REMARK Name = BDB048039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.801 0.042 -1.845 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -3.239 -0.114 -1.474 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 -3.320 0.335 -2.380 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 -2.000 -0.575 -1.095 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 -1.843 -1.422 -0.213 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 1 -4.457 -0.763 -0.984 0.00 0.00 +0.159 C BRANCH 6 9 ATOM 7 N UNK A 1 -5.306 -3.022 -1.465 0.00 0.00 -0.299 N ATOM 8 H UNK A 1 -5.663 -3.021 -0.516 0.00 0.00 +0.150 HD ATOM 9 C UNK A 1 -4.814 -1.860 -2.007 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 -4.663 -1.705 -3.218 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C UNK A 1 -5.786 -4.122 -2.304 0.00 0.00 +0.207 C BRANCH 11 12 ATOM 12 C UNK A 1 -7.265 -3.928 -2.649 0.00 0.00 +0.330 C ATOM 13 O UNK A 1 -8.036 -3.169 -2.073 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C UNK A 1 -8.964 -4.591 -4.124 0.00 0.00 +0.280 C ATOM 15 O UNK A 1 -7.608 -4.734 -3.698 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C UNK A 1 -5.587 -5.461 -1.592 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 O UNK A 1 -6.117 -5.409 -0.264 0.00 0.00 -0.393 OA ATOM 18 H UNK A 1 -5.864 -6.241 0.177 0.00 0.00 +0.209 HD ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 19 ATOM 19 C UNK A 1 -5.583 0.269 -0.863 0.00 0.00 +0.032 C BRANCH 19 20 ATOM 20 C UNK A 1 -6.829 -0.209 -0.111 0.00 0.00 +0.004 C BRANCH 20 21 ATOM 21 C UNK A 1 -6.607 -0.688 1.330 0.00 0.00 +0.015 C BRANCH 21 22 ATOM 22 C UNK A 1 -5.870 0.299 2.248 0.00 0.00 +0.084 C BRANCH 22 23 ATOM 23 N UNK A 1 -6.442 1.651 2.293 0.00 0.00 -0.302 NA ATOM 24 C UNK A 1 -7.795 1.717 2.847 0.00 0.00 +0.084 C ATOM 25 C UNK A 1 -7.942 1.510 4.355 0.00 0.00 +0.015 C ATOM 26 C UNK A 1 -7.105 2.431 5.243 0.00 0.00 +0.001 C ATOM 27 C UNK A 1 -6.889 3.832 4.676 0.00 0.00 +0.001 C ATOM 28 C UNK A 1 -6.042 3.920 3.396 0.00 0.00 +0.015 C ATOM 29 C UNK A 1 -5.475 2.597 2.869 0.00 0.00 +0.084 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 N UNK A 1 0.327 -0.050 -0.917 0.00 0.00 -0.302 N ATOM 31 H UNK A 1 0.251 -0.748 -0.180 0.00 0.00 +0.150 HD ATOM 32 C UNK A 1 1.450 0.729 -1.037 0.00 0.00 +0.234 C ATOM 33 O UNK A 1 1.595 1.560 -1.935 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C UNK A 1 2.517 0.499 0.049 0.00 0.00 +0.156 C ATOM 35 C UNK A 1 2.032 1.033 1.392 0.00 0.00 +0.038 C BRANCH 34 36 ATOM 36 N UNK A 1 3.738 1.167 -0.383 0.00 0.00 -0.303 N ATOM 37 H UNK A 1 3.627 1.916 -1.062 0.00 0.00 +0.149 HD ATOM 38 C UNK A 1 4.967 0.880 0.157 0.00 0.00 +0.234 C ATOM 39 O UNK A 1 5.135 0.005 1.008 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C UNK A 1 6.139 1.677 -0.436 0.00 0.00 +0.163 C BRANCH 40 41 ATOM 41 N UNK A 1 7.176 1.743 0.589 0.00 0.00 -0.302 N ATOM 42 H UNK A 1 7.249 0.944 1.211 0.00 0.00 +0.150 HD ATOM 43 C UNK A 0 7.622 2.942 1.097 0.00 0.00 +0.231 C ATOM 44 O UNK A 0 7.277 4.034 0.647 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C UNK A 0 8.620 2.822 2.254 0.00 0.00 +0.200 C BRANCH 45 46 ATOM 46 N UNK A 0 8.951 1.445 2.597 0.00 0.00 -0.303 N ATOM 47 H UNK A 0 9.690 1.002 2.071 0.00 0.00 +0.150 HD ATOM 48 C UNK A 0 8.387 0.811 3.683 0.00 0.00 +0.244 C ATOM 49 O UNK A 0 7.581 1.349 4.430 0.00 0.00 -0.270 OA BRANCH 48 50 ATOM 50 C UNK A 0 8.830 -0.588 3.937 0.00 0.00 +0.037 A ATOM 51 C UNK A 0 8.796 -1.063 5.255 0.00 0.00 +0.013 A ATOM 52 C UNK A 0 9.207 -2.365 5.545 0.00 0.00 +0.001 A ATOM 53 C UNK A 0 9.645 -3.201 4.519 0.00 0.00 +0.000 A ATOM 54 C UNK A 0 9.662 -2.741 3.201 0.00 0.00 +0.001 A ATOM 55 C UNK A 0 9.253 -1.438 2.906 0.00 0.00 +0.013 A ENDBRANCH 48 50 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 BRANCH 40 56 ATOM 56 C UNK A 1 6.623 0.953 -1.703 0.00 0.00 +0.067 C BRANCH 56 57 ATOM 57 C UNK A 1 7.843 1.566 -2.353 0.00 0.00 -0.045 A ATOM 58 C UNK A 1 7.840 2.900 -2.784 0.00 0.00 +0.004 A ATOM 59 C UNK A 1 8.972 3.454 -3.382 0.00 0.00 +0.000 A ATOM 60 C UNK A 1 10.117 2.682 -3.562 0.00 0.00 +0.000 A ATOM 61 C UNK A 1 10.131 1.353 -3.147 0.00 0.00 +0.000 A ATOM 62 C UNK A 1 9.000 0.796 -2.548 0.00 0.00 +0.004 A ENDBRANCH 56 57 ENDBRANCH 40 56 ENDBRANCH 38 40 ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 63 ATOM 63 C UNK A 1 -0.490 -0.726 -3.140 0.00 0.00 +0.034 C BRANCH 63 64 ATOM 64 C UNK A 1 -1.360 -0.363 -4.360 0.00 0.00 -0.015 C ATOM 65 C UNK A 1 -1.187 1.095 -4.788 0.00 0.00 +0.007 C ATOM 66 C UNK A 1 -1.008 -1.286 -5.532 0.00 0.00 +0.007 C ENDBRANCH 63 64 ENDBRANCH 1 63 TORSDOF 25