REMARK Name = BDB011703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.008 -0.793 1.087 0.00 0.00 +0.105 C ENDROOT BRANCH 1 12 ATOM 2 C LIG 1 4.253 -0.739 -1.897 0.00 0.00 +0.177 C ATOM 3 C LIG 1 5.502 -0.883 -1.031 0.00 0.00 +0.242 C ATOM 4 O LIG 1 6.109 -1.960 -0.989 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 5.869 0.222 -0.274 0.00 0.00 -0.264 N ATOM 6 C LIG 1 5.163 1.467 -0.355 0.00 0.00 +0.058 A ATOM 7 C LIG 1 3.752 1.553 -0.245 0.00 0.00 +0.058 A ATOM 8 C LIG 1 3.150 2.824 -0.301 0.00 0.00 +0.025 A ATOM 9 C LIG 1 3.907 3.985 -0.457 0.00 0.00 +0.002 A ATOM 10 C LIG 1 5.287 3.899 -0.556 0.00 0.00 +0.002 A ATOM 11 N LIG 1 2.923 0.398 -0.022 0.00 0.00 -0.267 N ATOM 12 C LIG 1 1.858 0.462 0.893 0.00 0.00 +0.220 C ATOM 13 O LIG 1 1.622 1.440 1.608 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 5.908 2.652 -0.503 0.00 0.00 +0.025 A ATOM 15 C LIG 1 3.075 -0.744 -0.930 0.00 0.00 +0.145 C BRANCH 2 17 ATOM 16 C LIG 1 4.626 -1.767 -4.114 0.00 0.00 +0.230 C ATOM 17 N LIG 1 4.195 -1.890 -2.807 0.00 0.00 -0.301 N ATOM 18 H LIG 1 4.368 -2.791 -2.374 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 4.906 -0.686 -4.630 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 4.756 -3.110 -4.869 0.00 0.00 +0.137 C ATOM 21 C LIG 1 6.232 -3.502 -4.861 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 4.294 -4.104 -7.064 0.00 0.00 +0.101 C ATOM 23 N LIG 1 4.171 -2.937 -6.210 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 4.604 -2.121 -6.650 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 2 17 BRANCH 5 25 ATOM 25 C LIG 1 7.095 0.134 0.539 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 C LIG 1 6.919 0.626 1.974 0.00 0.00 +0.020 A ATOM 27 C LIG 1 6.002 -0.020 2.865 0.00 0.00 -0.010 A ATOM 28 C LIG 1 5.770 0.553 4.140 0.00 0.00 -0.016 A ATOM 29 C LIG 1 4.838 -0.021 5.022 0.00 0.00 +0.023 A ATOM 30 C LIG 1 4.146 -1.176 4.669 0.00 0.00 +0.018 A ATOM 31 C LIG 1 4.382 -1.784 3.446 0.00 0.00 +0.016 A ATOM 32 BR LIG 1 2.894 -1.930 5.867 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 6.475 1.697 4.527 0.00 0.00 +0.012 A ATOM 34 C LIG 1 7.418 2.281 3.681 0.00 0.00 +0.046 A ATOM 35 C LIG 1 5.299 -1.212 2.560 0.00 0.00 +0.010 A ATOM 36 C LIG 1 7.652 1.754 2.413 0.00 0.00 +0.125 A BRANCH 36 37 ATOM 37 O LIG 1 8.562 2.271 1.526 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 9.387 3.341 1.972 0.00 0.00 +0.277 C ENDBRANCH 36 37 ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 1 12 BRANCH 1 39 ATOM 39 C LIG 1 -0.453 -0.430 1.363 0.00 0.00 +0.105 C BRANCH 39 40 ATOM 40 C LIG 1 -1.112 0.132 0.110 0.00 0.00 +0.220 C ATOM 41 N LIG 1 -2.408 0.642 0.241 0.00 0.00 -0.267 N ATOM 42 C LIG 1 -2.954 1.539 -0.743 0.00 0.00 +0.058 A ATOM 43 C LIG 1 -4.340 1.609 -1.075 0.00 0.00 +0.058 A ATOM 44 C LIG 1 -4.732 2.687 -1.897 0.00 0.00 +0.025 A ATOM 45 C LIG 1 -3.829 3.616 -2.422 0.00 0.00 +0.002 A ATOM 46 C LIG 1 -2.484 3.505 -2.136 0.00 0.00 +0.002 A ATOM 47 N LIG 1 -5.332 0.593 -0.701 0.00 0.00 -0.264 N ATOM 48 C LIG 1 -4.881 -0.694 -0.396 0.00 0.00 +0.242 C ATOM 49 O LIG 1 -5.192 -1.686 -1.069 0.00 0.00 -0.273 OA ATOM 50 C LIG 1 -4.188 -0.888 0.954 0.00 0.00 +0.177 C ATOM 51 C LIG 1 -2.057 2.482 -1.298 0.00 0.00 +0.025 A ATOM 52 C LIG 1 -3.301 0.280 1.338 0.00 0.00 +0.145 C ATOM 53 O LIG 1 -0.498 0.118 -0.962 0.00 0.00 -0.275 OA BRANCH 50 54 ATOM 54 N LIG 1 -3.491 -2.179 0.901 0.00 0.00 -0.301 N ATOM 55 H LIG 1 -3.587 -2.681 0.022 0.00 0.00 +0.150 HD ATOM 56 C LIG 1 -3.223 -2.884 2.050 0.00 0.00 +0.230 C ATOM 57 O LIG 1 -3.363 -2.366 3.160 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 C LIG 1 -2.630 -4.306 1.856 0.00 0.00 +0.137 C ATOM 59 C LIG 1 -3.329 -5.124 0.771 0.00 0.00 +0.034 C BRANCH 58 60 ATOM 60 N LIG 1 -2.569 -5.016 3.160 0.00 0.00 -0.309 NA ATOM 61 H LIG 1 -2.227 -4.337 3.849 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 -3.862 -5.503 3.632 0.00 0.00 +0.101 C ENDBRANCH 58 60 ENDBRANCH 56 58 ENDBRANCH 50 54 BRANCH 47 63 ATOM 63 C LIG 1 -6.672 0.604 -1.340 0.00 0.00 +0.153 C BRANCH 63 64 ATOM 64 C LIG 1 -7.662 1.640 -0.804 0.00 0.00 +0.020 A ATOM 65 C LIG 1 -7.995 1.718 0.586 0.00 0.00 -0.010 A ATOM 66 C LIG 1 -8.834 2.772 1.034 0.00 0.00 -0.016 A ATOM 67 C LIG 1 -9.143 2.912 2.397 0.00 0.00 +0.023 A ATOM 68 C LIG 1 -8.665 1.996 3.329 0.00 0.00 +0.018 A ATOM 69 C LIG 1 -7.893 0.923 2.915 0.00 0.00 +0.016 A ATOM 70 BR LIG 1 -9.103 2.195 5.156 0.00 0.00 -0.050 Br ATOM 71 C LIG 1 -9.378 3.670 0.113 0.00 0.00 +0.012 A ATOM 72 C LIG 1 -9.137 3.528 -1.252 0.00 0.00 +0.046 A ATOM 73 C LIG 1 -7.572 0.787 1.561 0.00 0.00 +0.010 A ATOM 74 C LIG 1 -8.301 2.515 -1.718 0.00 0.00 +0.125 A BRANCH 74 75 ATOM 75 O LIG 1 -8.028 2.308 -3.048 0.00 0.00 -0.495 OA ATOM 76 C LIG 1 -8.756 3.070 -4.003 0.00 0.00 +0.277 C ENDBRANCH 74 75 ENDBRANCH 63 64 ENDBRANCH 47 63 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 15