REMARK Name = BDB042291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.562 -1.932 1.139 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.677 -0.565 1.423 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.069 0.387 0.602 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.676 -0.002 -0.517 0.00 0.00 -0.039 A ATOM 5 C LIG 1 0.784 -1.366 -0.811 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.167 -2.320 0.006 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.367 1.035 -1.369 0.00 0.00 +0.130 C BRANCH 7 8 ATOM 8 C LIG 1 2.595 1.645 -0.703 0.00 0.00 +0.217 C ATOM 9 N LIG 1 3.711 1.700 -1.516 0.00 0.00 -0.315 N ATOM 10 H LIG 1 3.675 1.295 -2.442 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 2.591 2.085 0.445 0.00 0.00 -0.275 OA BRANCH 9 12 ATOM 12 C LIG 1 4.967 2.254 -1.051 0.00 0.00 +0.107 C BRANCH 12 13 ATOM 13 C LIG 1 5.882 1.192 -0.423 0.00 0.00 +0.009 C ATOM 14 C LIG 1 6.363 0.174 -1.469 0.00 0.00 +0.020 C ATOM 15 C LIG 1 7.432 -0.762 -0.901 0.00 0.00 +0.085 C ATOM 16 N LIG 1 8.583 -0.068 -0.304 0.00 0.00 -0.301 NA ATOM 17 C LIG 1 8.112 0.849 0.750 0.00 0.00 +0.085 C ATOM 18 C LIG 1 7.078 1.869 0.266 0.00 0.00 +0.020 C BRANCH 16 19 ATOM 19 C LIG 1 9.446 0.628 -1.282 0.00 0.00 +0.104 C BRANCH 19 20 ATOM 20 C LIG 1 10.224 -0.271 -2.302 0.00 0.00 +0.085 C ATOM 21 N LIG 1 11.434 -0.959 -1.742 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 12.145 -1.666 -2.835 0.00 0.00 +0.103 C ATOM 23 C LIG 1 12.511 -0.733 -4.021 0.00 0.00 +0.065 C ATOM 24 C LIG 1 13.195 -1.524 -5.136 0.00 0.00 +0.025 C ATOM 25 N LIG 1 11.329 -0.055 -4.582 0.00 0.00 -0.311 NA ATOM 26 H LIG 1 10.703 -0.765 -4.963 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 10.632 0.651 -3.497 0.00 0.00 +0.101 C BRANCH 21 28 ATOM 28 C LIG 1 11.059 -1.891 -0.645 0.00 0.00 +0.181 C BRANCH 28 29 ATOM 29 C LIG 1 12.179 -2.846 -0.226 0.00 0.00 +0.234 C ATOM 30 N LIG 1 13.232 -2.438 0.574 0.00 0.00 -0.268 N ATOM 31 C LIG 1 13.621 -1.230 1.107 0.00 0.00 +0.057 A ATOM 32 C LIG 1 14.742 -1.363 1.831 0.00 0.00 +0.048 A ATOM 33 N LIG 1 15.334 -0.306 2.460 0.00 0.00 -0.324 N ATOM 34 H LIG 1 16.178 -0.426 3.006 0.00 0.00 +0.169 HD ATOM 35 C LIG 1 14.847 0.978 2.381 0.00 0.00 +0.253 A ATOM 36 C LIG 1 13.600 1.155 1.563 0.00 0.00 +0.023 A ATOM 37 O LIG 1 15.403 1.910 2.952 0.00 0.00 -0.268 OA ATOM 38 C LIG 1 15.270 -2.767 1.862 0.00 0.00 +0.023 C ATOM 39 C LIG 1 15.251 -3.357 3.277 0.00 0.00 +0.019 C ATOM 40 C LIG 1 16.678 -2.864 1.266 0.00 0.00 +0.019 C ATOM 41 C LIG 1 13.033 0.075 0.984 0.00 0.00 +0.034 A ATOM 42 C LIG 1 14.230 -3.463 0.953 0.00 0.00 +0.126 C ATOM 43 O LIG 1 12.120 -4.023 -0.619 0.00 0.00 -0.274 OA BRANCH 36 44 ATOM 44 C LIG 1 13.041 2.545 1.461 0.00 0.00 +0.075 C BRANCH 44 45 ATOM 45 C LIG 1 13.629 3.333 0.311 0.00 0.00 -0.043 A ATOM 46 C LIG 1 13.061 3.249 -0.972 0.00 0.00 +0.007 A ATOM 47 C LIG 1 13.612 3.961 -2.038 0.00 0.00 +0.038 A ATOM 48 C LIG 1 14.736 4.749 -1.825 0.00 0.00 +0.123 A ATOM 49 F LIG 1 15.266 5.432 -2.849 0.00 0.00 -0.205 F ATOM 50 C LIG 1 15.322 4.836 -0.567 0.00 0.00 +0.038 A ATOM 51 