REMARK Name = BDB048051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -0.124 -0.243 -1.109 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -0.482 -1.179 -0.941 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 1.186 0.060 -0.834 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 1.627 1.210 -0.879 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 2.069 -1.143 -0.452 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 1.631 -1.729 0.885 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 3.448 -0.672 -0.398 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 3.576 0.326 -0.247 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 4.527 -1.521 -0.396 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 4.415 -2.742 -0.517 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 5.892 -0.815 -0.307 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 6.836 -1.737 0.314 0.00 0.00 -0.303 N ATOM 13 H UNK A 1 7.068 -2.577 -0.203 0.00 0.00 +0.149 HD ATOM 14 C UNK A 0 6.957 -1.793 1.688 0.00 0.00 +0.218 C ATOM 15 O UNK A 0 6.369 -1.024 2.446 0.00 0.00 -0.275 OA BRANCH 14 16 ATOM 16 C UNK A 0 7.874 -2.897 2.189 0.00 0.00 +0.133 C BRANCH 16 17 ATOM 17 C UNK A 0 9.315 -2.553 1.988 0.00 0.00 -0.014 A ATOM 18 C UNK A 0 10.046 -1.527 2.672 0.00 0.00 +0.003 A ATOM 19 C UNK A 0 11.354 -1.548 2.186 0.00 0.00 +0.047 A ATOM 20 C UNK A 0 12.346 -0.671 2.640 0.00 0.00 +0.026 A ATOM 21 C UNK A 0 11.989 0.258 3.623 0.00 0.00 +0.002 A ATOM 22 C UNK A 0 10.691 0.307 4.125 0.00 0.00 +0.001 A ATOM 23 N UNK A 0 11.416 -2.544 1.240 0.00 0.00 -0.360 N ATOM 24 H UNK A 0 12.246 -2.782 0.716 0.00 0.00 +0.165 HD ATOM 25 C UNK A 0 9.712 -0.576 3.659 0.00 0.00 +0.010 A ATOM 26 C UNK A 0 10.198 -3.160 1.115 0.00 0.00 +0.087 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C UNK A 1 6.319 -0.411 -1.727 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 7.635 0.330 -1.773 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 8.784 -0.295 -2.279 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 10.005 0.383 -2.307 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 10.089 1.689 -1.828 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 8.954 2.320 -1.323 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 7.731 1.645 -1.296 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C UNK A 1 -1.123 0.782 -1.387 0.00 0.00 +0.159 C BRANCH 34 37 ATOM 35 N UNK A 1 -3.505 1.178 -0.928 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 -3.352 2.089 -1.351 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 -2.501 0.242 -0.959 0.00 0.00 +0.234 C ATOM 38 O UNK A 1 -2.674 -0.941 -0.661 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C UNK A 1 -4.897 0.825 -0.673 0.00 0.00 +0.159 C BRANCH 39 40 ATOM 40 C UNK A 1 -5.756 1.550 -1.728 0.00 0.00 +0.234 C ATOM 41 N UNK A 1 -7.061 1.126 -1.801 0.00 0.00 -0.299 N ATOM 42 H UNK A 1 -7.442 0.535 -1.069 0.00 0.00 +0.150 HD ATOM 43 O UNK A 1 -5.310 2.450 -2.439 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C UNK A 1 -8.041 1.823 -2.633 0.00 0.00 +0.207 C BRANCH 44 45 ATOM 45 C UNK A 1 -8.497 3.107 -1.942 0.00 0.00 +0.330 C ATOM 46 O UNK A 1 -8.637 3.223 -0.730 0.00 0.00 -0.249 OA BRANCH 45 47 ATOM 47 O UNK A 1 -8.796 4.066 -2.862 0.00 0.00 -0.467 OA ATOM 48 C UNK A 1 -9.233 5.302 -2.295 0.00 0.00 +0.280 C ENDBRANCH 45 47 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C UNK A 1 -9.274 0.939 -2.848 0.00 0.00 +0.189 C BRANCH 49 50 ATOM 50 O UNK A 1 -9.706 0.344 -1.616 0.00 0.00 -0.393 OA ATOM 51 H UNK A 1 -10.007 1.058 -1.023 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 44 49 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 52 ATOM 52 C UNK A 1 -5.328 1.231 0.743 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 -4.754 0.298 1.814 0.00 0.00 +0.004 C BRANCH 53 54 ATOM 54 C UNK A 1 -5.242 0.615 3.229 0.00 0.00 +0.015 C BRANCH 54 55 ATOM 55 C UNK A 1 -6.755 0.510 3.501 0.00 0.00 +0.084 C BRANCH 55 56 ATOM 56 N UNK A 1 -7.439 -0.786 3.361 0.00 0.00 -0.303 NA BRANCH 56 57 ATOM 57 C UNK A 1 -7.841 -1.087 1.981 0.00 0.00 +0.081 C ATOM 58 C UNK A 1 -9.022 -2.052 1.909 0.00 0.00 +0.020 C ENDBRANCH 56 57 BRANCH 56 60 ATOM 59 C UNK A 1 -6.609 -1.723 5.528 0.00 0.00 +0.020 C ATOM 60 C UNK A 1 -6.765 -1.911 4.021 0.00 0.00 +0.081 C ENDBRANCH 56 60 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 39 52 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 61 ATOM 61 C UNK A 1 -1.092 1.267 -2.847 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 C UNK A 1 -1.670 0.312 -3.917 0.00 0.00 -0.015 C ATOM 63 C UNK A 1 -1.662 1.013 -5.280 0.00 0.00 +0.007 C ATOM 64 C UNK A 1 -0.914 -1.012 -4.024 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 34 61 ENDBRANCH 1 34 TORSDOF 26