REMARK Name = BDB015287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.311 2.054 0.543 0.00 0.00 +0.391 C ATOM 2 F LIG 1 -1.294 3.296 1.130 0.00 0.00 -0.188 F ATOM 3 F LIG 1 -1.665 1.216 1.570 0.00 0.00 -0.188 F ENDROOT BRANCH 1 6 ATOM 4 N LIG 1 0.699 0.697 0.717 0.00 0.00 -0.280 N ATOM 5 H LIG 1 0.096 0.172 1.345 0.00 0.00 +0.155 HD ATOM 6 C LIG 1 0.090 1.719 -0.002 0.00 0.00 +0.293 C ATOM 7 O LIG 1 0.601 2.356 -0.916 0.00 0.00 -0.269 OA BRANCH 4 15 ATOM 8 C LIG 1 7.733 2.243 -0.521 0.00 0.00 +0.237 C ATOM 9 N LIG 1 6.810 1.311 -0.053 0.00 0.00 -0.284 N ATOM 10 C LIG 1 7.215 -0.012 0.448 0.00 0.00 +0.167 C ATOM 11 C LIG 1 6.227 -0.561 1.488 0.00 0.00 +0.067 C ATOM 12 C LIG 1 4.780 -0.301 1.153 0.00 0.00 -0.040 A ATOM 13 C LIG 1 4.421 0.678 0.212 0.00 0.00 -0.025 A ATOM 14 C LIG 1 3.059 0.989 0.013 0.00 0.00 +0.028 A ATOM 15 C LIG 1 2.065 0.350 0.750 0.00 0.00 +0.034 A ATOM 16 C LIG 1 2.437 -0.657 1.647 0.00 0.00 +0.023 A ATOM 17 C LIG 1 3.780 -0.979 1.854 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.465 1.398 -0.613 0.00 0.00 +0.144 C ATOM 19 O LIG 1 7.464 3.015 -1.444 0.00 0.00 -0.274 OA BRANCH 10 20 ATOM 20 C LIG 1 7.414 -1.073 -0.667 0.00 0.00 +0.234 C ATOM 21 N LIG 1 8.453 -1.947 -0.421 0.00 0.00 -0.307 N ATOM 22 H LIG 1 9.173 -1.698 0.245 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 6.676 -1.192 -1.639 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 8.743 -3.082 -1.289 0.00 0.00 +0.103 C ATOM 25 C LIG 1 10.245 -3.227 -1.433 0.00 0.00 -0.024 A ATOM 26 C LIG 1 10.970 -4.209 -0.727 0.00 0.00 -0.042 A ATOM 27 C LIG 1 12.367 -4.263 -0.865 0.00 0.00 +0.004 A ATOM 28 C LIG 1 13.039 -3.358 -1.690 0.00 0.00 +0.000 A ATOM 29 C LIG 1 12.322 -2.384 -2.385 0.00 0.00 +0.000 A ATOM 30 C LIG 1 10.284 -5.242 0.131 0.00 0.00 +0.035 C ATOM 31 C LIG 1 8.844 -4.874 0.487 0.00 0.00 +0.007 C ATOM 32 C LIG 1 10.935 -2.318 -2.254 0.00 0.00 +0.006 A ATOM 33 C LIG 1 8.097 -4.359 -0.740 0.00 0.00 +0.027 C ENDBRANCH 21 24 ENDBRANCH 10 20 BRANCH 8 34 ATOM 34 C LIG 1 9.080 2.404 0.238 0.00 0.00 +0.164 C BRANCH 34 36 ATOM 35 C LIG 1 10.940 1.997 -1.343 0.00 0.00 +0.230 C ATOM 36 N LIG 1 10.047 2.870 -0.755 0.00 0.00 -0.302 N ATOM 37 H LIG 1 9.748 3.664 -1.310 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 11.033 0.816 -1.013 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 11.789 2.627 -2.475 0.00 0.00 +0.137 C ATOM 40 C LIG 1 11.071 2.352 -3.799 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 14.054 2.570 -3.415 0.00 0.00 +0.101 C ATOM 42 N LIG 1 13.150 2.067 -2.396 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 13.082 1.047 -2.440 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 34 36 BRANCH 34 44 ATOM 44 C LIG 1 8.989 3.387 1.452 0.00 0.00 -0.011 C ATOM 45 C LIG 1 10.383 3.560 2.086 0.00 0.00 +0.013 C ATOM 46 C LIG 1 8.485 4.789 1.052 0.00 0.00 +0.013 C ATOM 47 C LIG 1 8.054 2.831 2.545 