REMARK Name = BDB015320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.405 -3.004 -2.055 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -1.966 -2.855 -0.777 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -2.896 -3.824 -0.341 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -3.222 -4.925 -1.144 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -4.034 -5.788 -0.371 0.00 0.00 +0.028 A ATOM 6 C LIG 1 -4.167 -5.225 0.873 0.00 0.00 +0.096 A ATOM 7 C LIG 1 -2.703 -5.013 -2.452 0.00 0.00 +0.011 A ATOM 8 N LIG 1 -3.599 -3.963 0.862 0.00 0.00 -0.271 N ATOM 9 C LIG 1 -3.751 -3.030 1.912 0.00 0.00 +0.319 C ATOM 10 N LIG 1 -3.785 -1.731 1.455 0.00 0.00 -0.292 N ATOM 11 H LIG 1 -3.890 -1.576 0.457 0.00 0.00 +0.151 HD ATOM 12 O LIG 1 -3.974 -3.417 3.050 0.00 0.00 -0.249 OA ATOM 13 C LIG 1 -1.799 -4.044 -2.898 0.00 0.00 +0.014 A ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -4.199 -0.633 2.331 0.00 0.00 +0.094 C ATOM 15 C LIG 1 -4.255 0.687 1.557 0.00 0.00 +0.131 C ATOM 16 N LIG 1 -5.516 0.573 0.843 0.00 0.00 -0.287 N ATOM 17 C LIG 1 -5.740 1.224 -0.350 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -4.937 2.057 -0.780 0.00 0.00 -0.274 OA ATOM 19 C LIG 1 -6.479 -0.219 1.616 0.00 0.00 +0.164 C ATOM 20 C LIG 1 -5.655 -0.782 2.788 0.00 0.00 +0.056 C BRANCH 19 21 ATOM 21 C LIG 1 -7.630 0.638 2.189 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -8.595 -0.101 2.839 0.00 0.00 -0.307 N ATOM 23 H LIG 1 -8.625 -1.105 2.722 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -7.668 1.861 2.098 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -9.788 0.522 3.402 0.00 0.00 +0.103 C ATOM 26 C LIG 1 -10.364 -0.363 4.498 0.00 0.00 -0.024 A ATOM 27 C LIG 1 -11.744 -0.634 4.578 0.00 0.00 -0.042 A ATOM 28 C LIG 1 -12.229 -1.454 5.610 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -11.368 -1.966 6.580 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.012 -1.666 6.529 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -12.717 -0.094 3.559 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -12.175 1.128 2.827 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -9.514 -0.868 5.500 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -10.788 0.829 2.278 0.00 0.00 +0.027 C ENDBRANCH 22 25 ENDBRANCH 19 21 BRANCH 17 35 ATOM 35 C LIG 1 -7.013 0.861 -1.158 0.00 0.00 +0.164 C BRANCH 35 36 ATOM 36 C LIG 1 -6.705 0.019 -2.442 0.00 0.00 -0.011 C ATOM 37 C LIG 1 -5.909 -1.249 -2.073 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -5.904 0.812 -3.489 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -8.028 -0.435 -3.098 0.00 0.00 +0.013 C ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 N LIG 1 -7.687 2.121 -1.453 0.00 0.00 -0.302 N ATOM 41 H LIG 1 -7.099 2.939 -1.579 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -9.043 2.276 -1.272 0.00 0.00 +0.230 C ATOM 43 O LIG 1 -9.787 1.343 -0.968 0.00 0.00 -0.274 OA BRANCH 42 44 ATOM 44 C LIG 1 -9.553 3.717 -1.484 0.00 