REMARK Name = BDB015316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.583 0.118 -1.062 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.159 0.923 -1.940 0.00 0.00 +0.023 A ATOM 3 C LIG 1 1.562 0.813 -1.959 0.00 0.00 +0.001 A ATOM 4 C LIG 1 2.562 1.461 -2.719 0.00 0.00 +0.028 A ATOM 5 C LIG 1 3.775 0.955 -2.321 0.00 0.00 +0.096 A ATOM 6 N LIG 1 3.583 0.030 -1.299 0.00 0.00 -0.271 N ATOM 7 C LIG 1 4.597 -0.666 -0.586 0.00 0.00 +0.319 C ATOM 8 N LIG 1 5.847 -0.103 -0.752 0.00 0.00 -0.292 N ATOM 9 H LIG 1 5.886 0.863 -1.055 0.00 0.00 +0.151 HD ATOM 10 O LIG 1 4.334 -1.633 0.112 0.00 0.00 -0.249 OA ATOM 11 C LIG 1 2.198 -0.100 -1.109 0.00 0.00 +0.058 A ATOM 12 C LIG 1 1.451 -0.927 -0.245 0.00 0.00 +0.027 A ATOM 13 C LIG 1 0.055 -0.809 -0.241 0.00 0.00 +0.015 A ENDROOT BRANCH 8 14 ATOM 14 C LIG 1 6.978 -0.576 0.027 0.00 0.00 +0.094 C ATOM 15 C LIG 1 8.318 -0.129 -0.565 0.00 0.00 +0.131 C ATOM 16 N LIG 1 9.215 0.029 0.569 0.00 0.00 -0.287 N ATOM 17 C LIG 1 10.486 0.570 0.527 0.00 0.00 +0.237 C ATOM 18 O LIG 1 11.072 0.887 1.567 0.00 0.00 -0.274 OA ATOM 19 C LIG 1 8.471 -0.021 1.841 0.00 0.00 +0.164 C ATOM 20 C LIG 1 6.999 0.025 1.435 0.00 0.00 +0.056 C BRANCH 19 21 ATOM 21 C LIG 1 8.780 -1.283 2.671 0.00 0.00 +0.234 C ATOM 22 N LIG 1 9.377 -2.294 1.954 0.00 0.00 -0.307 N ATOM 23 H LIG 1 9.766 -2.030 1.060 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 8.437 -1.400 3.842 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 9.937 -3.477 2.585 0.00 0.00 +0.103 C ATOM 26 C LIG 1 10.126 -4.568 1.541 0.00 0.00 -0.024 A ATOM 27 C LIG 1 11.334 -5.283 1.424 0.00 0.00 -0.042 A ATOM 28 C LIG 1 11.463 -6.267 0.432 0.00 0.00 +0.004 A ATOM 29 C LIG 1 10.398 -6.572 -0.413 0.00 0.00 +0.000 A ATOM 30 C LIG 1 9.188 -5.902 -0.273 0.00 0.00 +0.000 A ATOM 31 C LIG 1 12.511 -4.997 2.323 0.00 0.00 +0.035 C ATOM 32 C LIG 1 12.094 -4.313 3.620 0.00 0.00 +0.007 C ATOM 33 C LIG 1 9.051 -4.912 0.699 0.00 0.00 +0.006 A ATOM 34 C LIG 1 11.240 -3.093 3.308 0.00 0.00 +0.027 C ENDBRANCH 22 25 ENDBRANCH 19 21 BRANCH 17 35 ATOM 35 C LIG 1 11.158 0.797 -0.855 0.00 0.00 +0.164 C BRANCH 35 36 ATOM 36 C LIG 1 12.327 -0.191 -1.163 0.00 0.00 -0.011 C ATOM 37 C LIG 1 12.925 0.152 -2.546 0.00 0.00 +0.013 C ATOM 38 C LIG 1 11.796 -1.635 -1.227 0.00 0.00 +0.013 C ATOM 39 C LIG 1 13.464 -0.141 -0.124 0.00 0.00 +0.013 C ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 N LIG 1 11.604 2.193 -0.829 0.00 0.00 -0.302 N ATOM 41 H LIG 1 12.270 2.425 -0.100 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 10.738 3.203 -1.201 0.00 0.00 +0.230 C ATOM 43 O LIG 1 9.641 2.985 -1.713 0.00 0.00 -0.274 OA BRANCH 42 44 ATOM 44 C LIG 1 11.255 4.625 -0.894 0.00 0.00 +0.137 C ATOM 45 C LIG 1 10.952 4.951 0.567 0.00 0.00 +0.034 C BRANCH 44 46 ATOM 46 N LIG 1 10.584 5.622 -1.754 0.00 0.00 -0.309 NA ATOM 47 H LIG 1 9.591 5.375 -1.782 0.00 0.00 +0.122 HD ATOM 48 C LIG 1 