REMARK Name = BDB001912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.852 0.869 -0.280 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -0.467 2.224 -0.385 0.00 0.00 +0.303 C ATOM 3 N LIG 1 -0.299 2.605 -1.689 0.00 0.00 -0.299 N ATOM 4 H LIG 1 0.138 1.860 -2.231 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.278 2.940 0.592 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 0.180 3.930 -2.050 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 -0.952 4.897 -2.410 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 -1.624 5.522 -1.214 0.00 0.00 -0.046 A ATOM 9 C LIG 1 -0.950 6.491 -0.456 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -1.557 7.063 0.663 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -2.847 6.677 1.020 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 -3.660 7.449 2.543 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -3.534 5.726 0.268 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -2.922 5.149 -0.845 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -2.331 0.667 -0.291 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 -2.974 0.954 -1.671 0.00 0.00 +0.035 C BRANCH 16 17 ATOM 17 C LIG 1 -2.407 0.093 -2.792 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 -3.287 0.010 -4.005 0.00 0.00 +0.305 C ATOM 19 O LIG 1 -3.331 -0.958 -4.755 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -3.979 1.126 -4.271 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -4.500 0.936 -5.080 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 -3.086 1.456 0.836 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 -4.101 0.631 1.535 0.00 0.00 -0.283 N ATOM 24 C LIG 1 -5.328 0.478 0.918 0.00 0.00 +0.302 C ATOM 25 N LIG 1 -6.159 -0.498 1.393 0.00 0.00 -0.299 N ATOM 26 H LIG 1 -7.060 -0.413 0.937 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -5.714 1.149 -0.035 0.00 0.00 -0.253 OA BRANCH 23 28 ATOM 28 C LIG 1 -4.070 0.689 3.009 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 -4.892 1.819 3.632 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 -4.444 3.200 3.236 0.00 0.00 +0.212 C ATOM 31 O LIG 1 -5.174 3.986 2.644 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 -3.176 3.550 3.578 0.00 0.00 -0.329 N ATOM 33 H LIG 1 -2.912 4.496 3.329 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -2.681 3.125 4.345 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 BRANCH 25 35 ATOM 35 C LIG 1 -5.743 -1.875 1.613 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 C LIG 1 -5.791 -2.740 0.344 0.00 0.00 +0.023 C BRANCH 36 37 ATOM 37 C LIG 1 -4.793 -2.282 -0.713 0.00 0.00 +0.036 C BRANCH 37 38 ATOM 38 C LIG 1 -4.571 -3.264 -1.833 0.00 0.00 -0.047 A ATOM 39 C LIG 1 -3.511 -4.178 -1.775 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -3.256 -5.037 -2.846 0.00 0.00 +0.015 A ATOM 41 C LIG 1 -4.069 -4.990 -3.975 0.00 0.00 +0.018 A ATOM 42 BR LIG 1 -3.710 -6.131 -5.438 0.00 0.00 -0.050 Br ATOM 43 C LIG 1 -5.141 -4.104 -4.036 0.00 0.00 +0.015 A ATOM 44 C LIG 1 -5.396 -3.247 -2.963 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 -0.102 0.161 0.773 0.00 0.00 +0.132 C BRANCH 45 46 ATOM 46 C LIG 1 0.336 -1.324 0.587 0.00 0.00 +0.095 C BRANCH 46 47 ATOM 47 N LIG 1 1.233 -1.619 -0.576 0.00 0.00 -0.279 N ATOM 48 C LIG 1 2.231 -2.564 -0.363 0.00 0.00 +0.303 C ATOM 49 N LIG 1 3.040 -2.389 0.723 0.00 0.00 -0.299 N ATOM 50 H LIG 1 3.688 -3.166 0.783 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 2.435 -3.534 -1.089 0.00 0.00 -0.253 OA BRANCH 49 52 ATOM 52 C LIG 1 3.596 -1.104 1.135 0.00 0.00 +0.106 C BRANCH 52 53 ATOM 53 C LIG 1 3.755 -1.061 2.652 0.00 0.00 +0.019 C BRANCH 53 54 ATOM 54 C LIG 1 4.609 0.095 3.188 0.00 0.00 +0.005 C BRANCH 54 55 ATOM 55 C LIG 1 3.883 1.456 3.312 0.00 0.00 -0.011 C ATOM 56 C LIG 1 3.640 2.112 1.937 0.00 0.00 +0.003 C ATOM 57 C LIG 1 3.697 3.636 1.983 0.00 0.00 +0.000 C ATOM 58 C LIG 1 5.055 4.143 2.469 0.00 0.00 +0.000 C ATOM 59 C LIG 1 5.696 3.237 3.519 0.00 0.00 +0.000 C ATOM 60 C LIG 1 4.653 2.407 4.258 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 0.603 -1.643 -1.912 0.00 0.00 +0.132 C BRANCH 61 62 ATOM 62 C LIG 1 1.552 -1.712 -3.150 0.00 0.00 +0.091 C BRANCH 62 63 ATOM 63 N LIG 1 2.739 -0.869 -2.997 0.00 0.00 -0.311 N ATOM 64 H LIG 1 3.588 -1.369 -2.774 0.00 0.00 +0.149 HD ATOM 65 C LIG 1 2.684 0.494 -2.851 0.00 0.00 +0.213 C ATOM 66 O LIG 1 1.626 1.118 -2.949 0.00 0.00 -0.276 OA BRANCH 65 67 ATOM 67 C LIG 1 3.995 1.224 -2.587 0.00 0.00 +0.096 C BRANCH 67 68 ATOM 68 C LIG 1 5.246 0.362 -2.401 0.00 0.00 +0.013 C BRANCH 68 69 ATOM 69 C LIG 1 6.533 1.164 -2.141 0.00 0.00 -0.011 C ATOM 70 C LIG 1 6.494 1.950 -0.820 0.00 0.00 +0.003 C ATOM 71 C LIG 1 7.813 2.672 -0.540 0.00 0.00 +0.000 C ATOM 72 C LIG 1 8.993 1.709 -0.557 0.00 0.00 +0.000 C ATOM 73 C LIG 1 9.056 0.932 -1.866 0.00 0.00 +0.000 C ATOM 74 C LIG 1 7.741 0.207 -2.150 0.00 0.00 +0.003 C ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 75 ATOM 75 C LIG 1 0.834 -1.414 -4.482 0.00 0.00 +0.035 C BRANCH 75 76 ATOM 76 C LIG 1 -0.213 -2.460 -4.876 0.00 0.00 +0.122 C BRANCH 76 77 ATOM 77 C LIG 1 -0.576 -2.295 -6.334 0.00 0.00 +0.305 C ATOM 78 O LIG 1 0.244 -2.387 -7.239 0.00 0.00 -0.251 OA BRANCH 77 79 ATOM 79 O LIG 1 -1.872 -2.020 -6.574 0.00 0.00 -0.481 OA ATOM 80 H LIG 1 -2.451 -1.885 -5.785 0.00 0.00 +0.295 HD ENDBRANCH 77 79 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 62 75 ENDBRANCH 61 62 ENDBRANCH 47 61 ENDBRANCH 46 47 BRANCH 46 81 ATOM 81 C LIG 1 -0.766 -2.399 0.730 0.00 0.00 +0.024 C BRANCH 81 82 ATOM 82 C LIG 1 -1.416 -2.421 2.117 0.00 0.00 +0.003 C BRANCH 82 83 ATOM 83 C LIG 1 -2.225 -3.703 2.329 0.00 0.00 +0.015 C BRANCH 83 84 ATOM 84 C LIG 1 -2.873 -3.792 3.709 0.00 0.00 +0.077 C BRANCH 84 85 ATOM 85 N LIG 1 -1.886 -3.924 4.770 0.00 0.00 -0.330 NA ATOM 86 H LIG 1 -1.353 -3.063 4.873 0.00 0.00 +0.118 HD ATOM 87 H LIG 1 -2.355 -4.076 5.662 0.00 0.00 +0.118 HD ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 46 81 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 39