REMARK Name = BDB006041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.467 1.554 1.667 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.801 1.017 0.974 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 1.784 0.370 1.952 0.00 0.00 +0.106 C BRANCH 3 15 ATOM 4 C LIG 1 6.842 0.229 0.539 0.00 0.00 +0.176 C ATOM 5 C LIG 1 8.058 -0.641 0.154 0.00 0.00 +0.238 C ATOM 6 O LIG 1 8.568 -0.550 -0.973 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 8.477 -1.618 1.029 0.00 0.00 -0.285 N ATOM 8 C LIG 1 8.248 -1.712 2.475 0.00 0.00 +0.078 C ATOM 9 C LIG 1 9.039 -2.969 2.912 0.00 0.00 +0.025 C ATOM 10 C LIG 1 9.440 -3.672 1.618 0.00 0.00 +0.034 C ATOM 11 C LIG 1 6.795 -1.757 2.970 0.00 0.00 +0.041 C ATOM 12 C LIG 1 5.782 -2.331 1.988 0.00 0.00 +0.111 C ATOM 13 N LIG 1 4.978 -1.297 1.330 0.00 0.00 -0.283 N ATOM 14 C LIG 1 3.924 -0.759 2.063 0.00 0.00 +0.302 C ATOM 15 N LIG 1 2.991 -0.102 1.289 0.00 0.00 -0.299 N ATOM 16 H LIG 1 2.829 -0.628 0.445 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 3.793 -0.930 3.271 0.00 0.00 -0.253 OA ATOM 18 C LIG 1 9.533 -2.532 0.609 0.00 0.00 +0.162 C ATOM 19 C LIG 1 5.575 -0.590 0.182 0.00 0.00 +0.141 C BRANCH 4 21 ATOM 20 C LIG 1 7.549 2.574 0.277 0.00 0.00 +0.230 C ATOM 21 N LIG 1 6.938 1.457 -0.267 0.00 0.00 -0.301 N ATOM 22 H LIG 1 7.075 1.310 -1.263 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 7.782 2.679 1.482 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 7.872 3.709 -0.724 0.00 0.00 +0.137 C ATOM 25 C LIG 1 8.883 3.248 -1.766 0.00 0.00 +0.034 C BRANCH 24 27 ATOM 26 C LIG 1 7.653 6.056 -0.144 0.00 0.00 +0.101 C ATOM 27 N LIG 1 8.458 4.855 0.003 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 8.493 4.594 0.998 0.00 0.00 +0.122 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 4 21 BRANCH 18 29 ATOM 29 C LIG 1 10.938 -1.890 0.665 0.00 0.00 +0.234 C ATOM 30 N LIG 1 11.698 -2.101 -0.470 0.00 0.00 -0.310 N ATOM 31 H LIG 1 11.210 -2.320 -1.328 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 11.358 -1.278 1.648 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 13.090 -1.653 -0.553 0.00 0.00 +0.080 C ATOM 34 C LIG 1 13.563 -1.518 -2.014 0.00 0.00 +0.039 C ATOM 35 C LIG 1 13.813 -2.980 -2.416 0.00 0.00 +0.010 C ATOM 36 C LIG 1 14.299 -3.687 -1.149 0.00 0.00 +0.002 C ATOM 37 C LIG 1 14.027 -2.727 0.013 0.00 0.00 +0.023 C BRANCH 34 38 ATOM 38 C LIG 1 14.729 -0.552 -2.151 0.00 0.00 -0.043 A ATOM 39 C LIG 1 14.467 0.822 -2.036 0.00 0.00 +0.004 A ATOM 40 C LIG 1 15.489 1.766 -2.163 0.00 0.00 +0.000 A ATOM 41 C LIG 1 16.792 1.356 -2.424 0.00 0.00 +0.000 A ATOM 42 C LIG 1 17.073 -0.002 -2.533 0.00 0.00 +0.000 A ATOM 43 C LIG 1 16.052 -0.948 -2.406 0.00 0.00 +0.004 A ENDBRANCH 34 38 ENDBRANCH 30 33 ENDBRANCH 18 29 ENDBRANCH 3 15 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 44 ATOM 44 C LIG 1 -1.375 