REMARK Name = BDB000081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.322 0.288 -2.591 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.691 0.789 -1.191 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.736 1.905 -1.200 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 3.134 1.431 -1.601 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 4.167 2.567 -1.605 0.00 0.00 +0.009 C BRANCH 5 6 ATOM 6 C LIG 1 4.473 3.175 -0.237 0.00 0.00 +0.096 C BRANCH 6 7 ATOM 7 C LIG 1 5.103 2.196 0.735 0.00 0.00 +0.216 C ATOM 8 N LIG 1 6.439 1.831 0.572 0.00 0.00 -0.299 N ATOM 9 C LIG 1 7.001 0.864 1.540 0.00 0.00 +0.139 C ATOM 10 C LIG 1 6.728 -0.611 1.196 0.00 0.00 +0.176 C ATOM 11 C LIG 1 7.859 -1.299 0.376 0.00 0.00 +0.238 C ATOM 12 O LIG 1 8.475 -2.263 0.861 0.00 0.00 -0.273 OA ATOM 13 N LIG 1 8.136 -0.897 -0.908 0.00 0.00 -0.287 N ATOM 14 C LIG 1 7.682 0.306 -1.617 0.00 0.00 +0.078 C ATOM 15 C LIG 1 8.094 0.081 -3.087 0.00 0.00 +0.025 C ATOM 16 C LIG 1 8.502 -1.385 -3.165 0.00 0.00 +0.032 C ATOM 17 C LIG 1 8.349 1.565 -1.035 0.00 0.00 +0.041 C ATOM 18 C LIG 1 9.001 -1.704 -1.760 0.00 0.00 +0.142 C ATOM 19 C LIG 1 7.369 2.498 -0.338 0.00 0.00 +0.109 C ATOM 20 O LIG 1 4.407 1.723 1.634 0.00 0.00 -0.276 OA BRANCH 18 21 ATOM 21 C LIG 1 10.427 -1.295 -1.534 0.00 0.00 +0.129 A ATOM 22 N LIG 1 11.344 -2.134 -0.946 0.00 0.00 -0.340 N ATOM 23 H LIG 1 11.145 -3.067 -0.597 0.00 0.00 +0.167 HD ATOM 24 C LIG 1 12.555 -1.481 -0.893 0.00 0.00 +0.067 A ATOM 25 C LIG 1 12.293 -0.217 -1.411 0.00 0.00 +0.097 A ATOM 26 C LIG 1 13.336 0.739 -1.476 0.00 0.00 +0.010 A ATOM 27 C LIG 1 14.614 0.346 -1.026 0.00 0.00 +0.011 A ATOM 28 C LIG 1 14.843 -0.934 -0.505 0.00 0.00 +0.003 A ATOM 29 C LIG 1 13.813 -1.874 -0.423 0.00 0.00 +0.028 A ATOM 30 N LIG 1 10.980 -0.125 -1.813 0.00 0.00 -0.230 NA BRANCH 26 31 ATOM 31 C LIG 1 13.072 2.082 -1.981 0.00 0.00 -0.016 A ATOM 32 C LIG 1 12.173 2.929 -1.303 0.00 0.00 +0.008 A ATOM 33 C LIG 1 11.909 4.215 -1.779 0.00 0.00 +0.001 A ATOM 34 C LIG 1 12.542 4.671 -2.938 0.00 0.00 +0.000 A ATOM 35 C LIG 1 13.439 3.847 -3.617 0.00 0.00 +0.001 A ATOM 36 C LIG 1 13.705 2.561 -3.140 0.00 0.00 +0.008 A ENDBRANCH 26 31 ENDBRANCH 18 21 BRANCH 10 37 ATOM 37 N LIG 1 6.674 -1.422 2.429 0.00 0.00 -0.301 N ATOM 38 H LIG 1 7.487 -2.011 2.583 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 5.491 -1.798 3.036 0.00 0.00 +0.230 C ATOM 40 O LIG 1 4.399 -1.349 2.701 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 5.685 -2.844 4.160 0.00 0.00 +0.137 C ATOM 42 C LIG 1 4.920 -4.110 3.785 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 5.213 -2.341 5.467 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 5.224 -3.098 6.146 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 6.012 -1.234 5.961 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 