REMARK Name = BDB013772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.626 -0.799 -1.684 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.791 -1.599 -0.551 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.312 -2.263 -0.013 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.586 -2.122 -0.585 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.719 -1.357 -1.755 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.619 -0.699 -2.306 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.455 0.723 -1.302 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.219 0.630 -0.320 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.752 -0.014 -2.230 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -1.984 0.001 -3.431 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -6.132 0.128 0.491 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -5.431 1.029 -0.284 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -4.644 2.083 0.381 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -3.797 2.697 -0.737 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -3.588 1.544 -1.705 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -4.915 0.778 -1.630 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -6.260 0.324 1.708 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -5.446 3.211 1.049 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -6.723 3.370 0.561 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.141 2.575 0.102 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.923 3.993 1.841 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.617 4.398 1.063 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -8.735 4.665 0.065 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -10.058 4.891 0.492 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -11.057 5.149 -0.460 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.751 5.219 -1.817 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.439 5.035 -2.243 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.448 4.828 1.948 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -9.253 4.955 2.888 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -8.438 4.769 -1.310 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -8.142 4.006 2.454 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -6.824 -1.095 -0.176 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -5.654 -2.937 0.984 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -6.777 -2.141 0.854 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -7.235 -1.895 1.725 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -4.733 -2.941 0.169 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -5.655 -3.813 2.256 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -4.873 -3.085 3.345 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -5.878 -5.962 1.139 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -5.030 -5.128 1.989 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -4.155 -4.952 1.486 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -8.284 -0.814 -0.654 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -8.304 0.191 -1.821 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -9.179 -0.260 0.473 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -8.909 -2.128 -1.170 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 2.796 -2.771 0.054 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 3.788 -1.778 0.505 0.00 0.00 -0.289 N ATOM 48 C LIG 1 4.855 -1.528 -0.365 0.00 0.00 +0.237 C ATOM 49 O LIG 1 4.972 -2.164 -1.420 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.873 -0.397 -0.025 0.00 0.00 +0.167 C ATOM 51 N LIG 1 7.058 -0.496 -0.905 0.00 0.00 -0.284 N ATOM 52 C LIG 1 8.096 -1.319 -0.492 0.00 0.00 +0.237 C ATOM 53 O LIG 1 8.135 -1.767 0.663 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 6.935 0.003 -2.279 0.00 0.00 +0.144 C ATOM 55 C LIG 1 5.740 0.879 -2.569 0.00 0.00 -0.027 A ATOM 56 C LIG 1 4.915 1.359 -1.542 0.00 0.00 -0.040 A ATOM 57 C LIG 1 3.818 2.178 -1.844 0.00 0.00 +0.004 A ATOM 58 C LIG 1 3.531 2.510 -3.166 0.00 0.00 +0.000 A ATOM 59 C LIG 1 4.349 2.039 -4.191 0.00 0.00 +0.000 A ATOM 60 C LIG 1 5.451 1.234 -3.895 0.00 0.00 +0.005 A ATOM 61 C LIG 1 5.244 0.998 -0.121 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 9.271 -1.620 -1.467 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 10.472 -1.213 -0.731 0.00 0.00 -0.302 N ATOM 64 H LIG 1 10.633 -1.692 0.146 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 10.949 0.079 -0.828 0.00 0.00 +0.230 C ATOM 66 O LIG 1 10.493 0.902 -1.617 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 12.090 0.418 0.158 0.00 0.00 +0.137 C ATOM 68 C LIG 1 11.515 1.318 1.249 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 13.188 1.021 -0.617 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 12.820 1.823 -1.133 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 14.329 1.421 0.185 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 9.351 -3.113 -1.930 0.00 0.00 -0.011 C ATOM 73 C LIG 1 10.585 -3.295 -2.845 0.00 0.00 +0.013 C ATOM 74 C LIG 1 9.469 -4.114 -0.765 0.00 0.00 +0.013 C ATOM 75 C LIG 1 8.107 -3.481 -2.759 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 3.792 -1.397 1.938 0.00 0.00 +0.104 C ATOM 77 C LIG 1 4.564 -2.445 2.758 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 2.408 -1.045 2.477 0.00 0.00 -0.027 A ATOM 79 C LIG 1 1.790 0.149 2.056 0.00 0.00 +0.014 A ATOM 80 C LIG 1 0.504 0.518 2.492 0.00 0.00 -0.018 A ATOM 81 C LIG 1 -0.190 -0.333 3.376 0.00 0.00 -0.018 A ATOM 82 C LIG 1 -1.476 0.027 3.806 0.00 0.00 +0.008 A ATOM 83 C LIG 1 -2.065 1.218 3.379 0.00 0.00 +0.001 A ATOM 84 C LIG 1 -1.379 2.061 2.510 0.00 0.00 +0.001 A ATOM 85 C LIG 1 0.423 -1.519 3.804 0.00 0.00 +0.009 A ATOM 86 C LIG 1 -0.105 1.712 2.065 0.00 0.00 +0.008 A ATOM 87 C LIG 1 1.705 -1.867 3.365 0.00 0.00 +0.006 A ENDBRANCH 76 78 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 19