REMARK Name = BDB002299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.493 1.281 3.443 0.00 0.00 +0.003 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.820 0.694 2.908 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 -1.326 1.422 1.662 0.00 0.00 +0.104 C BRANCH 3 4 ATOM 4 N LIG 1 -2.286 0.622 0.926 0.00 0.00 -0.314 N ATOM 5 H LIG 1 -1.912 -0.097 0.323 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -3.611 0.529 1.317 0.00 0.00 +0.234 C ATOM 7 O LIG 1 -4.073 1.149 2.273 0.00 0.00 -0.274 OA BRANCH 6 8 ATOM 8 C LIG 1 -4.459 -0.394 0.417 0.00 0.00 +0.171 C BRANCH 8 9 ATOM 9 N LIG 1 -5.673 -0.834 1.099 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -6.333 -0.133 1.431 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -5.801 -2.095 1.626 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -4.884 -2.917 1.598 0.00 0.00 -0.274 OA BRANCH 11 13 ATOM 13 C LIG 1 -7.153 -2.361 2.337 0.00 0.00 +0.162 C ATOM 14 N LIG 1 -8.309 -2.051 1.479 0.00 0.00 -0.288 N ATOM 15 C LIG 1 -8.750 -0.763 1.281 0.00 0.00 +0.237 C ATOM 16 O LIG 1 -8.140 0.194 1.771 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 -8.922 -3.271 0.977 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -7.963 -4.384 1.365 0.00 0.00 +0.021 C ATOM 19 C LIG 1 -7.336 -3.848 2.648 0.00 0.00 +0.033 C BRANCH 15 20 ATOM 20 C LIG 1 -10.022 -0.530 0.429 0.00 0.00 +0.162 C BRANCH 20 21 ATOM 21 C LIG 1 -11.370 -0.595 1.201 0.00 0.00 +0.018 C ATOM 22 C LIG 1 -12.282 -1.699 0.634 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -13.636 -1.736 1.338 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -13.478 -1.878 2.848 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -12.597 -0.772 3.418 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -11.236 -0.727 2.727 0.00 0.00 +0.006 C ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 N LIG 1 -9.865 0.802 -0.167 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -9.378 1.498 0.392 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -10.299 1.104 -1.436 0.00 0.00 +0.230 C ATOM 30 O LIG 1 -10.815 0.268 -2.178 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -10.087 2.577 -1.851 0.00 0.00 +0.137 C ATOM 32 C LIG 1 -11.123 3.447 -1.143 0.00 0.00 +0.034 C BRANCH 31 33 ATOM 33 N LIG 1 -10.253 2.739 -3.314 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -11.038 2.143 -3.589 0.00 0.00 +0.122 HD ATOM 35 C LIG 1 -9.067 2.290 -4.038 0.00 0.00 +0.101 C ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 20 27 ENDBRANCH 15 20 ENDBRANCH 11 13 ENDBRANCH 8 9 BRANCH 8 36 ATOM 36 C LIG 1 -4.706 0.215 -1.002 0.00 0.00 +0.078 C BRANCH 36 37 ATOM 37 C LIG 1 -5.220 1.655 -1.123 0.00 0.00 -0.038 A ATOM 38 C LIG 1 -4.976 2.346 -2.328 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -5.419 3.657 -2.514 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.119 4.304 -1.503 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.375 3.639 -0.306 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.934 2.325 -0.121 0.00 0.00 +0.004 A ENDBRANCH 36 37 BRANCH 36 43 ATOM 43 C LIG 1 -5.492 -0.783 -1.865 0.00 0.00 -0.038 A ATOM 44 C LIG 1 -6.876 -0.660 -2.071 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -7.579 -1.604 -2.820 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.910 -2.699 -3.364 