10 37 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 -0.718 -0.843 -2.581 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 C LIG 1 -2.032 -0.537 -1.859 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 C LIG 1 -2.815 0.634 -2.464 0.00 0.00 +0.009 C BRANCH 48 49 ATOM 49 C LIG 1 -3.993 1.059 -1.582 0.00 0.00 +0.096 C BRANCH 49 60 ATOM 50 C LIG 1 -7.273 -1.677 0.153 0.00 0.00 +0.176 C ATOM 51 C LIG 1 -8.305 -1.540 1.286 0.00 0.00 +0.238 C ATOM 52 O LIG 1 -9.238 -2.345 1.414 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 -8.198 -0.453 2.126 0.00 0.00 -0.287 N ATOM 54 C LIG 1 -7.090 0.503 2.195 0.00 0.00 +0.078 C ATOM 55 C LIG 1 -7.142 0.966 3.652 0.00 0.00 +0.025 C ATOM 56 C LIG 1 -8.632 0.992 3.963 0.00 0.00 +0.032 C ATOM 57 C LIG 1 -7.309 1.661 1.206 0.00 0.00 +0.041 C ATOM 58 C LIG 1 -6.342 1.637 0.018 0.00 0.00 +0.109 C ATOM 59 N LIG 1 -6.271 0.415 -0.787 0.00 0.00 -0.299 N ATOM 60 C LIG 1 -5.180 0.102 -1.607 0.00 0.00 +0.216 C ATOM 61 O LIG 1 -5.182 -0.892 -2.328 0.00 0.00 -0.276 OA ATOM 62 C LIG 1 -9.196 -0.193 3.170 0.00 0.00 +0.142 C ATOM 63 C LIG 1 -7.429 -0.500 -0.834 0.00 0.00 +0.139 C BRANCH 62 64 ATOM 64 C LIG 1 -10.525 0.134 2.548 0.00 0.00 +0.129 A ATOM 65 N LIG 1 -11.480 -0.841 2.361 0.00 0.00 -0.340 N ATOM 66 H LIG 1 -11.357 -1.815 2.586 0.00 0.00 +0.167 HD ATOM 67 C LIG 1 -12.553 -0.280 1.720 0.00 0.00 +0.067 A ATOM 68 C LIG 1 -12.187 1.054 1.518 0.00 0.00 +0.097 A ATOM 69 C LIG 1 -13.072 1.926 0.842 0.00 0.00 +0.010 A ATOM 70 C LIG 1 -14.305 1.375 0.423 0.00 0.00 +0.011 A ATOM 71 C LIG 1 -14.642 0.040 0.657 0.00 0.00 +0.003 A ATOM 72 C LIG 1 -13.764 -0.826 1.307 0.00 0.00 +0.028 A ATOM 73 N LIG 1 -10.927 1.278 2.035 0.00 0.00 -0.230 NA BRANCH 69 74 ATOM 74 C LIG 1 -12.696 3.325 0.576 0.00 0.00 -0.016 A ATOM 75 C LIG 1 -12.129 4.145 1.567 0.00 0.00 +0.008 A ATOM 76 C LIG 1 -11.789 5.476 1.302 0.00 0.00 +0.001 A ATOM 77 C LIG 1 -12.011 6.016 0.039 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -12.567 5.221 -0.959 0.00 0.00 +0.001 A ATOM 79 C LIG 1 -12.904 3.892 -0.694 0.00 0.00 +0.008 A ENDBRANCH 69 74 ENDBRANCH 62 64 BRANCH 50 81 ATOM 80 C LIG 1 -6.871 -4.102 0.002 0.00 0.00 +0.230 C ATOM 81 N LIG 1 -7.477 -2.970 -0.498 0.00 0.00 -0.301 N ATOM 82 H LIG 1 -8.352 -3.098 -0.983 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 -6.056 -4.078 0.925 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C LIG 1 -7.356 -5.419 -0.642 0.00 0.00 +0.137 C ATOM 85 C LIG 1 -8.645 -5.832 0.067 0.00 0.00 +0.034 C BRANCH 84 87 ATOM 86 C LIG 1 -6.631 -7.749 -0.970 0.00 0.00 +0.101 C ATOM 87 N LIG 1 -6.262 -6.403 -0.577 0.00 0.00 -0.309 NA ATOM 88 H LIG 1 -5.877 -6.393 0.371 0.00 0.00 +0.122 HD ENDBRANCH 84 87 ENDBRANCH 80 84 ENDBRANCH 50 81 ENDBRANCH 49 60 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21