REMARK Name = BDB011720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.733 0.106 0.640 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.528 0.125 1.247 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -1.487 -0.820 0.888 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -1.169 -1.795 -0.062 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.100 -1.837 -0.651 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.039 -0.854 -0.331 0.00 0.00 +0.014 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 4.748 -0.688 2.412 0.00 0.00 +0.177 C ATOM 8 C LIG 1 5.591 -0.453 1.154 0.00 0.00 +0.242 C ATOM 9 O LIG 1 5.985 -1.431 0.513 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 5.769 0.852 0.724 0.00 0.00 -0.264 N ATOM 11 C LIG 1 5.198 1.964 1.407 0.00 0.00 +0.058 A ATOM 12 C LIG 1 3.835 1.995 1.784 0.00 0.00 +0.059 A ATOM 13 C LIG 1 3.336 3.150 2.415 0.00 0.00 +0.044 A ATOM 14 C LIG 1 4.160 4.248 2.680 0.00 0.00 +0.054 A ATOM 15 C LIG 1 5.502 4.210 2.315 0.00 0.00 +0.021 A ATOM 16 N LIG 1 2.936 0.910 1.486 0.00 0.00 -0.263 N ATOM 17 C LIG 1 1.669 1.207 0.957 0.00 0.00 +0.251 C ATOM 18 O LIG 1 1.246 2.337 0.704 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 6.014 3.077 1.680 0.00 0.00 +0.026 A ATOM 20 C LIG 1 3.304 -0.449 1.944 0.00 0.00 +0.145 C BRANCH 7 22 ATOM 21 C LIG 1 6.341 0.017 4.165 0.00 0.00 +0.230 C ATOM 22 N LIG 1 5.064 0.058 3.630 0.00 0.00 -0.301 N ATOM 23 H LIG 1 4.373 0.033 4.374 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 7.325 -0.351 3.539 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 6.386 0.582 5.606 0.00 0.00 +0.137 C ATOM 26 C LIG 1 7.727 0.263 6.267 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 4.911 0.803 7.541 0.00 0.00 +0.101 C ATOM 28 N LIG 1 5.229 0.018 6.353 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 5.463 -0.931 6.645 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 14 30 ATOM 30 C LIG 1 3.630 5.406 3.336 0.00 0.00 +0.099 C ATOM 31 N LIG 1 3.213 6.339 3.885 0.00 0.00 -0.191 NA ENDBRANCH 14 30 BRANCH 10 32 ATOM 32 C LIG 1 6.547 1.091 -0.500 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 5.753 0.875 -1.792 0.00 0.00 +0.020 A ATOM 34 C LIG 1 5.969 -0.267 -2.636 0.00 0.00 -0.010 A ATOM 35 C LIG 1 5.206 -0.386 -3.830 0.00 0.00 -0.016 A ATOM 36 C LIG 1 5.392 -1.473 -4.700 0.00 0.00 +0.023 A ATOM 37 C LIG 1 6.324 -2.462 -4.415 0.00 0.00 +0.018 A ATOM 38 C LIG 1 7.081 -2.385 -3.258 0.00 0.00 +0.016 A ATOM 39 BR LIG 1 6.557 -3.912 -5.608 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 4.262 0.590 -4.163 0.00 0.00 +0.012 A ATOM 41 C LIG 1 4.065 1.702 -3.348 0.00 0.00 +0.046 A ATOM 42 C LIG 1 6.906 -1.303 -2.387 0.00 0.00 +0.010 A ATOM 43 C