REMARK Name = BDB017484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.402 0.782 0.428 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.346 0.300 1.206 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -0.977 0.590 0.851 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.262 1.357 -0.287 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.202 1.802 -1.081 0.00 0.00 +0.024 A ATOM 6 C LIG 1 1.123 1.516 -0.731 0.00 0.00 +0.015 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 3.693 1.524 0.617 0.00 0.00 -0.281 N ATOM 8 H LIG 1 3.293 2.404 0.319 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 2.804 0.491 0.849 0.00 0.00 +0.248 C ATOM 10 O LIG 1 3.038 -0.583 1.385 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 10.071 -0.429 -0.068 0.00 0.00 +0.237 C ATOM 12 N LIG 1 9.504 0.129 1.070 0.00 0.00 -0.280 N ATOM 13 C LIG 1 8.290 -0.487 1.684 0.00 0.00 +0.193 C ATOM 14 C LIG 1 7.215 0.507 1.277 0.00 0.00 -0.012 A ATOM 15 C LIG 1 7.850 1.737 1.017 0.00 0.00 -0.025 A ATOM 16 C LIG 1 7.135 2.867 0.669 0.00 0.00 +0.007 A ATOM 17 C LIG 1 5.750 2.748 0.556 0.00 0.00 +0.023 A ATOM 18 C LIG 1 5.092 1.522 0.801 0.00 0.00 +0.034 A ATOM 19 C LIG 1 5.834 0.395 1.179 0.00 0.00 +0.029 A ATOM 20 C LIG 1 9.337 1.586 1.164 0.00 0.00 +0.144 C ATOM 21 O LIG 1 9.793 -1.579 -0.423 0.00 0.00 -0.274 OA BRANCH 13 22 ATOM 22 C LIG 1 7.935 -2.002 1.767 0.00 0.00 +0.242 C ATOM 23 N LIG 1 9.022 -2.852 1.652 0.00 0.00 -0.279 N ATOM 24 H LIG 1 9.690 -2.559 0.939 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 6.802 -2.391 2.044 0.00 0.00 -0.273 OA BRANCH 23 26 ATOM 26 C LIG 1 9.009 -4.239 1.924 0.00 0.00 +0.105 A ATOM 27 C LIG 1 8.241 -4.841 2.924 0.00 0.00 +0.147 A ATOM 28 F LIG 1 7.516 -4.110 3.783 0.00 0.00 -0.203 F ATOM 29 C LIG 1 8.281 -6.222 3.129 0.00 0.00 +0.040 A ATOM 30 C LIG 1 9.107 -7.024 2.340 0.00 0.00 +0.006 A ATOM 31 C LIG 1 9.910 -6.437 1.364 0.00 0.00 +0.040 A ATOM 32 C LIG 1 9.862 -5.057 1.173 0.00 0.00 +0.147 A ATOM 33 F LIG 1 10.652 -4.511 0.235 0.00 0.00 -0.203 F ENDBRANCH 23 26 ENDBRANCH 13 22 BRANCH 11 34 ATOM 34 C LIG 1 11.219 0.319 -0.794 0.00 0.00 +0.162 C BRANCH 34 35 ATOM 35 C LIG 1 10.915 0.666 -2.272 0.00 0.00 +0.023 C ATOM 36 C LIG 1 9.782 1.696 -2.413 0.00 0.00 +0.034 C ATOM 37 C LIG 1 9.522 2.026 -3.880 0.00 0.00 +0.160 C ATOM 38 O LIG 1 9.240 0.844 -4.625 0.00 0.00 -0.380 OA ATOM 39 C LIG 1 10.330 -0.077 -4.609 0.00 0.00 +0.160 C ATOM 40 C LIG 1 10.619 -0.539 -3.186 0.00 0.00 +0.034 C ENDBRANCH 34 35 BRANCH 34 42 ATOM 41 C LIG 1 13.270 -0.464 0.347 0.00 0.00 +0.230 C ATOM 42 N LIG 1 12.379 -0.576 -0.702 0.00 0.00 -0.302 N ATOM 43 H LIG 1 12.243 -1.510 -1.076 0.00 0.00 +0.150 HD ATOM 44 O LIG 1 13.241 0.465 1.150 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 C LIG 1 14.292 -1.619 0.428 0.00 0.00 +0.137 C ATOM 46 C LIG 1 13.688 -2.747 1.261 0.00 