REMARK Name = BDB001908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.170 -0.255 -1.321 0.00 0.00 -0.279 N ATOM 2 C LIG 1 0.478 -0.021 -2.655 0.00 0.00 +0.303 C ATOM 3 N LIG 1 0.866 -1.142 -3.359 0.00 0.00 -0.299 N ATOM 4 H LIG 1 1.507 -1.681 -2.792 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.466 1.098 -3.168 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 1.256 -1.032 -4.757 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 1.808 -2.346 -5.331 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 0.956 -3.589 -5.141 0.00 0.00 -0.046 A ATOM 9 C LIG 1 1.574 -4.822 -4.919 0.00 0.00 +0.005 A ATOM 10 C LIG 1 0.810 -5.973 -4.720 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -0.582 -5.903 -4.753 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 -1.599 -7.466 -4.449 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -1.209 -4.694 -5.006 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -0.446 -3.539 -5.205 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -0.012 -1.584 -0.662 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 -0.789 -2.660 -1.456 0.00 0.00 +0.035 C BRANCH 16 17 ATOM 17 C LIG 1 -2.146 -2.195 -1.968 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 -3.249 -3.167 -1.691 0.00 0.00 +0.305 C ATOM 19 O LIG 1 -4.363 -2.888 -1.275 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -2.936 -4.449 -1.950 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -3.719 -4.944 -1.628 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 C LIG 1 1.272 -2.215 -0.029 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 2.389 -2.501 -0.944 0.00 0.00 -0.283 N ATOM 24 C LIG 1 3.374 -1.528 -1.021 0.00 0.00 +0.302 C ATOM 25 N LIG 1 4.621 -1.973 -1.398 0.00 0.00 -0.299 N ATOM 26 H LIG 1 4.821 -2.953 -1.337 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 3.168 -0.353 -0.748 0.00 0.00 -0.253 OA BRANCH 23 28 ATOM 28 C LIG 1 2.540 -3.866 -1.471 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 3.284 -4.819 -0.514 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 2.443 -5.667 0.420 0.00 0.00 +0.212 C ATOM 31 O LIG 1 2.904 -6.090 1.476 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 1.188 -6.027 0.045 0.00 0.00 -0.329 N ATOM 33 H LIG 1 0.917 -6.095 -0.933 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 0.780 -6.718 0.668 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 BRANCH 25 35 ATOM 35 C LIG 1 5.788 -1.119 -1.211 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 C LIG 1 6.344 -1.175 0.224 0.00 0.00 +0.023 C BRANCH 36 37 ATOM 37 C LIG 1 5.593 -0.256 1.205 0.00 0.00 +0.036 C BRANCH 37 38 ATOM 38 C LIG 1 6.116 -0.323 2.613 0.00 0.00 -0.047 A ATOM 39 C LIG 1 5.806 -1.408 3.438 0.00 0.00 +0.005 A ATOM 40 C LIG 1 6.212 -1.415 4.775 0.00 0.00 +0.015 A ATOM 41 C LIG 1 6.927 -0.329 5.277 0.00 0.00 +0.018 A ATOM 42 BR LIG 1 7.453 -0.301 7.103 0.00 0.00 -0.050 Br ATOM 43 C LIG 1 7.251 0.748 4.463 