REMARK Name = BDB011713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.300 -1.253 -0.505 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.126 -1.807 -1.041 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.135 -1.476 -0.515 0.00 0.00 -0.016 A ATOM 4 C LIG 1 0.218 -0.558 0.558 0.00 0.00 -0.018 A ATOM 5 C LIG 1 1.476 -0.207 1.076 0.00 0.00 +0.009 A ATOM 6 C LIG 1 2.645 -0.766 0.560 0.00 0.00 +0.013 A ATOM 7 C LIG 1 2.558 -1.687 -0.486 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -0.963 -0.033 1.105 0.00 0.00 +0.009 A ATOM 9 C LIG 1 1.313 -2.054 -1.013 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -2.211 -0.396 0.595 0.00 0.00 +0.013 A ENDROOT BRANCH 1 21 ATOM 11 C LIG 1 -6.329 -1.352 0.703 0.00 0.00 +0.177 C ATOM 12 C LIG 1 -7.338 -0.223 0.740 0.00 0.00 +0.242 C ATOM 13 O LIG 1 -8.471 -0.449 1.190 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 -6.952 1.049 0.289 0.00 0.00 -0.264 N ATOM 15 C LIG 1 -5.724 1.435 -0.431 0.00 0.00 +0.058 A ATOM 16 C LIG 1 -4.749 0.578 -1.038 0.00 0.00 +0.058 A ATOM 17 C LIG 1 -3.701 1.159 -1.806 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -3.516 2.532 -1.913 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -4.391 3.372 -1.264 0.00 0.00 +0.002 A ATOM 20 N LIG 1 -4.745 -0.856 -1.012 0.00 0.00 -0.263 N ATOM 21 C LIG 1 -3.609 -1.687 -1.076 0.00 0.00 +0.251 C ATOM 22 O LIG 1 -3.663 -2.841 -1.504 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 -5.467 2.829 -0.555 0.00 0.00 +0.025 A ATOM 24 C LIG 1 -5.990 -1.544 -0.757 0.00 0.00 +0.145 C BRANCH 11 26 ATOM 25 C LIG 1 -6.947 -2.676 2.692 0.00 0.00 +0.230 C ATOM 26 N LIG 1 -6.866 -2.562 1.317 0.00 0.00 -0.301 N ATOM 27 H LIG 1 -7.505 -3.150 0.793 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -6.428 -1.865 3.452 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -7.824 -3.868 3.151 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -7.766 -4.016 4.669 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -8.327 -6.177 2.521 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -7.380 -5.078 2.424 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -6.473 -5.370 2.795 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 11 26 BRANCH 14 34 ATOM 34 C LIG 1 -7.941 2.098 0.635 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 -8.636 2.840 -0.504 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -9.055 4.204 -0.320 0.00 0.00 -0.010 A ATOM 37 C LIG 1 -9.663 4.892 -1.404 0.00 0.00 -0.016 A ATOM 38 C LIG 1 -10.064 6.234 -1.270 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -9.890 6.913 -0.065 0.00 0.00 +0.018 A ATOM 40 C LIG 1 -9.320 6.269 1.019 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 -10.444 8.715 0.098 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 -9.877 4.236 -2.620 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -9.529 2.900 -2.775 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -8.912 4.934 0.891 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -8.952 2.201 -1.718 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 -8.660 0.874 -1.915 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -9.842 0.077 -1.780 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 14 34 ENDBRANCH 1 21 BRANCH 7 48 ATOM 48 C LIG 1 3.783 -2.359 -0.978 0.00 0.00 +0.251 C ATOM 49 N LIG 1 4.876 -1.584 -1.374 0.00 0.00 -0.263 N ATOM 50 C LIG 1 4.829 -0.222 -1.788 0.00 0.00 +0.058 A ATOM 51 C LIG 1 5.850 0.710 -1.452 0.00 0.00 +0.058 A ATOM 52 C LIG 1 5.786 1.967 -2.081 0.00 0.00 +0.025 A ATOM 53 C LIG 1 4.752 2.319 -2.955 0.00 0.00 +0.002 A ATOM 54 C LIG 1 3.749 1.410 -3.242 0.00 0.00 +0.002 A ATOM 55 N LIG 1 6.875 0.445 -0.446 0.00 0.00 -0.264 N ATOM 56 C LIG 1 6.691 -0.605 0.463 0.00 0.00 +0.242 C ATOM 57 O LIG 1 6.461 -0.393 1.660 0.00 0.00 -0.273 OA ATOM 58 C LIG 1 6.912 -2.027 -0.090 0.00 0.00 +0.177 C ATOM 59 C LIG 1 3.793 0.147 -2.670 0.00 0.00 +0.025 A ATOM 60 C LIG 1 6.199 -2.205 -1.416 0.00 0.00 +0.145 C ATOM 61 O LIG 1 3.822 -3.586 -0.890 0.00 0.00 -0.270 OA BRANCH 58 62 ATOM 62 N LIG 1 6.439 -2.998 0.898 0.00 0.00 -0.301 N ATOM 63 H LIG 1 5.446 -3.006 1.095 0.00 0.00 +0.150 HD ATOM 64 C LIG 1 7.288 -3.527 1.843 0.00 0.00 +0.230 C ATOM 65 O LIG 1 8.511 -3.421 1.775 0.00 0.00 -0.274 OA BRANCH 64 66 ATOM 66 C LIG 1 6.570 -4.262 2.999 0.00 0.00 +0.137 C ATOM 67 C LIG 1 6.046 -3.224 3.993 0.00 0.00 +0.034 C BRANCH 66 68 ATOM 68 N LIG 1 7.495 -5.170 3.710 0.00 0.00 -0.309 NA ATOM 69 H LIG 1 8.382 -4.666 3.822 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 7.761 -6.381 2.940 0.00 0.00 +0.101 C ENDBRANCH 66 68 ENDBRANCH 64 66 ENDBRANCH 58 62 BRANCH 55 71 ATOM 71 C LIG 1 7.675 1.559 0.104 0.00 0.00 +0.153 C BRANCH 71 72 ATOM 72 C LIG 1 8.830 2.030 -0.782 0.00 0.00 +0.020 A ATOM 73 C LIG 1 9.025 3.415 -1.097 0.00 0.00 -0.010 A ATOM 74 C LIG 1 10.083 3.777 -1.972 0.00 0.00 -0.016 A ATOM 75 C LIG 1 10.290 5.117 -2.340 0.00 0.00 +0.023 A ATOM 76 C LIG 1 9.464 6.121 -1.845 0.00 0.00 +0.018 A ATOM 77 C LIG 1 8.434 5.808 -0.972 0.00 0.00 +0.016 A ATOM 78 BR LIG 1 9.751 7.916 -2.353 0.00 0.00 -0.050 Br ATOM 79 C LIG 1 10.938 2.795 -2.475 0.00 0.00 +0.012 A ATOM 80 C LIG 1 10.792 1.458 -2.113 0.00 0.00 +0.046 A ATOM 81 C LIG 1 8.226 4.476 -0.599 0.00 0.00 +0.010 A ATOM 82 C LIG 1 9.766 1.077 -1.252 0.00 0.00 +0.125 A BRANCH 82 83 ATOM 83 O LIG 1 9.591 -0.217 -0.837 0.00 0.00 -0.495 OA ATOM 84 C LIG 1 10.760 -1.031 -0.788 0.00 0.00 +0.277 C ENDBRANCH 82 83 ENDBRANCH 71 72 ENDBRANCH 55 71 ENDBRANCH 7 48 TORSDOF 14