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -5.539 -2.843 -3.165 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -4.834 -1.893 -2.422 0.00 0.00 +0.004 A ENDBRANCH 36 43 ENDBRANCH 8 36 ENDBRANCH 6 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 49 ATOM 49 C LIG 1 1.717 0.917 2.592 0.00 0.00 +0.019 C BRANCH 49 50 ATOM 50 C LIG 1 2.184 -0.523 2.814 0.00 0.00 +0.104 C BRANCH 50 52 ATOM 51 C LIG 1 4.357 -0.623 1.621 0.00 0.00 +0.234 C ATOM 52 N LIG 1 3.036 -0.997 1.744 0.00 0.00 -0.314 N ATOM 53 H LIG 1 2.601 -1.508 0.988 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 4.898 0.175 2.384 0.00 0.00 -0.274 OA BRANCH 51 55 ATOM 55 C LIG 1 5.108 -1.279 0.440 0.00 0.00 +0.171 C BRANCH 55 57 ATOM 56 C LIG 1 7.101 -2.607 1.133 0.00 0.00 +0.234 C ATOM 57 N LIG 1 6.512 -1.391 0.864 0.00 0.00 -0.302 N ATOM 58 H LIG 1 6.942 -0.566 1.284 0.00 0.00 +0.150 HD ATOM 59 O LIG 1 6.483 -3.664 1.029 0.00 0.00 -0.274 OA BRANCH 56 62 ATOM 60 C LIG 1 9.477 -0.315 0.983 0.00 0.00 +0.237 C ATOM 61 N LIG 1 9.375 -1.668 0.762 0.00 0.00 -0.288 N ATOM 62 C LIG 1 8.563 -2.529 1.632 0.00 0.00 +0.162 C ATOM 63 C LIG 1 9.265 -3.885 1.553 0.00 0.00 +0.033 C ATOM 64 C LIG 1 9.816 -3.902 0.131 0.00 0.00 +0.021 C ATOM 65 C LIG 1 10.260 -2.460 -0.076 0.00 0.00 +0.109 C ATOM 66 O LIG 1 8.815 0.229 1.873 0.00 0.00 -0.274 OA BRANCH 60 67 ATOM 67 C LIG 1 10.372 0.525 0.039 0.00 0.00 +0.162 C BRANCH 67 68 ATOM 68 C LIG 1 9.513 1.200 -1.059 0.00 0.00 +0.018 C ATOM 69 C LIG 1 8.573 2.319 -0.553 0.00 0.00 +0.006 C ATOM 70 C LIG 1 9.069 3.717 -0.903 0.00 0.00 +0.000 C ATOM 71 C LIG 1 9.231 3.908 -2.410 0.00 0.00 +0.000 C ATOM 72 C LIG 1 9.660 2.637 -3.141 0.00 0.00 +0.000 C ATOM 73 C LIG 1 10.407 1.676 -2.226 0.00 0.00 +0.006 C ENDBRANCH 67 68 BRANCH 67 75 ATOM 74 C LIG 1 12.358 1.128 1.349 0.00 0.00 +0.230 C ATOM 75 N LIG 1 11.115 1.477 0.858 0.00 0.00 -0.302 N ATOM 76 H LIG 1 10.557 2.095 1.435 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 12.958 0.114 0.987 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 C LIG 1 12.926 2.083 2.424 0.00 0.00 +0.137 C ATOM 79 C LIG 1 12.656 1.441 3.786 0.00 0.00 +0.034 C BRANCH 78 81 ATOM 80 C LIG 1 15.058 3.078 3.129 0.00 0.00 +0.101 C ATOM 81 N LIG 1 14.351 2.311 2.120 0.00 0.00 -0.309 NA ATOM 82 H LIG 1 14.802 1.402 1.982 0.00 0.00 +0.122 HD ENDBRANCH 78 81 ENDBRANCH 74 78 ENDBRANCH 67 75 ENDBRANCH 60 67 ENDBRANCH 56 62 ENDBRANCH 55 57 BRANCH 55 83 ATOM 83 C LIG 1 4.952 -0.447 -0.869 0.00 0.00 +0.078 C BRANCH 83 84 ATOM 84 C LIG 1 5.857 -0.888 -2.035 0.00 0.00 -0.038 A ATOM 85 C LIG 1 6.279 -2.216 -2.215 0.00 0.00 +0.004 A ATOM 86 C LIG 1 7.096 -2.570 -3.292 0.00 0.00 +0.000 A ATOM 87 C LIG 1 7.483 -1.611 -4.221 0.00 0.00 +0.000 A ATOM 88 C LIG 1 7.049 -0.296 -4.078 0.00 0.00 +0.000 A ATOM 89 C LIG 1 6.243 0.064 -2.994 0.00 0.00 +0.004 A ENDBRANCH 83 84 BRANCH 83 90 ATOM 90 C LIG 1 3.494 -0.368 -1.332 0.00 0.00 -0.038 A ATOM 91 C LIG 1 2.822 -1.492 -1.842 0.00 0.00 +0.004 A ATOM 92 C LIG 1 1.496 -1.398 -2.265 0.00 0.00 +0.000 A ATOM 93 C LIG 1 0.817 -0.184 -2.177 0.00 0.00 +0.000 A ATOM 94 C LIG 1 1.468 0.939 -1.669 0.00 0.00 +0.000 A ATOM 95 C LIG 1 2.798 0.849 -1.251 0.00 0.00 +0.004 A ENDBRANCH 83 90 ENDBRANCH 55 83 ENDBRANCH 51 55 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 28