C LIG 1 14.771 4.127 0.500 0.00 0.00 +0.007 A ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 28 29 ENDBRANCH 21 28 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 52 ATOM 52 C LIG 1 -1.140 -2.976 2.063 0.00 0.00 +0.130 C BRANCH 52 55 ATOM 53 N LIG 1 -3.210 -2.064 2.958 0.00 0.00 -0.315 N ATOM 54 H LIG 1 -2.566 -1.560 3.554 0.00 0.00 +0.149 HD ATOM 55 C LIG 1 -2.659 -3.015 2.123 0.00 0.00 +0.217 C ATOM 56 O LIG 1 -3.314 -3.843 1.500 0.00 0.00 -0.275 OA BRANCH 53 57 ATOM 57 C LIG 1 -4.596 -2.059 3.391 0.00 0.00 +0.107 C BRANCH 57 61 ATOM 58 N LIG 1 -7.949 -1.540 0.697 0.00 0.00 -0.301 NA ATOM 59 C LIG 1 -6.614 -1.260 0.127 0.00 0.00 +0.085 C ATOM 60 C LIG 1 -5.487 -1.126 1.167 0.00 0.00 +0.020 C ATOM 61 C LIG 1 -5.680 -2.126 2.306 0.00 0.00 +0.009 C ATOM 62 C LIG 1 -7.069 -1.921 2.950 0.00 0.00 +0.020 C ATOM 63 C LIG 1 -8.041 -1.113 2.083 0.00 0.00 +0.085 C BRANCH 58 64 ATOM 64 C LIG 1 -9.013 -1.049 -0.194 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 -13.616 -2.209 2.967 0.00 0.00 +0.025 C ATOM 66 C LIG 1 -12.180 -2.156 2.441 0.00 0.00 +0.065 C ATOM 67 N LIG 1 -12.124 -2.941 1.189 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 -12.789 -2.510 0.545 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 -10.782 -2.770 0.602 0.00 0.00 +0.101 C ATOM 70 C LIG 1 -10.527 -1.299 0.163 0.00 0.00 +0.085 C ATOM 71 N LIG 1 -11.310 -0.280 0.923 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 -11.695 -0.677 2.286 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 -10.792 1.091 0.805 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 -11.649 2.157 1.493 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -12.643 2.817 0.799 0.00 0.00 -0.268 N ATOM 76 C LIG 1 -13.306 2.561 -0.378 0.00 0.00 +0.057 A ATOM 77 C LIG 1 -14.096 3.589 -0.716 0.00 0.00 +0.048 A ATOM 78 N LIG 1 -14.861 3.575 -1.846 0.00 0.00 -0.324 N ATOM 79 H LIG 1 -15.424 4.375 -2.106 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 -14.903 2.500 -2.705 0.00 0.00 +0.253 A ATOM 81 C LIG 1 -14.099 1.299 -2.290 0.00 0.00 +0.023 A ATOM 82 O LIG 1 -15.558 2.528 -3.740 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 -14.029 4.728 0.260 0.00 0.00 +0.023 C ATOM 84 C LIG 1 -13.284 5.926 -0.340 0.00 0.00 +0.019 C ATOM 85 C LIG 1 -15.404 5.155 0.779 0.00 0.00 +0.019 C ATOM 86 C LIG 1 -13.324 1.375 -1.187 0.00 0.00 +0.034 A ATOM 87 C LIG 1 -13.193 4.060 1.379 0.00 0.00 +0.126 C ATOM 88 O LIG 1 -11.366 2.492 2.655 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 -14.224 0.061 -3.135 0.00 0.00 +0.075 C BRANCH 89 90 ATOM 90 C LIG 1 -15.365 -0.828 -2.683 0.00 0.00 -0.043 A ATOM 91 C LIG 1 -15.150 -1.829 -1.720 0.00 0.00 +0.007 A ATOM 92 C LIG 1 -16.212 -2.614 -1.266 0.00 0.00 +0.038 A ATOM 93 C LIG 1 -17.487 -2.399 -1.774 0.00 0.00 +0.123 A ATOM 94 F LIG 1 -18.509 -3.148 -1.332 0.00 0.00 -0.205 F ATOM 95 C LIG 1 -17.722 -1.418 -2.729 0.00 0.00 +0.038 A ATOM 96 C LIG 1 -16.662 -0.629 -3.181 0.00 0.00 +0.007 A ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 57 61 ENDBRANCH 53 57 ENDBRANCH 52 55 ENDBRANCH 1 52 TORSDOF 20