REMARK Name = BDB017496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.267 -0.959 2.372 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.908 -2.294 2.590 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.395 -2.740 2.333 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.363 -1.863 1.848 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -1.001 -0.529 1.628 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.302 -0.079 1.889 0.00 0.00 +0.025 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.196 0.631 2.458 0.00 0.00 +0.248 C ATOM 8 N LIG 1 2.601 -0.600 2.650 0.00 0.00 -0.282 N ATOM 9 H LIG 1 3.204 -1.357 2.947 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 2.686 1.662 2.046 0.00 0.00 -0.270 OA BRANCH 7 16 ATOM 11 C LIG 1 6.913 1.070 2.052 0.00 0.00 +0.070 A ATOM 12 C LIG 1 7.355 0.689 3.326 0.00 0.00 +0.145 A ATOM 13 F LIG 1 8.667 0.707 3.605 0.00 0.00 -0.204 F ATOM 14 C LIG 1 6.462 0.282 4.317 0.00 0.00 +0.041 A ATOM 15 C LIG 1 5.097 0.243 4.041 0.00 0.00 +0.016 A ATOM 16 C LIG 1 4.642 0.648 2.782 0.00 0.00 +0.039 A ATOM 17 C LIG 1 5.540 1.079 1.797 0.00 0.00 +0.039 A BRANCH 11 19 ATOM 18 C LIG 1 7.690 1.586 -0.268 0.00 0.00 +0.242 C ATOM 19 N LIG 1 7.895 1.420 1.097 0.00 0.00 -0.281 N ATOM 20 H LIG 1 8.864 1.318 1.412 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 6.625 1.398 -0.853 0.00 0.00 -0.273 OA BRANCH 18 24 ATOM 22 C LIG 1 9.397 0.211 -2.774 0.00 0.00 +0.237 C ATOM 23 N LIG 1 9.025 1.468 -2.375 0.00 0.00 -0.280 N ATOM 24 C LIG 1 8.957 2.052 -1.021 0.00 0.00 +0.193 C ATOM 25 C LIG 1 8.861 3.533 -1.291 0.00 0.00 -0.014 A ATOM 26 C LIG 1 8.673 3.756 -2.657 0.00 0.00 -0.025 A ATOM 27 C LIG 1 8.516 5.036 -3.159 0.00 0.00 +0.005 A ATOM 28 C LIG 1 8.565 6.107 -2.265 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.760 5.885 -0.896 0.00 0.00 +0.000 A ATOM 30 C LIG 1 8.912 4.590 -0.396 0.00 0.00 +0.006 A ATOM 31 C LIG 1 8.651 2.453 -3.391 0.00 0.00 +0.144 C ATOM 32 O LIG 1 9.390 -0.079 -3.981 0.00 0.00 -0.274 OA BRANCH 22 33 ATOM 33 C LIG 1 9.875 -0.895 -1.788 0.00 0.00 +0.162 C BRANCH 33 34 ATOM 34 C LIG 1 8.826 -1.502 -0.828 0.00 0.00 +0.023 C ATOM 35 C LIG 1 7.500 -1.849 -1.532 0.00 0.00 +0.034 C ATOM 36 C LIG 1 7.604 -3.107 -2.384 0.00 0.00 +0.160 C ATOM 37 O LIG 1 8.070 -4.208 -1.607 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 9.360 -3.981 -1.051 0.00 0.00 +0.160 C ATOM 39 C LIG 1 9.340 -2.776 -0.120 0.00 0.00 +0.034 C ENDBRANCH 33 34 BRANCH 33 41 ATOM 40 C LIG 1 11.467 -0.080 0.044 0.00 0.00 +0.230 C ATOM 41 N LIG 1 11.188 -0.569 -1.213 0.00 0.00 -0.302 N ATOM 42 H LIG 1 11.957 -0.610 -1.874 0.00 0.00 +0.150 HD ATOM 43 O LIG 1 10.607 0.179 0.886 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C LIG 1 12.976 0.106 0.309 0.00 0.00 +0.137 C ATOM 45 C LIG 1 13.623 -1.269 0.468 0.00 0.00 +0.034 C BRANCH 44 