LIG 1 -0.992 -1.218 0.771 0.00 0.00 +0.390 C ATOM 52 F LIG 1 -1.061 -2.015 -0.350 0.00 0.00 -0.188 F ATOM 53 F LIG 1 -0.566 -2.062 1.757 0.00 0.00 -0.188 F BRANCH 51 54 ATOM 54 C LIG 1 -2.391 -0.676 1.092 0.00 0.00 +0.289 C ATOM 55 N LIG 1 -3.362 -0.987 0.141 0.00 0.00 -0.306 N ATOM 56 H LIG 1 -3.067 -1.662 -0.561 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -2.655 -0.079 2.131 0.00 0.00 -0.269 OA BRANCH 55 58 ATOM 58 C LIG 1 -4.767 -1.019 0.512 0.00 0.00 +0.093 C ATOM 59 C LIG 1 -5.714 -1.365 -0.638 0.00 0.00 +0.131 C ATOM 60 N LIG 1 -7.003 -0.998 -0.085 0.00 0.00 -0.287 N ATOM 61 C LIG 1 -8.085 -1.832 -0.220 0.00 0.00 +0.237 C ATOM 62 O LIG 1 -8.126 -2.691 -1.110 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 -6.868 0.233 0.705 0.00 0.00 +0.164 C ATOM 64 C LIG 1 -5.365 0.286 1.058 0.00 0.00 +0.055 C BRANCH 63 65 ATOM 65 C LIG 1 -7.243 1.476 -0.140 0.00 0.00 +0.234 C ATOM 66 N LIG 1 -8.514 1.971 0.061 0.00 0.00 -0.307 N ATOM 67 H LIG 1 -9.277 1.340 0.310 0.00 0.00 +0.149 HD ATOM 68 O LIG 1 -6.466 1.978 -0.953 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 -8.916 3.276 -0.453 0.00 0.00 +0.103 C ATOM 70 C LIG 1 -10.013 3.150 -1.489 0.00 0.00 -0.024 A ATOM 71 C LIG 1 -11.341 3.538 -1.221 0.00 0.00 -0.042 A ATOM 72 C LIG 1 -12.306 3.440 -2.238 0.00 0.00 +0.004 A ATOM 73 C LIG 1 -11.969 2.940 -3.495 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -10.664 2.532 -3.751 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -11.745 4.105 0.120 0.00 0.00 +0.035 C ATOM 76 C LIG 1 -10.714 3.857 1.221 0.00 0.00 +0.007 C ATOM 77 C LIG 1 -9.694 2.629 -2.753 0.00 0.00 +0.006 A ATOM 78 C LIG 1 -9.315 4.188 0.717 0.00 0.00 +0.027 C ENDBRANCH 66 69 ENDBRANCH 63 65 BRANCH 61 79 ATOM 79 C LIG 1 -9.215 -1.766 0.835 0.00 0.00 +0.164 C BRANCH 79 80 ATOM 80 N LIG 1 -10.473 -1.888 0.096 0.00 0.00 -0.302 N ATOM 81 H LIG 1 -10.537 -2.687 -0.525 0.00 0.00 +0.150 HD ATOM 82 C LIG 1 -11.164 -0.759 -0.281 0.00 0.00 +0.230 C ATOM 83 O LIG 1 -10.815 0.361 0.080 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 C LIG 1 -12.398 -1.030 -1.177 0.00 0.00 +0.137 C ATOM 85 C LIG 1 -11.932 -1.272 -2.608 0.00 0.00 +0.034 C BRANCH 84 86 ATOM 86 N LIG 1 -13.324 0.126 -1.174 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 -12.759 0.964 -1.349 0.00 0.00 +0.122 HD ATOM 88 C LIG 1 -14.003 0.288 0.109 0.00 0.00 +0.101 C ENDBRANCH 84 86 ENDBRANCH 82 84 ENDBRANCH 79 80 BRANCH 79 89 ATOM 89 C LIG 1 -9.082 -2.868 1.936 0.00 0.00 -0.011 C ATOM 90 C LIG 1 -10.192 -2.650 2.987 0.00 0.00 +0.013 C ATOM 91 C LIG 1 -7.721 -2.778 2.655 0.00 0.00 +0.013 C ATOM 92 C LIG 1 -9.243 -4.293 1.372 0.00 0.00 +0.013 C ENDBRANCH 79 89 ENDBRANCH 61 79 ENDBRANCH 55 58 ENDBRANCH 51 54 ENDBRANCH 48 51 ENDBRANCH 1 48 TORSDOF 20