11.102 5.596 -3.118 0.00 0.00 +0.101 C ENDBRANCH 44 46 ENDBRANCH 42 44 ENDBRANCH 35 40 ENDBRANCH 17 35 ENDBRANCH 8 14 BRANCH 1 51 ATOM 49 N LIG 1 -2.521 1.545 -1.005 0.00 0.00 -0.281 N ATOM 50 H LIG 1 -1.820 2.269 -0.909 0.00 0.00 +0.155 HD ATOM 51 C LIG 1 -2.065 0.239 -1.008 0.00 0.00 +0.248 C ATOM 52 O LIG 1 -2.738 -0.782 -0.942 0.00 0.00 -0.270 OA BRANCH 49 60 ATOM 53 C LIG 1 -9.096 0.397 0.483 0.00 0.00 +0.237 C ATOM 54 N LIG 1 -8.518 1.205 -0.482 0.00 0.00 -0.284 N ATOM 55 C LIG 1 -8.927 2.639 -0.555 0.00 0.00 +0.167 C ATOM 56 C LIG 1 -7.867 3.569 -1.201 0.00 0.00 +0.067 C ATOM 57 C LIG 1 -6.458 3.050 -1.081 0.00 0.00 -0.040 A ATOM 58 C LIG 1 -6.256 1.668 -1.224 0.00 0.00 -0.025 A ATOM 59 C LIG 1 -4.955 1.146 -1.206 0.00 0.00 +0.028 A ATOM 60 C LIG 1 -3.857 1.991 -1.032 0.00 0.00 +0.034 A ATOM 61 C LIG 1 -4.072 3.369 -0.896 0.00 0.00 +0.023 A ATOM 62 C LIG 1 -5.363 3.900 -0.928 0.00 0.00 +0.006 A ATOM 63 C LIG 1 -7.471 0.795 -1.421 0.00 0.00 +0.144 C ATOM 64 O LIG 1 -10.018 0.835 1.192 0.00 0.00 -0.274 OA BRANCH 55 65 ATOM 65 C LIG 1 -10.290 2.860 -1.276 0.00 0.00 +0.234 C ATOM 66 N LIG 1 -11.331 2.096 -0.799 0.00 0.00 -0.307 N ATOM 67 H LIG 1 -11.167 1.626 0.090 0.00 0.00 +0.149 HD ATOM 68 O LIG 1 -10.457 3.727 -2.133 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 -12.717 2.313 -1.184 0.00 0.00 +0.103 C ATOM 70 C LIG 1 -13.402 3.203 -0.158 0.00 0.00 -0.024 A ATOM 71 C LIG 1 -14.293 2.681 0.800 0.00 0.00 -0.042 A ATOM 72 C LIG 1 -14.877 3.543 1.742 0.00 0.00 +0.004 A ATOM 73 C LIG 1 -14.578 4.905 1.747 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -13.694 5.423 0.808 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -14.697 1.229 0.798 0.00 0.00 +0.035 C ATOM 76 C LIG 1 -13.762 0.331 -0.005 0.00 0.00 +0.007 C ATOM 77 C LIG 1 -13.111 4.579 -0.137 0.00 0.00 +0.006 A ATOM 78 C LIG 1 -13.430 0.963 -1.353 0.00 0.00 +0.027 C ENDBRANCH 66 69 ENDBRANCH 55 65 BRANCH 53 79 ATOM 79 C LIG 1 -8.639 -1.073 0.692 0.00 0.00 +0.164 C BRANCH 79 80 ATOM 80 C LIG 1 -7.716 -1.263 1.941 0.00 0.00 -0.011 C ATOM 81 C LIG 1 -6.400 -0.480 1.769 0.00 0.00 +0.013 C ATOM 82 C LIG 1 -7.355 -2.760 2.076 0.00 0.00 +0.013 C ATOM 83 C LIG 1 -8.377 -0.812 3.260 0.00 0.00 +0.013 C ENDBRANCH 79 80 BRANCH 79 85 ATOM 84 C LIG 1 -10.492 -2.377 -0.307 0.00 0.00 +0.230 C ATOM 85 N LIG 1 -9.884 -1.845 0.821 0.00 0.00 -0.302 N ATOM 86 H LIG 1 -10.510 -1.529 1.554 0.00 0.00 +0.150 HD ATOM 87 O LIG 1 -9.947 -2.348 -1.407 0.00 0.00 -0.274 OA BRANCH 84 88 ATOM 88 C LIG 1 -11.862 -3.041 -0.010 0.00 0.00 +0.137 C ATOM 89 C LIG 1 -11.660 -4.376 0.705 0.00 0.00 +0.034 C BRANCH 88 91 ATOM 90 C LIG 1 -12.344 -4.088 -2.201 0.00 0.00 +0.101 C ATOM 91 N LIG 1 -12.746 -3.110 -1.195 0.00 0.00 -0.309 NA ATOM 92 H LIG 1 -13.689 -3.347 -0.884 0.00 0.00 +0.122 HD ENDBRANCH 88 91 ENDBRANCH 84 88 ENDBRANCH 79 85 ENDBRANCH 53 79 ENDBRANCH 49 60 ENDBRANCH 1 51 TORSDOF 17