0.451 2.219 0.00 0.00 +0.002 C BRANCH 44 45 ATOM 45 C LIG 1 -2.559 0.958 3.049 0.00 0.00 +0.019 C BRANCH 45 46 ATOM 46 C LIG 1 -3.559 1.834 2.302 0.00 0.00 +0.106 C BRANCH 46 47 ATOM 47 N LIG 1 -4.205 1.134 1.215 0.00 0.00 -0.299 N ATOM 48 H LIG 1 -4.516 0.193 1.418 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -4.998 1.817 0.328 0.00 0.00 +0.302 C ATOM 50 N LIG 1 -5.564 1.031 -0.680 0.00 0.00 -0.283 N ATOM 51 C LIG 1 -6.428 1.757 -1.620 0.00 0.00 +0.141 C ATOM 52 C LIG 1 -7.236 0.965 -2.661 0.00 0.00 +0.176 C ATOM 53 C LIG 1 -8.447 0.289 -2.009 0.00 0.00 +0.238 C ATOM 54 O LIG 1 -9.575 0.777 -2.130 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -8.248 -0.863 -1.271 0.00 0.00 -0.285 N ATOM 56 C LIG 1 -7.116 -1.778 -1.413 0.00 0.00 +0.078 C ATOM 57 C LIG 1 -7.709 -3.154 -1.065 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -8.882 -2.840 -0.148 0.00 0.00 +0.034 C ATOM 59 C LIG 1 -5.944 -1.424 -0.491 0.00 0.00 +0.041 C ATOM 60 C LIG 1 -9.427 -1.543 -0.734 0.00 0.00 +0.162 C ATOM 61 C LIG 1 -5.061 -0.299 -1.027 0.00 0.00 +0.111 C ATOM 62 O LIG 1 -5.161 3.032 0.397 0.00 0.00 -0.253 OA BRANCH 52 63 ATOM 63 N LIG 1 -7.766 1.878 -3.686 0.00 0.00 -0.301 N ATOM 64 H LIG 1 -8.501 2.488 -3.353 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 -7.876 1.489 -5.004 0.00 0.00 +0.230 C ATOM 66 O LIG 1 -7.423 0.415 -5.400 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 -8.572 2.499 -5.952 0.00 0.00 +0.137 C ATOM 68 C LIG 1 -8.214 3.958 -5.670 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 -10.021 2.246 -6.091 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 -10.380 2.816 -6.864 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 -10.829 2.502 -4.914 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 52 63 BRANCH 60 72 ATOM 72 C LIG 1 -10.206 -0.772 0.351 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -11.536 -1.142 0.415 0.00 0.00 -0.310 N ATOM 74 H LIG 1 -11.919 -1.708 -0.335 0.00 0.00 +0.149 HD ATOM 75 O LIG 1 -9.702 0.054 1.106 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 -12.479 -0.560 1.370 0.00 0.00 +0.080 C ATOM 77 C LIG 1 -12.670 -1.477 2.597 0.00 0.00 +0.039 C ATOM 78 C LIG 1 -13.606 -2.566 2.043 0.00 0.00 +0.010 C ATOM 79 C LIG 1 -14.496 -1.876 1.006 0.00 0.00 +0.002 C ATOM 80 C LIG 1 -13.877 -0.504 0.747 0.00 0.00 +0.023 C BRANCH 77 81 ATOM 81 C LIG 1 -13.165 -0.716 3.817 0.00 0.00 -0.043 A ATOM 82 C LIG 1 -12.259 0.121 4.492 0.00 0.00 +0.004 A ATOM 83 C LIG 1 -12.634 0.824 5.643 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -13.929 0.691 6.153 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -14.843 -0.124 5.492 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -14.469 -0.820 4.333 0.00 0.00 +0.004 A ENDBRANCH 77 81 ENDBRANCH 73 76 ENDBRANCH 60 72 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 19