REMARK Name = BDB015289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.500 -0.055 -0.994 0.00 0.00 -0.269 N ATOM 2 H LIG 1 0.870 0.148 -0.077 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 1.434 -0.215 -1.991 0.00 0.00 +0.304 C ATOM 4 N LIG 1 2.722 -0.062 -1.507 0.00 0.00 -0.295 N ATOM 5 H LIG 1 2.837 0.353 -0.587 0.00 0.00 +0.151 HD ATOM 6 O LIG 1 1.211 -0.447 -3.171 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -5.791 -0.439 1.553 0.00 0.00 +0.237 C ATOM 8 N LIG 1 -5.292 0.756 1.026 0.00 0.00 -0.284 N ATOM 9 C LIG 1 -5.809 1.134 -0.312 0.00 0.00 +0.167 C ATOM 10 C LIG 1 -5.219 0.250 -1.418 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -3.718 0.134 -1.302 0.00 0.00 -0.040 A ATOM 12 C LIG 1 -3.071 0.435 -0.094 0.00 0.00 -0.025 A ATOM 13 C LIG 1 -1.668 0.341 -0.021 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -0.906 -0.039 -1.136 0.00 0.00 +0.035 A ATOM 15 C LIG 1 -1.568 -0.358 -2.322 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -2.963 -0.294 -2.402 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -3.842 0.909 1.121 0.00 0.00 +0.144 C ATOM 18 O LIG 1 -5.870 -1.477 0.892 0.00 0.00 -0.274 OA BRANCH 9 19 ATOM 19 C LIG 1 -7.363 1.230 -0.350 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -7.938 1.294 -1.599 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -7.368 1.312 -2.440 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -8.039 1.320 0.674 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -9.381 1.369 -1.815 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -9.813 0.318 -2.828 0.00 0.00 -0.024 A ATOM 25 C LIG 1 -10.689 0.616 -3.888 0.00 0.00 -0.042 A ATOM 26 C LIG 1 -11.026 -0.387 -4.804 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -10.536 -1.684 -4.655 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.703 -1.996 -3.584 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -11.255 2.000 -4.078 0.00 0.00 +0.035 C ATOM 30 C LIG 1 -11.137 2.882 -2.838 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -9.353 -1.006 -2.672 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -9.735 2.803 -2.252 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 9 19 BRANCH 7 33 ATOM 33 C LIG 1 -6.400 -0.354 2.987 0.00 0.00 +0.164 C BRANCH 33 34 ATOM 34 C LIG 1 -5.484 -0.791 4.173 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -6.324 -1.225 5.402 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -4.560 -1.964 3.793 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -4.628 0.407 4.642 0.00 0.00 +0.013 C ENDBRANCH 33 34 BRANCH 33 39 ATOM 38 C LIG 1 -8.840 -0.781 3.272 0.00 0.00 +0.230 C ATOM 39 N LIG 1 -7.592 -1.212 2.872 0.00 0.00 -0.302 N ATOM 40 H LIG 1 -7.538 -1.943 2.179 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 -9.018 0.188 4.006 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 -10.014 -1.611 2.701 0.00 0.00 +0.137 C ATOM 43 C LIG 1 -10.293 -1.121 1.278 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 44 C LIG 1 -12.420 -1.954 3.085 0.00 0.00 +0.101 C ATOM 45 N LIG 1 -11.153 -1.515 3.642 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 -11.221 -0.546 3.961 0.00 0.00 +0.122 HD ENDBRANCH 42 45 ENDBRANCH 38 42 ENDBRANCH 33 39 ENDBRANCH 7 33 ENDBRANCH 1 14 BRANCH 4 47 ATOM 47 C LIG 1 3.826 0.141 -2.437 0.00 0.00 +0.094 C ATOM 48 C LIG 1 5.003 -0.835 -2.245 0.00 0.00 +0.131 C ATOM 49 N LIG 1 6.159 0.023 -1.991 0.00 0.00 -0.287 N ATOM 50 C LIG 1 7.435 -0.421 -2.189 0.00 0.00 +0.237 C ATOM 51 O LIG 1 7.678 -1.626 -2.363 0.00 0.00 -0.274 OA ATOM 52 C LIG 1 5.703 1.299 -1.446 0.00 0.00 +0.164 C ATOM 53 C LIG 1 4.423 1.547 -2.234 0.00 0.00 +0.055 C BRANCH 52 54 ATOM 54 C LIG 1 5.414 1.141 0.071 0.00 0.00 +0.234 C ATOM 55 N LIG 1 6.517 0.837 0.842 0.00 0.00 -0.307 N ATOM 56 H LIG 1 7.365 0.503 0.392 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 4.288 1.288 0.551 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 C LIG 1 6.373 0.553 2.261 0.00 0.00 +0.103 C ATOM 59 C LIG 1 7.688 0.707 3.014 0.00 0.00 -0.024 A ATOM 60 C LIG 1 7.917 -0.051 4.181 0.00 0.00 -0.042 A ATOM 61 C LIG 1 9.141 0.084 4.862 0.00 0.00 +0.004 A ATOM 62 C LIG 1 10.119 0.969 4.406 0.00 0.00 +0.000 A ATOM 63 C LIG 1 9.877 1.749 3.285 0.00 0.00 +0.000 A ATOM 64 C LIG 1 6.860 -0.973 4.760 0.00 0.00 +0.035 C ATOM 65 C LIG 1 5.583 -1.137 3.928 0.00 0.00 +0.007 C ATOM 66 C LIG 1 8.663 1.637 2.608 0.00 0.00 +0.006 A ATOM 67 C LIG 1 5.815 -0.870 2.449 0.00 0.00 +0.027 C ENDBRANCH 55 58 ENDBRANCH 52 54 BRANCH 50 68 ATOM 68 C LIG 1 8.585 0.613 -2.291 0.00 0.00 +0.164 C BRANCH 68 69 ATOM 69 C LIG 1 8.847 1.124 -3.751 0.00 0.00 -0.011 C ATOM 70 C LIG 1 7.625 1.883 -4.313 0.00 0.00 +0.013 C ATOM 71 C LIG 1 10.029 2.120 -3.744 0.00 0.00 +0.013 C ATOM 72 C LIG 1 9.180 -0.027 -4.714 0.00 0.00 +0.013 C ENDBRANCH 68 69 BRANCH 68 73 ATOM 73 N LIG 1 9.772 -0.052 -1.742 0.00 0.00 -0.302 N ATOM 74 H LIG 1 9.876 -1.037 -1.963 0.00 0.00 +0.150 HD ATOM 75 C LIG 1 10.476 0.481 -0.688 0.00 0.00 +0.230 C ATOM 76 O LIG 1 10.137 1.537 -0.155 0.00 0.00 -0.274 OA BRANCH 75 77 ATOM 77 C LIG 1 11.672 -0.346 -0.161 0.00 0.00 +0.137 C ATOM 78 C LIG 1 12.416 -1.127 -1.242 0.00 0.00 +0.034 C BRANCH 77 79 ATOM 79 N LIG 1 11.292 -1.150 1.022 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 10.908 -0.512 1.728 0.00 0.00 +0.122 HD ATOM 81 C LIG 1 10.310 -2.192 0.761 0.00 0.00 +0.101 C ENDBRANCH 77 79 ENDBRANCH 75 77 ENDBRANCH 68 73 ENDBRANCH 50 68 ENDBRANCH 4 47 TORSDOF 16