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 -2.380 2.036 -0.537 0.00 0.00 +0.389 C ATOM 49 F LIG 1 -3.581 2.384 0.036 0.00 0.00 -0.191 F ATOM 50 F LIG 1 -2.144 3.009 -1.468 0.00 0.00 -0.191 F BRANCH 48 51 ATOM 51 C LIG 1 -2.538 0.692 -1.226 0.00 0.00 +0.390 C ATOM 52 F LIG 1 -3.534 0.781 -2.162 0.00 0.00 -0.188 F ATOM 53 F LIG 1 -1.410 0.378 -1.925 0.00 0.00 -0.188 F BRANCH 51 54 ATOM 54 C LIG 1 -2.867 -0.393 -0.193 0.00 0.00 +0.289 C ATOM 55 N LIG 1 -4.192 -0.473 0.195 0.00 0.00 -0.306 N ATOM 56 H LIG 1 -4.893 -0.022 -0.405 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -1.986 -1.102 0.312 0.00 0.00 -0.269 OA BRANCH 55 58 ATOM 58 C LIG 1 -4.662 -1.525 1.099 0.00 0.00 +0.093 C ATOM 59 C LIG 1 -5.465 -2.603 0.356 0.00 0.00 +0.131 C ATOM 60 N LIG 1 -6.870 -2.276 0.583 0.00 0.00 -0.287 N ATOM 61 C LIG 1 -7.868 -2.975 -0.058 0.00 0.00 +0.237 C ATOM 62 O LIG 1 -7.613 -3.771 -0.967 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 -7.019 -1.089 1.422 0.00 0.00 +0.164 C ATOM 64 C LIG 1 -5.665 -0.978 2.126 0.00 0.00 +0.055 C BRANCH 63 65 ATOM 65 C LIG 1 -7.268 0.173 0.567 0.00 0.00 +0.234 C ATOM 66 N LIG 1 -8.001 1.154 1.197 0.00 0.00 -0.307 N ATOM 67 H LIG 1 -8.305 1.049 2.155 0.00 0.00 +0.149 HD ATOM 68 O LIG 1 -6.783 0.314 -0.554 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 -8.291 2.430 0.553 0.00 0.00 +0.103 C ATOM 70 C LIG 1 -9.551 3.061 1.127 0.00 0.00 -0.024 A ATOM 71 C LIG 1 -9.636 4.443 1.393 0.00 0.00 -0.042 A ATOM 72 C LIG 1 -10.834 4.988 1.892 0.00 0.00 +0.004 A ATOM 73 C LIG 1 -11.957 4.182 2.080 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -11.893 2.826 1.785 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -8.451 5.359 1.188 0.00 0.00 +0.035 C ATOM 76 C LIG 1 -7.397 4.772 0.252 0.00 0.00 +0.007 C ATOM 77 C LIG 1 -10.701 2.273 1.310 0.00 0.00 +0.006 A ATOM 78 C LIG 1 -7.060 3.348 0.666 0.00 0.00 +0.027 C ENDBRANCH 66 69 ENDBRANCH 63 65 BRANCH 61 79 ATOM 79 C LIG 1 -9.332 -2.787 0.421 0.00 0.00 +0.164 C BRANCH 79 80 ATOM 80 N LIG 1 -10.148 -2.670 -0.790 0.00 0.00 -0.302 N ATOM 81 H LIG 1 -9.849 -3.216 -1.593 0.00 0.00 +0.150 HD ATOM 82 C LIG 1 -11.131 -1.720 -0.932 0.00 0.00 +0.230 C ATOM 83 O LIG 1 -11.444 -0.943 -0.026 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 C LIG 1 -11.824 -1.704 -2.313 0.00 0.00 +0.137 C ATOM 85 C LIG 1 -11.079 -0.743 -3.238 0.00 0.00 +0.034 C BRANCH 84 86 ATOM 86 N LIG 1 -13.228 -1.256 -2.179 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 -13.232 -0.466 -1.530 0.00 0.00 +0.122 HD ATOM 88 C LIG 1 -14.069 -2.304 -1.625 0.00 0.00 +0.101 C ENDBRANCH 84 86 ENDBRANCH 82 84 ENDBRANCH 79 80 BRANCH 79 89 ATOM 89 C LIG 1 -9.810 -3.956 1.355 0.00 0.00 -0.011 C ATOM 90 C LIG 1 -11.222 -3.646 1.900 0.00 0.00 +0.013 C ATOM 91 C LIG 1 -8.870 -4.101 2.572 0.00 0.00 +0.013 C ATOM 92 C LIG 1 -9.869 -5.309 0.619 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