REMARK Name = BDB063400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.140 3.933 0.555 0.00 0.00 +0.161 C ATOM 2 C LIG 1 -5.738 2.515 0.458 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.876 1.810 1.456 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.167 2.128 -0.793 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.034 2.729 -1.598 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -6.931 0.896 -1.003 0.00 0.00 +0.163 C ATOM 7 C LIG 1 -6.371 0.223 -2.265 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -6.626 0.655 -3.388 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -5.484 -0.803 -2.142 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -5.155 -1.196 -3.023 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -4.827 -1.322 -0.938 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -3.530 -2.035 -1.382 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -3.369 -2.485 -2.519 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.555 -2.259 -0.450 0.00 0.00 -0.305 N ATOM 15 H LIG 1 -1.855 -2.920 -0.768 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -2.154 -1.317 0.593 0.00 0.00 +0.200 C ATOM 17 C LIG 1 -0.632 -1.301 0.806 0.00 0.00 +0.230 C ATOM 18 O LIG 1 -0.137 -0.847 1.835 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.113 -1.767 -0.257 0.00 0.00 -0.313 N ATOM 20 H LIG 1 -0.329 -1.848 -1.163 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 1.544 -2.048 -0.196 0.00 0.00 +0.117 C ATOM 22 C LIG 1 1.808 -3.562 -0.255 0.00 0.00 +0.095 C ATOM 23 C LIG 1 2.873 -3.918 -1.289 0.00 0.00 +0.218 C ATOM 24 O LIG 1 2.580 -4.697 -2.204 0.00 0.00 -0.275 OA ATOM 25 N LIG 1 4.156 -3.500 -1.247 0.00 0.00 -0.303 N ATOM 26 H LIG 1 4.674 -3.887 -2.038 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 4.853 -2.361 -0.621 0.00 0.00 +0.163 C ATOM 28 C LIG 1 5.956 -1.935 -1.632 0.00 0.00 +0.234 C ATOM 29 O LIG 1 6.157 -2.547 -2.684 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.818 -0.919 -1.311 0.00 0.00 -0.309 N ATOM 31 H LIG 1 7.598 -1.020 -1.957 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 6.441 0.490 -1.260 0.00 0.00 +0.092 C ATOM 33 C LIG 1 7.539 1.334 -0.592 0.00 0.00 +0.131 C ATOM 34 N LIG 1 6.863 2.548 -0.165 0.00 0.00 -0.284 N ATOM 35 C LIG 1 5.409 2.380 -0.211 0.00 0.00 +0.164 C ATOM 36 C LIG 1 4.750 2.747 1.130 0.00 0.00 +0.234 C ATOM 37 O LIG 1 5.125 2.250 2.197 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 3.682 3.601 1.154 0.00 0.00 -0.302 N ATOM 39 H LIG 1 3.357 3.768 2.100 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 3.336 4.597 0.126 0.00 0.00 +0.164 C ATOM 41 C LIG 1 2.531 5.756 0.731 0.00 0.00 +0.090 C ATOM 42 C LIG 1 1.090 5.492 0.999 0.00 0.00 +0.085 A ATOM 43 N LIG 1 0.236 6.551 1.190 0.00 0.00 -0.134 NA ATOM 44 N LIG 1 -0.992 6.079 1.337 0.00 0.00 -0.065 NA ATOM 45 N LIG 1 -0.922 4.742 1.223 0.00 0.00 -0.243 N ATOM 46 C LIG 1 -2.132 3.952 1.228 0.00 0.00 +0.240 C ATOM 47 C LIG 1 -2.692 3.845 -0.174 0.00 0.00 +0.235 C ATOM 48 O LIG 1 -1.983 3.617 -1.156 0.00 0.00 -0.274 OA ATOM 49 C LIG 1 0.366 4.323 1.073 0.00 0.00 +0.134 A ATOM 50 C LIG 1 7.415 3.817 -0.174 0.00 0.00 +0.247 C ATOM 51 O LIG 1 6.730 