REMARK Name = BDB006001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.048 0.256 0.013 0.00 0.00 +0.035 A ATOM 2 C LIG 1 0.624 1.368 0.745 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.739 1.624 0.925 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.707 0.760 0.396 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -1.283 -0.350 -0.331 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.084 -0.591 -0.531 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 6.773 -2.099 -1.040 0.00 0.00 +0.176 C ATOM 8 C LIG 1 7.583 -1.611 -2.272 0.00 0.00 +0.238 C ATOM 9 O LIG 1 8.505 -2.289 -2.732 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 7.346 -0.302 -2.716 0.00 0.00 -0.285 N ATOM 11 C LIG 1 6.068 -0.172 -3.433 0.00 0.00 +0.078 C ATOM 12 C LIG 1 6.418 0.344 -4.845 0.00 0.00 +0.025 C ATOM 13 C LIG 1 7.912 0.070 -4.982 0.00 0.00 +0.034 C ATOM 14 C LIG 1 5.086 0.734 -2.693 0.00 0.00 +0.041 C ATOM 15 C LIG 1 5.030 0.480 -1.186 0.00 0.00 +0.111 C ATOM 16 N LIG 1 4.489 -0.825 -0.793 0.00 0.00 -0.283 N ATOM 17 C LIG 1 3.096 -1.015 -0.640 0.00 0.00 +0.307 C ATOM 18 N LIG 1 2.435 0.083 -0.140 0.00 0.00 -0.269 N ATOM 19 H LIG 1 3.006 0.715 0.400 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 2.565 -2.083 -0.926 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 8.373 0.332 -3.562 0.00 0.00 +0.162 C ATOM 22 C LIG 1 5.231 -2.067 -1.127 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 7.372 -2.256 1.351 0.00 0.00 +0.230 C ATOM 24 N LIG 1 7.302 -1.509 0.194 0.00 0.00 -0.301 N ATOM 25 H LIG 1 7.334 -0.505 0.267 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 7.151 -3.467 1.375 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 7.787 -1.454 2.608 0.00 0.00 +0.137 C ATOM 28 C LIG 1 9.311 -1.404 2.668 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 7.564 -1.567 5.058 0.00 0.00 +0.101 C ATOM 30 N LIG 1 7.130 -2.072 3.771 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 7.267 -3.088 3.727 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 9.884 0.157 -3.311 0.00 0.00 +0.234 C ATOM 33 N LIG 1 10.222 0.037 -1.983 0.00 0.00 -0.303 N ATOM 34 H LIG 1 9.493 -0.019 -1.290 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 10.716 0.303 -4.206 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 11.593 0.112 -1.516 0.00 0.00 +0.134 C BRANCH 36 37 ATOM 37 C LIG 1 11.803 1.532 -0.986 0.00 0.00 -0.023 A ATOM 38 C LIG 1 12.590 2.436 -1.717 0.00 0.00 +0.006 A ATOM 39 C LIG 1 12.783 3.737 -1.258 0.00 0.00 +0.000 A ATOM 40 C LIG 1 12.189 4.158 -0.066 0.00 0.00 +0.000 A ATOM 41 C LIG 1 11.391 3.279 0.662 0.00 0.00 +0.000 A ATOM 42 C LIG 1 11.191 1.977 0.203 0.00 0.00 +0.006 A ENDBRANCH 36 37 BRANCH 36 43 ATOM 43 C LIG 1 11.928 -1.012 -0.529 0.00 0.00 -0.023 A ATOM 44 C LIG 1 12.954 -0.863 0.425 0.00 0.00 +0.006 A ATOM 45 C LIG 1 13.279 -1.896 1.309 0.00 0.00 +0.000 A ATOM 46 C LIG 1 12.596 -3.108 1.239 0.00 0.00 +0.000 A ATOM 47 C LIG 1 11.613 -3.293 0.274 0.00 0.00 +0.000 A ATOM 48 C LIG 1 11.293 -2.261 -0.613 0.00 0.00 +0.006 A ENDBRANCH 36 43 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 49 ATOM 49 N LIG 1 -3.059 1.075 0.653 0.00 0.00 -0.269 N ATOM 50 H LIG 1 -3.197 1.877 1.241 0.00 0.00 +0.156 HD ATOM 51 C LIG 1 -4.181 0.450 0.153 0.00 0.00 +0.307 C ATOM 52 N LIG 1 -5.405 0.929 0.661 0.00 0.00 -0.283 N ATOM 53 C LIG 1 -6.589 0.117 0.355 0.00 0.00 +0.141 C ATOM 54 C LIG 1 -7.011 -0.759 1.545 0.00 0.00 +0.176 C ATOM 55 C LIG 1 -8.465 -0.444 1.876 0.00 0.00 +0.238 C ATOM 56 O LIG 1 -9.361 -1.260 1.629 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -8.749 0.801 2.419 0.00 0.00 -0.285 N ATOM 58 C LIG 1 -7.803 1.776 2.992 0.00 0.00 +0.078 C ATOM 59 C LIG 1 -8.730 2.794 3.688 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -9.985 2.012 4.036 0.00 0.00 +0.034 C ATOM 61 C LIG 1 -6.909 2.534 1.990 0.00 0.00 +0.041 C ATOM 62 C LIG 1 -10.135 1.037 2.879 0.00 0.00 +0.162 C ATOM 63 C LIG 1 -5.519 1.946 1.708 0.00 0.00 +0.111 C ATOM 64 O LIG 1 -4.155 -0.453 -0.679 0.00 0.00 -0.252 OA BRANCH 54 65 ATOM 65 N LIG 1 -6.917 -2.178 1.233 0.00 0.00 -0.301 N ATOM 66 H LIG 1 -7.736 -2.619 0.824 0.00 0.00 +0.150 HD ATOM 67 C LIG 1 -5.808 -2.929 1.551 0.00 0.00 +0.230 C ATOM 68 O LIG 1 -4.851 -2.473 2.177 0.00 0.00 -0.274 OA BRANCH 67 69 ATOM 69 C LIG 1 -5.905 -4.398 1.092 0.00 0.00 +0.137 C ATOM 70 C LIG 1 -6.400 -5.247 2.262 0.00 0.00 +0.034 C BRANCH 69 71 ATOM 71 N LIG 1 -4.606 -4.913 0.623 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 -3.910 -4.723 1.352 0.00 0.00 +0.122 HD ATOM 73 C LIG 1 -4.166 -4.240 -0.598 0.00 0.00 +0.101 C ENDBRANCH 69 71 ENDBRANCH 67 69 ENDBRANCH 54 65 BRANCH 62 74 ATOM 74 C LIG 1 -11.034 1.581 1.741 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -10.320 2.093 0.680 0.00 0.00 -0.303 N ATOM 76 H LIG 1 -9.357 1.803 0.696 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 -12.255 1.609 1.844 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C LIG 1 -10.822 2.309 -0.669 0.00 0.00 +0.134 C BRANCH 78 79 ATOM 79 C LIG 1 -10.737 1.033 -1.503 0.00 0.00 -0.023 A ATOM 80 C LIG 1 -10.071 1.058 -2.740 0.00 0.00 +0.006 A ATOM 81 C LIG 1 -9.922 -0.106 -3.495 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -10.448 -1.310 -3.042 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -11.129 -1.351 -1.830 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -11.272 -0.192 -1.067 0.00 0.00 +0.006 A ENDBRANCH 78 79 BRANCH 78 85 ATOM 85 C LIG 1 -12.076 3.155 -0.792 0.00 0.00 -0.023 A ATOM 86 C LIG 1 -13.357 2.589 -0.906 0.00 0.00 +0.006 A ATOM 87 C LIG 1 -14.487 3.401 -1.032 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -14.359 4.791 -1.041 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -13.101 5.370 -0.923 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -11.969 4.560 -0.793 0.00 0.00 +0.006 A ENDBRANCH 78 85 ENDBRANCH 75 78 ENDBRANCH 62 74 ENDBRANCH 4 49 TORSDOF 16