REMARK Name = BDB055128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.831 -0.493 4.252 0.00 0.00 -0.088 C ATOM 2 C LIG 1 0.284 -0.051 4.306 0.00 0.00 -0.015 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 1.666 0.608 4.492 0.00 0.00 -0.015 C ATOM 4 C LIG 1 2.698 1.175 4.723 0.00 0.00 -0.088 C BRANCH 4 5 ATOM 5 C LIG 1 3.912 1.922 5.080 0.00 0.00 +0.090 C BRANCH 5 6 ATOM 6 C LIG 1 5.201 1.206 4.664 0.00 0.00 +0.022 C BRANCH 6 7 ATOM 7 C LIG 1 5.417 1.203 3.149 0.00 0.00 +0.097 C BRANCH 7 8 ATOM 8 C LIG 1 5.550 -0.189 2.551 0.00 0.00 +0.213 C ATOM 9 N LIG 1 5.857 -0.164 1.209 0.00 0.00 -0.315 N ATOM 10 H LIG 1 6.184 0.709 0.788 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 5.379 -1.229 3.177 0.00 0.00 -0.276 OA BRANCH 9 12 ATOM 12 C LIG 1 5.986 -1.371 0.424 0.00 0.00 +0.110 C BRANCH 12 13 ATOM 13 C LIG 1 7.380 -2.030 0.523 0.00 0.00 +0.035 C ATOM 14 C LIG 1 8.517 -1.068 0.134 0.00 0.00 +0.164 C ATOM 15 C LIG 1 9.918 -1.722 0.135 0.00 0.00 +0.237 C ATOM 16 O LIG 1 10.716 -1.588 1.068 0.00 0.00 -0.274 OA ATOM 17 N LIG 1 10.257 -2.389 -1.037 0.00 0.00 -0.285 N ATOM 18 C LIG 1 9.515 -3.564 -1.476 0.00 0.00 +0.077 C ATOM 19 C LIG 1 10.200 -3.889 -2.798 0.00 0.00 +0.025 C ATOM 20 C LIG 1 11.677 -3.696 -2.453 0.00 0.00 +0.034 C ATOM 21 C LIG 1 7.998 -3.466 -1.583 0.00 0.00 +0.023 C ATOM 22 C LIG 1 11.683 -2.623 -1.347 0.00 0.00 +0.162 C ATOM 23 C LIG 1 7.341 -3.392 -0.205 0.00 0.00 +0.009 C BRANCH 22 24 ATOM 24 C LIG 1 12.431 -1.326 -1.740 0.00 0.00 +0.234 C ATOM 25 N LIG 1 12.568 -0.445 -0.684 0.00 0.00 -0.303 N ATOM 26 H LIG 1 12.335 -0.817 0.230 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 12.880 -1.117 -2.865 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 13.528 0.646 -0.709 0.00 0.00 +0.134 C BRANCH 28 29 ATOM 29 C LIG 1 14.842 0.145 -0.115 0.00 0.00 -0.023 A ATOM 30 C LIG 1 15.007 -0.021 1.271 0.00 0.00 +0.006 A ATOM 31 C LIG 1 16.195 -0.542 1.792 0.00 0.00 +0.000 A ATOM 32 C LIG 1 17.231 -0.908 0.935 0.00 0.00 +0.000 A ATOM 33 C LIG 1 17.081 -0.755 -0.444 0.00 0.00 +0.000 A ATOM 34 C LIG 1 15.892 -0.240 -0.966 0.00 0.00 +0.006 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 12.998 1.917 -0.049 0.00 0.00 -0.023 A ATOM 36 C LIG 1 13.575 3.154 -0.395 0.00 0.00 +0.006 A ATOM 37 C LIG 1 13.106 4.344 0.164 0.00 0.00 +0.000 A ATOM 38 C LIG 1 12.060 4.322 1.079 0.00 0.00 +0.000 A ATOM 39 C LIG 1 11.486 3.108 1.444 0.00 0.00 +0.000 A ATOM 40 C LIG 1 11.953 1.914 0.890 0.00 0.00 +0.006 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 