4.832 -0.233 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 5.207 0.877 -0.460 0.00 0.00 +0.055 C ATOM 53 N LIG 1 -4.032 4.003 -0.401 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -4.242 3.895 -1.386 0.00 0.00 +0.150 HD ENDROOT BRANCH 50 55 ATOM 55 C LIG 1 8.891 3.950 -0.126 0.00 0.00 +0.037 A ATOM 56 C LIG 1 9.510 4.834 -1.016 0.00 0.00 +0.013 A ATOM 57 C LIG 1 10.895 4.982 -0.990 0.00 0.00 +0.001 A ATOM 58 C LIG 1 11.656 4.261 -0.071 0.00 0.00 +0.000 A ATOM 59 C LIG 1 11.036 3.399 0.833 0.00 0.00 +0.001 A ATOM 60 C LIG 1 9.650 3.250 0.817 0.00 0.00 +0.013 A ENDBRANCH 50 55 BRANCH 40 61 ATOM 61 C LIG 1 2.623 3.950 -1.090 0.00 0.00 +0.231 C ATOM 62 O LIG 1 2.441 2.737 -1.200 0.00 0.00 -0.274 OA ATOM 63 N LIG 1 2.283 4.788 -2.116 0.00 0.00 -0.328 N ATOM 64 H LIG 1 1.727 4.376 -2.857 0.00 0.00 +0.145 HD ATOM 65 H LIG 1 2.223 5.788 -1.998 0.00 0.00 +0.145 HD ENDBRANCH 40 61 BRANCH 1 67 ATOM 66 C LIG 1 -5.576 6.425 0.398 0.00 0.00 +0.009 C ATOM 67 C LIG 1 -6.192 5.028 0.273 0.00 0.00 +0.012 C ATOM 68 C LIG 1 -7.388 4.921 1.227 0.00 0.00 +0.009 C ENDBRANCH 1 67 BRANCH 22 69 ATOM 69 C LIG 1 2.069 -4.289 1.091 0.00 0.00 -0.004 C ATOM 70 C LIG 1 2.049 -5.814 0.905 0.00 0.00 +0.008 C ATOM 71 C LIG 1 1.065 -3.927 2.188 0.00 0.00 +0.008 C ENDBRANCH 22 69 BRANCH 6 72 ATOM 72 C LIG 1 -8.425 1.212 -1.174 0.00 0.00 +0.069 C BRANCH 72 73 ATOM 73 C LIG 1 -9.278 -0.021 -1.197 0.00 0.00 -0.020 A ATOM 74 C LIG 1 -9.686 -0.809 -0.074 0.00 0.00 +0.003 A ATOM 75 C LIG 1 -10.428 -1.880 -0.568 0.00 0.00 +0.047 A ATOM 76 C LIG 1 -10.959 -2.874 0.262 0.00 0.00 +0.026 A ATOM 77 C LIG 1 -10.736 -2.764 1.636 0.00 0.00 +0.002 A ATOM 78 C LIG 1 -10.006 -1.701 2.160 0.00 0.00 +0.001 A ATOM 79 N LIG 1 -10.488 -1.742 -1.933 0.00 0.00 -0.360 N ATOM 80 H LIG 1 -10.960 -2.381 -2.555 0.00 0.00 +0.165 HD ATOM 81 C LIG 1 -9.474 -0.719 1.318 0.00 0.00 +0.010 A ATOM 82 C LIG 1 -9.802 -0.621 -2.323 0.00 0.00 +0.087 A ENDBRANCH 72 73 ENDBRANCH 6 72 BRANCH 11 83 ATOM 83 C LIG 1 -5.687 -2.289 -0.093 0.00 0.00 +0.067 C BRANCH 83 84 ATOM 84 C LIG 1 -6.044 -3.600 -0.755 0.00 0.00 -0.045 A ATOM 85 C LIG 1 -5.373 -4.779 -0.394 0.00 0.00 +0.004 A ATOM 86 C LIG 1 -5.701 -5.988 -1.010 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -6.697 -6.032 -1.986 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -7.376 -4.869 -2.337 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -7.051 -3.658 -1.725 0.00 0.00 +0.004 A ENDBRANCH 83 84 ENDBRANCH 11 83 BRANCH 27 90 ATOM 90 C LIG 1 5.495 -2.677 0.745 0.00 0.00 +0.067 C BRANCH 90 91 ATOM 91 C LIG 1 6.571 -3.747 0.735 0.00 0.00 -0.045 A ATOM 92 C LIG 1 7.924 -3.389 0.855 0.00 0.00 +0.016 A ATOM 93 C LIG 1 8.943 -4.356 0.814 0.00 0.00 +0.055 A ATOM 94 C LIG 1 8.589 -5.704 0.674 0.00 0.00 +0.012 A ATOM 95 C LIG 1 7.247 -6.073 0.566 0.00 0.00 +0.001 A ATOM 96 C LIG 1 6.245 -5.101 0.598 0.00 0.00 +0.004 A BRANCH 93 97 ATOM 97 C LIG 1 10.383 -3.931 0.943 0.00 0.00 +0.417 C ATOM 98 F LIG 1 10.675 -2.836 0.181 0.00 0.00 -0.166 F ATOM 99 F LIG 1 10.714 -3.591 2.221 0.00 0.00 -0.166 F ATOM 100 F LIG 1 11.273 -4.891 0.567 0.00 0.00 -0.166 F ENDBRANCH 93 97 ENDBRANCH 90 91 ENDBRANCH 27 90 TORSDOF 11