0.00 0.00 +0.015 A ATOM 44 C LIG 1 6.851 0.750 3.127 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 1 15 BRANCH 1 45 ATOM 45 C LIG 1 0.400 0.891 -0.415 0.00 0.00 +0.132 C BRANCH 45 46 ATOM 46 C LIG 1 -0.861 1.542 0.237 0.00 0.00 +0.095 C BRANCH 46 47 ATOM 47 N LIG 1 -1.667 2.421 -0.684 0.00 0.00 -0.279 N ATOM 48 C LIG 1 -2.781 1.972 -1.374 0.00 0.00 +0.303 C ATOM 49 N LIG 1 -3.439 0.896 -0.859 0.00 0.00 -0.299 N ATOM 50 H LIG 1 -4.037 0.554 -1.604 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -3.260 2.518 -2.364 0.00 0.00 -0.253 OA BRANCH 49 52 ATOM 52 C LIG 1 -4.256 1.149 0.319 0.00 0.00 +0.106 C BRANCH 52 53 ATOM 53 C LIG 1 -4.899 -0.125 0.860 0.00 0.00 +0.019 C BRANCH 53 54 ATOM 54 C LIG 1 -3.925 -1.012 1.641 0.00 0.00 +0.005 C BRANCH 54 55 ATOM 55 C LIG 1 -3.946 -0.873 3.180 0.00 0.00 -0.011 C ATOM 56 C LIG 1 -5.206 -1.484 3.818 0.00 0.00 +0.003 C ATOM 57 C LIG 1 -5.121 -1.514 5.349 0.00 0.00 +0.000 C ATOM 58 C LIG 1 -4.090 -0.547 5.932 0.00 0.00 +0.000 C ATOM 59 C LIG 1 -4.050 0.761 5.157 0.00 0.00 +0.000 C ATOM 60 C LIG 1 -3.772 0.576 3.664 0.00 0.00 +0.003 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 49 52 BRANCH 47 61 ATOM 61 C LIG 1 -1.349 3.851 -0.862 0.00 0.00 +0.132 C BRANCH 61 62 ATOM 62 C LIG 1 -0.237 4.225 -1.883 0.00 0.00 +0.092 C BRANCH 62 66 ATOM 63 N LIG 1 -1.340 6.750 -0.860 0.00 0.00 -0.296 N ATOM 64 H LIG 1 -1.733 6.728 -1.794 0.00 0.00 +0.151 HD ATOM 65 C LIG 1 -0.007 6.488 -0.764 0.00 0.00 +0.300 C ATOM 66 N LIG 1 0.472 5.484 -1.556 0.00 0.00 -0.295 N ATOM 67 H LIG 1 1.445 5.337 -1.293 0.00 0.00 +0.151 HD ATOM 68 O LIG 1 0.761 7.019 0.043 0.00 0.00 -0.253 OA BRANCH 63 69 ATOM 69 C LIG 1 -2.013 7.538 0.146 0.00 0.00 +0.132 C BRANCH 69 71 ATOM 70 C LIG 1 -4.524 7.622 0.427 0.00 0.00 +0.005 C ATOM 71 C LIG 1 -3.371 6.941 0.331 0.00 0.00 -0.016 C ENDBRANCH 69 71 ENDBRANCH 63 69 ENDBRANCH 62 66 BRANCH 62 72 ATOM 72 C LIG 1 -0.734 4.209 -3.333 0.00 0.00 +0.035 C BRANCH 72 73 ATOM 73 C LIG 1 0.419 4.281 -4.329 0.00 0.00 +0.122 C BRANCH 73 74 ATOM 74 C LIG 1 0.057 3.529 -5.583 0.00 0.00 +0.305 C ATOM 75 O LIG 1 -0.239 4.051 -6.650 0.00 0.00 -0.251 OA BRANCH 74 76 ATOM 76 O LIG 1 0.104 2.178 -5.448 0.00 0.00 -0.481 OA ATOM 77 H LIG 1 0.307 1.887 -4.512 0.00 0.00 +0.295 HD ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 62 72 ENDBRANCH 61 62 ENDBRANCH 47 61 ENDBRANCH 46 47 BRANCH 46 78 ATOM 78 C LIG 1 -0.516 2.232 1.587 0.00 0.00 +0.024 C BRANCH 78 79 ATOM 79 C LIG 1 0.794 3.021 1.586 0.00 0.00 +0.003 C BRANCH 79 80 ATOM 80 C LIG 1 0.811 4.112 2.654 0.00 0.00 +0.015 C BRANCH 80 81 ATOM 81 C LIG 1 2.162 4.810 2.782 0.00 0.00 +0.077 C BRANCH 81 82 ATOM 82 N LIG 1 2.650 5.356 1.511 0.00 0.00 -0.330 NA ATOM 83 H LIG 1 3.500 5.886 1.681 0.00 0.00 +0.118 HD ATOM 84 H LIG 1 1.985 6.033 1.137 0.00 0.00 +0.118 HD ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 46 78 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 38