47 ATOM 46 C LIG 1 12.985 2.318 1.332 0.00 0.00 +0.101 C ATOM 47 N LIG 1 13.213 0.894 1.536 0.00 0.00 -0.309 NA ATOM 48 H LIG 1 12.576 0.551 2.258 0.00 0.00 +0.122 HD ENDBRANCH 44 47 ENDBRANCH 40 44 ENDBRANCH 33 41 ENDBRANCH 22 33 ENDBRANCH 18 24 ENDBRANCH 11 19 ENDBRANCH 7 16 ENDBRANCH 1 8 BRANCH 4 49 ATOM 49 N LIG 1 -2.696 -2.225 1.561 0.00 0.00 -0.285 N ATOM 50 H LIG 1 -3.282 -1.473 1.217 0.00 0.00 +0.155 HD ATOM 51 C LIG 1 -3.308 -3.448 1.788 0.00 0.00 +0.229 C ATOM 52 O LIG 1 -2.745 -4.436 2.255 0.00 0.00 -0.274 OA BRANCH 51 53 ATOM 53 C LIG 1 -4.792 -3.508 1.381 0.00 0.00 +0.087 C ATOM 54 C LIG 1 -5.602 -2.295 1.795 0.00 0.00 -0.010 A ATOM 55 C LIG 1 -6.336 -1.789 0.717 0.00 0.00 +0.041 A ATOM 56 C LIG 1 -7.088 -0.641 0.874 0.00 0.00 +0.027 A ATOM 57 C LIG 1 -7.095 0.021 2.118 0.00 0.00 -0.041 A ATOM 58 C LIG 1 -6.389 -0.530 3.205 0.00 0.00 +0.004 A ATOM 59 N LIG 1 -6.078 -2.555 -0.432 0.00 0.00 -0.269 N ATOM 60 C LIG 1 -6.629 -2.529 -1.695 0.00 0.00 +0.234 C ATOM 61 O LIG 1 -6.024 -3.026 -2.655 0.00 0.00 -0.274 OA ATOM 62 C LIG 1 -5.652 -1.703 3.051 0.00 0.00 +0.007 A ATOM 63 C LIG 1 -4.928 -3.432 -0.152 0.00 0.00 +0.134 C ATOM 64 C LIG 1 -5.454 -4.783 1.922 0.00 0.00 +0.027 C BRANCH 57 65 ATOM 65 C LIG 1 -7.794 1.357 2.245 0.00 0.00 +0.070 C BRANCH 65 66 ATOM 66 C LIG 1 -6.939 2.511 1.763 0.00 0.00 -0.043 A ATOM 67 C LIG 1 -6.995 2.914 0.419 0.00 0.00 +0.007 A ATOM 68 C LIG 1 -6.176 3.945 -0.043 0.00 0.00 +0.038 A ATOM 69 C LIG 1 -5.303 4.571 0.832 0.00 0.00 +0.123 A ATOM 70 F LIG 1 -4.516 5.561 0.387 0.00 0.00 -0.205 F ATOM 71 C LIG 1 -5.234 4.189 2.166 0.00 0.00 +0.038 A ATOM 72 C LIG 1 -6.050 3.158 2.633 0.00 0.00 +0.007 A ENDBRANCH 65 66 ENDBRANCH 57 65 BRANCH 60 73 ATOM 73 C LIG 1 -8.043 -1.980 -1.907 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 N LIG 1 -8.112 -0.550 -2.286 0.00 0.00 -0.287 NA ATOM 75 C LIG 1 -9.498 -0.188 -2.724 0.00 0.00 +0.085 C ATOM 76 C LIG 1 -9.527 0.934 -3.818 0.00 0.00 +0.101 C ATOM 77 N LIG 1 -8.515 1.974 -3.633 0.00 0.00 -0.311 NA ATOM 78 H LIG 1 -8.565 2.648 -4.395 0.00 0.00 +0.122 HD ATOM 79 C LIG 1 -7.163 1.377 -3.562 0.00 0.00 +0.065 C ATOM 80 C LIG 1 -6.358 1.727 -4.818 0.00 0.00 +0.025 C ATOM 81 C LIG 1 -7.130 -0.161 -3.312 0.00 0.00 +0.103 C BRANCH 75 82 ATOM 82 C LIG 1 -10.387 0.262 -1.515 0.00 0.00 +0.105 C BRANCH 82 83 ATOM 83 N LIG 1 -10.708 -0.778 -0.503 0.00 0.00 -0.294 NA ATOM 84 C LIG 1 -11.332 -0.167 0.703 0.00 0.00 +0.079 C ATOM 85 C LIG 1 -11.136 -1.083 1.918 0.00 0.00 +0.026 C ATOM 86 C LIG 1 -12.828 0.176 0.519 0.00 0.00 +0.178 C ATOM 87 O LIG 1 -13.588 -0.955 0.083 0.00 0.00 -0.377 OA ATOM 88 C LIG 1 -13.067 -1.452 -1.153 0.00 0.00 +0.175 C ATOM 89 C LIG 1 -11.587 -1.850 -1.025 0.00 0.00 +0.113 C ENDBRANCH 82 83 ENDBRANCH 75 82 ENDBRANCH 73 74 ENDBRANCH 60 73 ENDBRANCH 51 53 ENDBRANCH 4 49 TORSDOF 17