LIG 1 4.800 1.854 -2.173 0.00 0.00 +0.125 A BRANCH 43 44 ATOM 44 O LIG 1 4.692 2.960 -1.368 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 3.538 3.777 -1.526 0.00 0.00 +0.277 C ENDBRANCH 43 44 ENDBRANCH 32 33 ENDBRANCH 10 32 ENDBRANCH 1 17 BRANCH 4 46 ATOM 46 C LIG 1 -2.189 -2.811 -0.420 0.00 0.00 +0.251 C ATOM 47 N LIG 1 -3.417 -2.338 -0.910 0.00 0.00 -0.263 N ATOM 48 C LIG 1 -3.480 -1.302 -1.895 0.00 0.00 +0.059 A ATOM 49 C LIG 1 -4.502 -0.325 -1.876 0.00 0.00 +0.058 A ATOM 50 C LIG 1 -4.497 0.665 -2.877 0.00 0.00 +0.026 A ATOM 51 C LIG 1 -3.502 0.705 -3.858 0.00 0.00 +0.021 A ATOM 52 C LIG 1 -2.491 -0.249 -3.864 0.00 0.00 +0.054 A ATOM 53 N LIG 1 -5.536 -0.321 -0.882 0.00 0.00 -0.264 N ATOM 54 C LIG 1 -6.177 -1.489 -0.456 0.00 0.00 +0.242 C ATOM 55 O LIG 1 -6.981 -1.507 0.478 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 -5.908 -2.787 -1.224 0.00 0.00 +0.177 C ATOM 57 C LIG 1 -2.493 -1.256 -2.897 0.00 0.00 +0.044 A ATOM 58 C LIG 1 -4.512 -3.305 -0.890 0.00 0.00 +0.145 C ATOM 59 O LIG 1 -1.938 -3.986 -0.176 0.00 0.00 -0.270 OA BRANCH 56 60 ATOM 60 N LIG 1 -6.190 -2.638 -2.656 0.00 0.00 -0.301 N ATOM 61 H LIG 1 -6.380 -1.712 -3.016 0.00 0.00 +0.150 HD ATOM 62 C LIG 1 -6.350 -3.730 -3.482 0.00 0.00 +0.230 C ATOM 63 O LIG 1 -6.186 -4.879 -3.077 0.00 0.00 -0.274 OA BRANCH 62 64 ATOM 64 C LIG 1 -6.706 -3.372 -4.943 0.00 0.00 +0.137 C ATOM 65 C LIG 1 -8.064 -2.672 -5.036 0.00 0.00 +0.034 C BRANCH 64 66 ATOM 66 N LIG 1 -6.562 -4.539 -5.838 0.00 0.00 -0.309 NA ATOM 67 H LIG 1 -5.722 -5.049 -5.551 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 -7.675 -5.481 -5.797 0.00 0.00 +0.101 C ENDBRANCH 64 66 ENDBRANCH 62 64 ENDBRANCH 56 60 BRANCH 52 69 ATOM 69 C LIG 1 -1.457 -0.203 -4.858 0.00 0.00 +0.099 C ATOM 70 N LIG 1 -0.615 -0.162 -5.656 0.00 0.00 -0.191 NA ENDBRANCH 52 69 BRANCH 53 71 ATOM 71 C LIG 1 -5.968 0.965 -0.286 0.00 0.00 +0.153 C BRANCH 71 72 ATOM 72 C LIG 1 -5.154 1.438 0.921 0.00 0.00 +0.020 A ATOM 73 C LIG 1 -5.617 1.252 2.271 0.00 0.00 -0.010 A ATOM 74 C LIG 1 -4.811 1.723 3.345 0.00 0.00 -0.016 A ATOM 75 C LIG 1 -5.217 1.570 4.683 0.00 0.00 +0.023 A ATOM 76 C LIG 1 -6.428 0.960 4.990 0.00 0.00 +0.018 A ATOM 77 C LIG 1 -7.248 0.505 3.972 0.00 0.00 +0.016 A ATOM 78 BR LIG 1 -6.960 0.766 6.795 0.00 0.00 -0.050 Br ATOM 79 C LIG 1 -3.604 2.372 3.082 0.00 0.00 +0.012 A ATOM 80 C LIG 1 -3.178 2.590 1.774 0.00 0.00 +0.046 A ATOM 81 C LIG 1 -6.848 0.653 2.638 0.00 0.00 +0.010 A ATOM 82 C LIG 1 -3.938 2.134 0.695 0.00 0.00 +0.125 A BRANCH 82 83 ATOM 83 O LIG 1 -3.587 2.355 -0.613 0.00 0.00 -0.495 OA ATOM 84 C LIG 1 -2.359 3.031 -0.872 0.00 0.00 +0.277 C ENDBRANCH 82 83 ENDBRANCH 71 72 ENDBRANCH 53 71 ENDBRANCH 4 46 TORSDOF 16