0.00 +0.137 C ATOM 45 C LIG 1 -9.373 4.500 -0.187 0.00 0.00 +0.034 C BRANCH 44 46 ATOM 46 N LIG 1 -10.985 3.715 -1.861 0.00 0.00 -0.309 NA ATOM 47 H LIG 1 -11.457 3.047 -1.242 0.00 0.00 +0.122 HD ATOM 48 C LIG 1 -11.175 3.279 -3.240 0.00 0.00 +0.101 C ENDBRANCH 44 46 ENDBRANCH 42 44 ENDBRANCH 35 40 ENDBRANCH 17 35 ENDBRANCH 10 14 BRANCH 1 51 ATOM 49 N LIG 1 0.711 -1.950 -1.632 0.00 0.00 -0.281 N ATOM 50 H LIG 1 0.641 -2.469 -0.764 0.00 0.00 +0.155 HD ATOM 51 C LIG 1 -0.331 -2.094 -2.531 0.00 0.00 +0.248 C ATOM 52 O LIG 1 -0.428 -1.621 -3.654 0.00 0.00 -0.270 OA BRANCH 49 60 ATOM 53 C LIG 1 6.679 0.771 0.466 0.00 0.00 +0.237 C ATOM 54 N LIG 1 6.545 -0.484 -0.146 0.00 0.00 -0.284 N ATOM 55 C LIG 1 6.936 -0.536 -1.575 0.00 0.00 +0.167 C ATOM 56 C LIG 1 5.946 0.219 -2.478 0.00 0.00 +0.067 C ATOM 57 C LIG 1 4.545 -0.281 -2.238 0.00 0.00 -0.040 A ATOM 58 C LIG 1 4.218 -0.914 -1.028 0.00 0.00 -0.025 A ATOM 59 C LIG 1 2.921 -1.430 -0.854 0.00 0.00 +0.028 A ATOM 60 C LIG 1 1.950 -1.317 -1.859 0.00 0.00 +0.034 A ATOM 61 C LIG 1 2.273 -0.631 -3.028 0.00 0.00 +0.023 A ATOM 62 C LIG 1 3.560 -0.115 -3.217 0.00 0.00 +0.006 A ATOM 63 C LIG 1 5.240 -1.106 0.077 0.00 0.00 +0.144 C ATOM 64 O LIG 1 5.972 1.734 0.162 0.00 0.00 -0.274 OA BRANCH 55 65 ATOM 65 C LIG 1 8.391 -0.133 -1.908 0.00 0.00 +0.234 C ATOM 66 N LIG 1 8.795 -0.503 -3.175 0.00 0.00 -0.307 N ATOM 67 H LIG 1 8.166 -1.090 -3.704 0.00 0.00 +0.149 HD ATOM 68 O LIG 1 9.098 0.484 -1.123 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 10.171 -0.480 -3.681 0.00 0.00 +0.103 C ATOM 70 C LIG 1 10.900 -1.778 -3.371 0.00 0.00 -0.024 A ATOM 71 C LIG 1 12.176 -1.779 -2.776 0.00 0.00 -0.042 A ATOM 72 C LIG 1 12.825 -2.999 -2.526 0.00 0.00 +0.004 A ATOM 73 C LIG 1 12.221 -4.212 -2.855 0.00 0.00 +0.000 A ATOM 74 C LIG 1 10.964 -4.218 -3.449 0.00 0.00 +0.000 A ATOM 75 C LIG 1 12.901 -0.495 -2.462 0.00 0.00 +0.035 C ATOM 76 C LIG 1 11.950 0.669 -2.231 0.00 0.00 +0.007 C ATOM 77 C LIG 1 10.312 -3.013 -3.713 0.00 0.00 +0.006 A ATOM 78 C LIG 1 10.961 0.807 -3.385 0.00 0.00 +0.027 C ENDBRANCH 66 69 ENDBRANCH 55 65 BRANCH 53 79 ATOM 79 C LIG 1 7.784 0.872 1.565 0.00 0.00 +0.164 C BRANCH 79 80 ATOM 80 C LIG 1 7.301 0.553 3.020 0.00 0.00 -0.011 C ATOM 81 C LIG 1 7.049 -0.961 3.184 0.00 0.00 +0.013 C ATOM 82 C LIG 1 6.015 1.325 3.381 0.00 0.00 +0.013 C ATOM 83 C LIG 1 8.389 0.932 4.052 0.00 0.00 +0.013 C ENDBRANCH 79 80 BRANCH 79 85 ATOM 84 C LIG 1 9.618 2.559 1.432 0.00 0.00 +0.230 C ATOM 85 N LIG 1 8.275 2.250 1.436 0.00 0.00 -0.302 N ATOM 86 H LIG 1 7.620 2.915 1.039 0.00 0.00 +0.150 HD ATOM 87 O LIG 1 10.501 1.766 1.762 0.00 0.00 -0.274 OA BRANCH 84 88 ATOM 88 C LIG 1 9.939 3.994 0.953 0.00 0.00 +0.137 C ATOM 89 C LIG 1 10.285 3.919 -0.531 0.00 0.00 +0.034 C BRANCH 88 91 ATOM 90 C LIG 1 11.543 5.813 1.369 0.00 0.00 +0.101 C ATOM 91 N LIG 1 11.004 4.542 1.816 0.00 0.00 -0.309 NA ATOM 92 H LIG 1 11.749 3.841 1.885 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