REMARK Name = BDB044257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.722 -0.945 -1.759 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.013 -0.090 -2.558 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.144 0.905 -2.419 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.358 -2.099 -1.524 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.043 -0.374 -1.196 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -3.898 -1.432 0.099 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -2.610 -1.449 -0.376 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -1.937 -2.111 -0.001 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -4.747 -0.643 -0.309 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -4.162 -2.458 1.217 0.00 0.00 +0.163 C BRANCH 10 12 ATOM 11 C LIG 1 -5.148 -1.054 2.962 0.00 0.00 +0.234 C ATOM 12 N LIG 1 -5.316 -2.034 1.999 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -6.212 -2.026 1.523 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 -4.042 -0.710 3.369 0.00 0.00 -0.274 OA BRANCH 11 17 ATOM 15 C LIG 1 -7.784 0.168 1.645 0.00 0.00 +0.237 C ATOM 16 N LIG 1 -7.623 -0.676 2.725 0.00 0.00 -0.288 N ATOM 17 C LIG 1 -6.447 -0.532 3.597 0.00 0.00 +0.162 C ATOM 18 C LIG 1 -6.791 -1.367 4.835 0.00 0.00 +0.033 C ATOM 19 C LIG 1 -8.311 -1.423 4.830 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -8.636 -1.517 3.351 0.00 0.00 +0.109 C ATOM 21 O LIG 1 -6.912 0.981 1.339 0.00 0.00 -0.274 OA BRANCH 15 22 ATOM 22 C LIG 1 -9.099 0.119 0.855 0.00 0.00 +0.163 C BRANCH 22 25 ATOM 23 C LIG 1 -8.421 -1.017 -2.700 0.00 0.00 +0.109 C ATOM 24 C LIG 1 -8.958 -1.084 -1.297 0.00 0.00 +0.211 C ATOM 25 N LIG 1 -8.739 0.060 -0.559 0.00 0.00 -0.304 N ATOM 26 H LIG 1 -7.989 0.675 -0.856 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -9.551 -2.066 -0.864 0.00 0.00 -0.276 OA ENDBRANCH 22 25 BRANCH 22 28 ATOM 28 C LIG 1 -9.858 1.410 1.205 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 -11.332 1.342 0.942 0.00 0.00 -0.019 A ATOM 30 C LIG 1 -12.011 1.641 -0.279 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -13.385 1.517 -0.046 0.00 0.00 +0.056 A ATOM 32 C LIG 1 -14.333 1.782 -1.054 0.00 0.00 +0.027 A ATOM 33 C LIG 1 -13.871 2.174 -2.313 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -12.511 2.293 -2.569 0.00 0.00 +0.001 A ATOM 35 N LIG 1 -13.551 1.125 1.278 0.00 0.00 -0.289 N ATOM 36 C LIG 1 -14.774 0.868 1.906 0.00 0.00 +0.348 C ATOM 37 O LIG 1 -14.795 0.566 3.095 0.00 0.00 -0.276 OA ATOM 38 C LIG 1 -11.575 2.034 -1.562 0.00 0.00 +0.010 A ATOM 39 C LIG 1 -12.307 1.041 1.867 0.00 0.00 +0.098 A ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 15 22 ENDBRANCH 11 17 ENDBRANCH 10 12 BRANCH 10 40 ATOM 40 C LIG 1 -4.265 -3.892 0.694 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -5.282 -4.133 -0.397 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -4.879 -4.149 -1.742 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -5.798 -4.455 -2.749 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.127 -4.721 -2.424 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.538 -4.677 -1.094 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.619 -4.389 -0.082 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 10 40 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 47 ATOM 47 C LIG 1 -1.823 0.900 -0.350 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -2.696 2.035 -0.784 0.00 0.00 +0.038 A ATOM 49 N LIG 1 -4.067 1.981 -0.738 0.00 0.00 -0.348 N ATOM 50 H LIG 1 -4.638 1.185 -0.461 