REMARK Name = BDB042304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.698 -0.304 3.200 0.00 0.00 +0.070 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.430 -0.170 2.196 0.00 0.00 -0.043 A ATOM 3 C LIG 1 -0.177 -0.237 0.817 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.219 -0.097 -0.102 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -2.527 0.077 0.343 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -2.793 0.147 1.710 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.750 0.016 2.632 0.00 0.00 +0.007 A BRANCH 5 8 ATOM 8 O LIG 1 -3.482 0.251 -0.617 0.00 0.00 -0.489 OA BRANCH 8 9 ATOM 9 C LIG 1 -4.644 -0.579 -0.465 0.00 0.00 +0.261 C BRANCH 9 10 ATOM 10 C LIG 1 -5.888 0.289 -0.233 0.00 0.00 +0.170 C ATOM 11 O LIG 1 -6.177 1.051 -1.417 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 -7.245 1.982 -1.184 0.00 0.00 +0.175 C ATOM 13 C LIG 1 -8.305 1.462 -0.188 0.00 0.00 +0.112 C ATOM 14 N LIG 1 -8.445 -0.011 -0.159 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 -7.108 -0.599 0.127 0.00 0.00 +0.119 C BRANCH 14 16 ATOM 16 C LIG 1 -8.977 -0.534 -1.445 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 -10.512 -0.275 -1.652 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -11.396 -1.360 -1.163 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 -11.288 -2.592 -1.976 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -10.800 -2.387 -3.442 0.00 0.00 +0.065 C ATOM 21 C LIG 1 -11.277 -3.531 -4.336 0.00 0.00 +0.025 C ATOM 22 N LIG 1 -11.239 -1.108 -4.000 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -10.914 -0.982 -4.958 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -10.830 0.024 -3.157 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 -11.267 -1.613 0.283 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 -12.294 -2.628 0.792 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -13.658 -2.407 0.700 0.00 0.00 -0.268 N ATOM 28 C LIG 1 -14.441 -1.328 0.351 0.00 0.00 +0.057 A ATOM 29 C LIG 1 -14.033 0.028 0.134 0.00 0.00 +0.034 A ATOM 30 C LIG 1 -14.935 0.993 -0.119 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -16.384 0.634 -0.255 0.00 0.00 +0.255 A ATOM 32 N LIG 1 -16.723 -0.704 -0.005 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -18.138 -1.033 -0.036 0.00 0.00 +0.152 C ATOM 34 O LIG 1 -17.202 1.500 -0.561 0.00 0.00 -0.267 OA ATOM 35 C LIG 1 -15.748 -1.649 0.303 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -15.963 -3.124 0.594 0.00 0.00 +0.023 C ATOM 37 C LIG 1 -16.290 -3.929 -0.675 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -16.964 -3.440 1.710 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -14.542 -3.515 1.073 0.00 0.00 +0.126 C ATOM 40 O LIG 1 -11.868 -3.691 1.272 0.00 0.00 -0.274 OA BRANCH 30 41 ATOM 41 C LIG 1 -14.567 2.442 -0.281 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 -14.767 3.236 0.995 0.00 0.00 -0.043 A ATOM 43 C LIG 1 -13.765 3.267 1.979 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -13.974 3.960 3.175 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -15.180 4.616 3.388 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -15.382 5.270 4.541 