0.00 +0.034 C BRANCH 45 48 ATOM 47 C LIG 1 16.322 -0.313 0.165 0.00 0.00 +0.101 C ATOM 48 N LIG 1 15.550 -1.171 1.058 0.00 0.00 -0.309 NA ATOM 49 H LIG 1 15.300 -0.627 1.891 0.00 0.00 +0.122 HD ENDBRANCH 45 48 ENDBRANCH 41 45 ENDBRANCH 34 42 ENDBRANCH 11 34 ENDBRANCH 7 18 ENDBRANCH 1 9 BRANCH 4 50 ATOM 50 N LIG 1 -2.619 1.640 -0.550 0.00 0.00 -0.285 N ATOM 51 H LIG 1 -3.280 1.258 0.117 0.00 0.00 +0.155 HD ATOM 52 C LIG 1 -3.131 2.475 -1.533 0.00 0.00 +0.229 C ATOM 53 O LIG 1 -2.457 3.057 -2.381 0.00 0.00 -0.274 OA BRANCH 52 54 ATOM 54 C LIG 1 -4.660 2.630 -1.513 0.00 0.00 +0.087 C ATOM 55 C LIG 1 -5.236 2.874 -0.131 0.00 0.00 -0.010 A ATOM 56 C LIG 1 -6.303 2.007 0.128 0.00 0.00 +0.041 A ATOM 57 C LIG 1 -6.949 2.042 1.353 0.00 0.00 +0.027 A ATOM 58 C LIG 1 -6.541 2.983 2.317 0.00 0.00 -0.041 A ATOM 59 C LIG 1 -5.490 3.873 2.024 0.00 0.00 +0.004 A ATOM 60 N LIG 1 -6.493 1.150 -0.968 0.00 0.00 -0.269 N ATOM 61 C LIG 1 -7.495 0.240 -1.263 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -7.281 -0.660 -2.083 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 -4.829 3.821 0.799 0.00 0.00 +0.007 A ATOM 64 C LIG 1 -5.344 1.297 -1.880 0.00 0.00 +0.134 C ATOM 65 C LIG 1 -5.113 3.745 -2.467 0.00 0.00 +0.027 C BRANCH 58 66 ATOM 66 C LIG 1 -7.243 3.061 3.655 0.00 0.00 +0.070 C BRANCH 66 67 ATOM 67 C LIG 1 -8.370 4.068 3.676 0.00 0.00 -0.043 A ATOM 68 C LIG 1 -8.128 5.395 4.067 0.00 0.00 +0.007 A ATOM 69 C LIG 1 -9.165 6.328 4.073 0.00 0.00 +0.038 A ATOM 70 C LIG 1 -10.441 5.938 3.684 0.00 0.00 +0.123 A ATOM 71 F LIG 1 -11.434 6.837 3.692 0.00 0.00 -0.205 F ATOM 72 C LIG 1 -10.699 4.635 3.284 0.00 0.00 +0.038 A ATOM 73 C LIG 1 -9.665 3.696 3.279 0.00 0.00 +0.007 A ENDBRANCH 66 67 ENDBRANCH 58 66 BRANCH 61 74 ATOM 74 C LIG 1 -8.872 0.439 -0.596 0.00 0.00 +0.181 C BRANCH 74 75 ATOM 75 N LIG 1 -9.986 0.156 -1.522 0.00 0.00 -0.287 NA ATOM 76 C LIG 1 -10.282 -1.282 -1.774 0.00 0.00 +0.085 C ATOM 77 C LIG 1 -11.333 -1.419 -2.932 0.00 0.00 +0.101 C ATOM 78 N LIG 1 -11.969 -0.144 -3.348 0.00 0.00 -0.311 NA ATOM 79 H LIG 1 -11.215 0.417 -3.756 0.00 0.00 +0.122 HD ATOM 80 C LIG 1 -12.406 0.575 -2.135 0.00 0.00 +0.065 C ATOM 81 C LIG 1 -13.162 1.841 -2.542 0.00 0.00 +0.025 C ATOM 82 C LIG 1 -11.206 0.919 -1.200 0.00 0.00 +0.103 C BRANCH 76 83 ATOM 83 C LIG 1 -10.756 -2.084 -0.513 0.00 0.00 +0.105 C BRANCH 83 84 ATOM 84 N LIG 1 -10.891 -3.543 -0.731 0.00 0.00 -0.294 NA ATOM 85 C LIG 1 -9.556 -4.201 -0.847 0.00 0.00 +0.079 C ATOM 86 C LIG 1 -9.434 -4.815 -2.243 0.00 0.00 +0.026 C ATOM 87 C LIG 1 -9.287 -5.281 0.230 0.00 0.00 +0.178 C ATOM 88 O LIG 1 -9.549 -4.768 1.539 0.00 0.00 -0.377 OA ATOM 89 C LIG 1 -10.900 -4.307 1.681 0.00 0.00 +0.175 C ATOM 90 C LIG 1 -11.671 -4.164 0.357 0.00 0.00 +0.113 C ENDBRANCH 83 84 ENDBRANCH 76 83 ENDBRANCH 74 75 ENDBRANCH 61 74 ENDBRANCH 52 54 ENDBRANCH 4 50 TORSDOF 17