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -4.540 3.163 -1.241 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -3.561 3.977 -1.565 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -2.412 3.294 -1.267 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 5 47 ENDBRANCH 1 5 BRANCH 2 54 ATOM 54 C LIG 1 1.396 -0.453 -2.884 0.00 0.00 +0.163 C BRANCH 54 55 ATOM 55 C LIG 1 2.256 -0.320 -1.606 0.00 0.00 +0.234 C ATOM 56 N LIG 1 3.436 -1.040 -1.620 0.00 0.00 -0.302 N ATOM 57 H LIG 1 3.880 -1.203 -2.515 0.00 0.00 +0.150 HD ATOM 58 O LIG 1 1.903 0.350 -0.637 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 4.304 -1.043 -0.440 0.00 0.00 +0.163 C BRANCH 59 60 ATOM 60 C LIG 1 5.269 0.155 -0.532 0.00 0.00 +0.234 C ATOM 61 N LIG 1 5.719 0.611 0.689 0.00 0.00 -0.302 N ATOM 62 H LIG 1 5.697 -0.037 1.469 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 5.612 0.645 -1.607 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 6.643 1.740 0.799 0.00 0.00 +0.161 C BRANCH 64 65 ATOM 65 C LIG 1 8.097 1.217 0.759 0.00 0.00 +0.234 C ATOM 66 N LIG 1 9.042 2.144 0.397 0.00 0.00 -0.302 N ATOM 67 H LIG 1 8.771 3.075 0.097 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 8.402 0.065 1.071 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 10.463 1.810 0.306 0.00 0.00 +0.163 C BRANCH 69 70 ATOM 70 C LIG 1 11.232 3.138 0.363 0.00 0.00 +0.231 C ATOM 71 O LIG 1 10.736 4.212 0.025 0.00 0.00 -0.274 OA ATOM 72 N LIG 1 12.531 3.072 0.773 0.00 0.00 -0.328 N ATOM 73 H LIG 1 13.057 3.933 0.833 0.00 0.00 +0.145 HD ATOM 74 H LIG 1 12.956 2.224 1.124 0.00 0.00 +0.145 HD ENDBRANCH 69 70 BRANCH 69 75 ATOM 75 C LIG 1 10.769 1.050 -0.993 0.00 0.00 +0.069 C BRANCH 75 76 ATOM 76 C LIG 1 12.164 0.504 -1.060 0.00 0.00 -0.019 A ATOM 77 C LIG 1 12.710 -0.557 -0.278 0.00 0.00 +0.004 A ATOM 78 C LIG 1 14.053 -0.705 -0.637 0.00 0.00 +0.056 A ATOM 79 C LIG 1 14.876 -1.659 -0.012 0.00 0.00 +0.027 A ATOM 80 C LIG 1 14.324 -2.474 0.979 0.00 0.00 +0.002 A ATOM 81 C LIG 1 12.990 -2.348 1.341 0.00 0.00 +0.001 A ATOM 82 N LIG 1 14.321 0.206 -1.655 0.00 0.00 -0.289 N ATOM 83 C LIG 1 15.517 0.403 -2.359 0.00 0.00 +0.348 C ATOM 84 O LIG 1 16.513 -0.259 -2.100 0.00 0.00 -0.276 OA ATOM 85 C LIG 1 12.172 -1.399 0.718 0.00 0.00 +0.010 A ATOM 86 C LIG 1 13.174 0.941 -1.894 0.00 0.00 +0.098 A ENDBRANCH 75 76 ENDBRANCH 69 75 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 87 ATOM 87 C LIG 1 6.316 2.559 2.073 0.00 0.00 +0.012 C ATOM 88 C LIG 1 6.753 1.867 3.368 0.00 0.00 +0.009 C ATOM 89 C LIG 1 6.879 3.980 2.023 0.00 0.00 +0.009 C ENDBRANCH 64 87 ENDBRANCH 61 64 ENDBRANCH 59 60 BRANCH 59 90 ATOM 90 C LIG 1 5.078 -2.364 -0.348 0.00 0.00 +0.067 C BRANCH 90 91 ATOM 91 C LIG 1 5.418 -2.748 1.072 0.00 0.00 -0.045 A ATOM 92 C LIG 1 4.412 -3.155 1.960 0.00 0.00 +0.004 A ATOM 93 C LIG 1 4.724 -3.487 3.280 0.00 0.00 +0.000 A ATOM 94 C LIG 1 6.041 -3.414 3.726 0.00 0.00 +0.000 A ATOM 95 C LIG 1 7.048 -3.016 2.849 0.00 0.00 +0.000 A ATOM 96 C LIG 1 6.740 -2.691 1.527 0.00 0.00 +0.004 A ENDBRANCH 90 91 ENDBRANCH 59 90 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 97 ATOM 97 C LIG 1 1.959 0.358 -4.062 0.00 0.00 +0.067 C BRANCH 97 98 ATOM 98 C LIG 1 1.822 1.855 -3.906 0.00 0.00 -0.045 A ATOM 99 C LIG 1 2.751 2.588 -3.159 0.00 0.00 +0.004 A ATOM 100 C LIG 1 2.581 3.959 -2.965 0.00 0.00 +0.000 A ATOM 101 C LIG 1 1.485 4.615 -3.521 0.00 0.00 +0.000 A ATOM 102 C LIG 1 0.556 3.899 -4.269 0.00 0.00 +0.000 A ATOM 103 C LIG 1 0.724 2.527 -4.467 0.00 0.00 +0.004 A ENDBRANCH 97 98 ENDBRANCH 54 97 ENDBRANCH 2 54 TORSDOF 28