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -16.183 4.597 2.428 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -15.978 3.907 1.232 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 30 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 52 ATOM 49 C LIG 1 4.053 2.337 2.446 0.00 0.00 +0.121 A ATOM 50 C LIG 1 2.762 2.851 2.582 0.00 0.00 +0.046 A ATOM 51 C LIG 1 1.680 2.008 2.845 0.00 0.00 +0.007 A ATOM 52 C LIG 1 1.871 0.625 2.963 0.00 0.00 -0.043 A ATOM 53 C LIG 1 3.174 0.118 2.867 0.00 0.00 +0.007 A ATOM 54 C LIG 1 4.258 0.968 2.615 0.00 0.00 +0.046 A BRANCH 49 55 ATOM 55 O LIG 1 5.005 3.271 2.147 0.00 0.00 -0.489 OA BRANCH 55 56 ATOM 56 C LIG 1 6.311 2.828 1.759 0.00 0.00 +0.261 C BRANCH 56 59 ATOM 57 N LIG 1 7.792 0.962 -1.288 0.00 0.00 -0.296 NA ATOM 58 C LIG 1 7.702 1.577 0.056 0.00 0.00 +0.119 C ATOM 59 C LIG 1 6.345 2.261 0.328 0.00 0.00 +0.170 C ATOM 60 O LIG 1 6.097 3.325 -0.613 0.00 0.00 -0.371 OA ATOM 61 C LIG 1 6.566 3.028 -1.935 0.00 0.00 +0.175 C ATOM 62 C LIG 1 6.776 1.527 -2.196 0.00 0.00 +0.112 C BRANCH 57 63 ATOM 63 C LIG 1 7.732 -0.513 -1.257 0.00 0.00 +0.104 C BRANCH 63 69 ATOM 64 C LIG 1 10.758 -3.736 -3.631 0.00 0.00 +0.025 C ATOM 65 C LIG 1 9.861 -2.885 -2.734 0.00 0.00 +0.065 C ATOM 66 N LIG 1 9.705 -3.553 -1.431 0.00 0.00 -0.311 NA ATOM 67 H LIG 1 10.615 -3.563 -0.973 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 8.781 -2.762 -0.597 0.00 0.00 +0.101 C ATOM 69 C LIG 1 8.989 -1.211 -0.626 0.00 0.00 +0.085 C ATOM 70 N LIG 1 10.245 -0.780 -1.298 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 10.416 -1.437 -2.608 0.00 0.00 +0.103 C BRANCH 70 72 ATOM 72 C LIG 1 11.429 -0.900 -0.422 0.00 0.00 +0.181 C BRANCH 72 73 ATOM 73 C LIG 1 11.552 0.362 0.462 0.00 0.00 +0.234 C ATOM 74 N LIG 1 12.662 1.171 0.287 0.00 0.00 -0.268 N ATOM 75 C LIG 1 13.964 0.891 -0.043 0.00 0.00 +0.057 A ATOM 76 C LIG 1 14.596 -0.395 -0.044 0.00 0.00 +0.034 A ATOM 77 C LIG 1 15.906 -0.513 -0.328 0.00 0.00 +0.023 A ATOM 78 C LIG 1 16.697 0.716 -0.689 0.00 0.00 +0.255 A ATOM 79 N LIG 1 16.029 1.948 -0.589 0.00 0.00 -0.313 N ATOM 80 C LIG 1 16.821 3.143 -0.822 0.00 0.00 +0.152 C ATOM 81 O LIG 1 17.873 0.601 -1.032 0.00 0.00 -0.267 OA ATOM 82 C LIG 1 14.683 2.009 -0.250 0.00 0.00 +0.050 A ATOM 83 C LIG 1 13.816 3.248 -0.072 0.00 0.00 +0.023 C ATOM 84 C LIG 1 13.433 3.882 -1.420 0.00 0.00 +0.019 C ATOM 85 C LIG 1 14.362 4.308 0.888 0.00 0.00 +0.019 C ATOM 86 C LIG 1 12.550 2.605 0.562 0.00 0.00 +0.126 C ATOM 87 O LIG 1 10.651 0.695 1.242 0.00 0.00 -0.274 OA BRANCH 77 88 ATOM 88 C LIG 1 16.640 -1.827 -0.313 0.00 0.00 +0.075 C BRANCH 88 89 ATOM 89 C LIG 1 17.334 -2.109 1.003 0.00 0.00 -0.043 A ATOM 90 C LIG 1 18.645 -1.655 1.225 0.00 0.00 +0.007 A ATOM 91 C LIG 1 19.282 -1.903 2.442 0.00 0.00 +0.038 A ATOM 92 C LIG 1 18.614 -2.605 3.435 0.00 0.00 +0.123 A ATOM 93 F LIG 1 19.227 -2.846 4.601 0.00 0.00 -0.205 F ATOM 94 C LIG 1 17.316 -3.061 3.239 0.00 0.00 +0.038 A ATOM 95 C LIG 1 16.674 -2.810 2.025 0.00 0.00 +0.007 A ENDBRANCH 88 89 ENDBRANCH 77 88 ENDBRANCH 72 73 ENDBRANCH 70 72 ENDBRANCH 63 69 ENDBRANCH 57 63 ENDBRANCH 56 59 ENDBRANCH 55 56 ENDBRANCH 49 55 ENDBRANCH 1 52 TORSDOF 20