REMARK Name = BDB044665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.376 0.804 -1.738 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.569 1.423 -0.913 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.929 1.163 -1.083 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.371 0.287 -2.088 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.421 -0.321 -2.922 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.059 -0.063 -2.751 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.748 0.239 -1.986 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.435 -0.617 -2.422 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.810 1.153 -1.547 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.124 2.216 -1.022 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.316 1.620 -0.760 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.275 0.787 -1.127 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.423 -0.021 -2.349 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -5.005 -0.510 -2.654 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.134 0.633 -2.149 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -4.861 1.061 -0.863 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -8.387 1.597 -1.380 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -7.355 -1.237 -2.222 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -7.454 -1.762 -0.951 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -6.854 -1.359 -0.244 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -7.829 -1.786 -3.215 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.061 -3.058 -0.683 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -6.968 -4.106 -0.554 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -6.597 -4.645 0.691 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -5.564 -5.594 0.751 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -4.893 -5.995 -0.404 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.254 -5.460 -1.636 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.336 -4.292 1.959 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -8.136 -2.996 1.849 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -6.286 -4.526 -1.709 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -8.957 -2.980 0.563 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -7.168 2.545 0.483 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -7.352 4.909 -0.229 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -7.965 3.731 0.144 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -8.876 3.535 -0.263 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -6.142 5.107 -0.097 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -8.308 5.959 -0.836 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -8.482 5.656 -2.322 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -7.937 7.815 0.679 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -7.751 7.321 -0.680 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -6.740 7.250 -0.858 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -7.633 1.891 1.820 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -7.669 2.956 2.939 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -9.031 1.252 1.715 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -6.629 0.807 2.251 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 3.848 0.033 -2.289 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 4.431 -0.719 -1.164 0.00 0.00 -0.289 N ATOM 48 C LIG 1 5.100 0.077 -0.226 0.00 0.00 +0.237 C ATOM 49 O LIG 1 5.236 1.292 -0.424 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.622 -0.509 1.109 0.00 0.00 +0.167 C ATOM 51 N LIG 1 6.561 0.437 1.783 0.00 0.00 -0.284 N ATOM 52 C LIG 1 7.891 0.616 1.410 0.00 0.00 +0.237 C ATOM 53 O LIG 1 8.526 1.624 1.756 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 5.974 1.621 2.428 0.00 0.00 +0.144 C ATOM 55 C LIG 1 4.548 1.497 2.897 0.00 0.00 -0.027 A ATOM 56 C LIG 1 3.812 0.325 2.706 0.00 0.00 -0.040 A ATOM 57 C LIG 1 2.485 0.249 3.154 0.00 0.00 +0.004 A ATOM 58 C LIG 1 1.884 1.347 3.768 0.00 0.00 +0.000 A ATOM 59 C LIG 1 2.609 2.521 3.953 0.00 0.00 +0.000 A ATOM 60 C LIG 1 3.933 2.595 3.521 0.00 0.00 +0.005 A ATOM 61 C LIG 1 4.461 -0.863 2.054 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 8.623 -0.452 0.564 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 9.393 0.330 -0.413 0.00 0.00 -0.302 N ATOM 64 H LIG 1 9.819 1.168 -0.026 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 8.995 0.384 -1.739 0.00 0.00 +0.230 C ATOM 66 O LIG 1 8.208 -0.432 -2.208 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 9.627 1.551 -2.530 0.00 0.00 +0.137 C ATOM 68 C LIG 1 8.825 2.817 -2.232 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 9.630 1.309 -3.989 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 9.882 2.168 -4.475 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 10.565 0.258 -4.368 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 9.521 -1.405 1.406 0.00 0.00 -0.011 C ATOM 73 C LIG 1 10.661 -0.663 2.129 0.00 0.00 +0.013 C ATOM 74 C LIG 1 10.143 -2.466 0.472 0.00 0.00 +0.013 C ATOM 75 C LIG 1 8.680 -2.147 2.464 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 4.560 -2.185 -1.409 0.00 0.00 +0.106 C ATOM 77 C LIG 1 5.945 -2.547 -1.959 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 4.053 -3.112 -0.318 0.00 0.00 +0.011 A ATOM 79 C LIG 1 2.669 -3.294 -0.158 0.00 0.00 +0.163 A ATOM 80 F LIG 1 1.811 -2.655 -0.966 0.00 0.00 -0.202 F ATOM 81 C LIG 1 2.156 -4.157 0.808 0.00 0.00 +0.159 A ATOM 82 F LIG 1 0.835 -4.313 0.937 0.00 0.00 -0.202 F ATOM 83 C LIG 1 3.013 -4.869 1.640 0.00 0.00 +0.041 A ATOM 84 C LIG 1 4.391 -4.724 1.489 0.00 0.00 +0.003 A ATOM 85 C LIG 1 4.906 -3.864 0.512 0.00 0.00 +0.008 A ENDBRANCH 76 78 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 19