22 24 BRANCH 14 41 ATOM 41 N LIG 1 8.336 -0.433 -1.181 0.00 0.00 -0.302 N ATOM 42 H LIG 1 8.885 -0.834 -1.934 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 7.895 0.863 -1.333 0.00 0.00 +0.231 C ATOM 44 O LIG 1 7.423 1.506 -0.391 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 7.916 1.407 -2.793 0.00 0.00 +0.140 C BRANCH 45 46 ATOM 46 N LIG 1 7.499 2.825 -2.783 0.00 0.00 -0.309 NA ATOM 47 H LIG 1 6.958 2.998 -1.932 0.00 0.00 +0.122 HD ATOM 48 C LIG 1 6.714 3.184 -3.954 0.00 0.00 +0.101 C ENDBRANCH 45 46 BRANCH 45 49 ATOM 49 C LIG 1 9.283 1.258 -3.482 0.00 0.00 +0.025 C ATOM 50 C LIG 1 10.415 2.016 -2.794 0.00 0.00 +0.006 C ENDBRANCH 45 49 ENDBRANCH 43 45 ENDBRANCH 14 41 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 51 ATOM 51 C LIG 1 -2.219 -0.975 4.314 0.00 0.00 +0.090 C BRANCH 51 52 ATOM 52 C LIG 1 -3.207 0.149 3.980 0.00 0.00 +0.022 C BRANCH 52 53 ATOM 53 C LIG 1 -3.474 0.260 2.476 0.00 0.00 +0.097 C BRANCH 53 56 ATOM 54 N LIG 1 -4.414 -0.999 0.630 0.00 0.00 -0.315 N ATOM 55 H LIG 1 -3.754 -0.477 0.070 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 -4.448 -0.801 1.992 0.00 0.00 +0.213 C ATOM 57 O LIG 1 -5.223 -1.388 2.734 0.00 0.00 -0.276 OA BRANCH 54 58 ATOM 58 C LIG 1 -5.422 -1.800 -0.061 0.00 0.00 +0.110 C BRANCH 58 60 ATOM 59 C LIG 1 -7.840 -0.970 0.209 0.00 0.00 +0.164 C ATOM 60 C LIG 1 -6.538 -0.882 -0.610 0.00 0.00 +0.035 C ATOM 61 C LIG 1 -6.743 -1.101 -2.119 0.00 0.00 +0.009 C ATOM 62 C LIG 1 -7.874 -0.280 -2.745 0.00 0.00 +0.023 C ATOM 63 C LIG 1 -8.057 1.097 -2.111 0.00 0.00 +0.077 C ATOM 64 C LIG 1 -8.906 2.012 -3.008 0.00 0.00 +0.025 C ATOM 65 C LIG 1 -9.500 3.016 -2.027 0.00 0.00 +0.034 C ATOM 66 C LIG 1 -9.799 2.153 -0.805 0.00 0.00 +0.162 C ATOM 67 N LIG 1 -8.770 1.116 -0.827 0.00 0.00 -0.285 N ATOM 68 C LIG 1 -8.543 0.394 0.328 0.00 0.00 +0.237 C ATOM 69 O LIG 1 -9.062 0.740 1.394 0.00 0.00 -0.274 OA BRANCH 59 71 ATOM 70 C LIG 1 -8.841 -3.227 -0.222 0.00 0.00 +0.231 C ATOM 71 N LIG 1 -8.880 -1.863 -0.318 0.00 0.00 -0.302 N ATOM 72 H LIG 1 -9.768 -1.415 -0.549 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 -7.848 -3.826 0.196 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 C LIG 1 -10.115 -4.011 -0.654 0.00 0.00 +0.140 C BRANCH 74 75 ATOM 75 N LIG 1 -10.460 -4.992 0.410 0.00 0.00 -0.309 NA ATOM 76 H LIG 1 -9.586 -5.476 0.648 0.00 0.00 +0.122 HD ATOM 77 C LIG 1 -10.963 -4.373 1.633 0.00 0.00 +0.101 C ENDBRANCH 74 75 BRANCH 74 79 ATOM 78 C LIG 1 -12.477 -3.998 -1.647 0.00 0.00 +0.006 C ATOM 79 C LIG 1 -11.307 -3.167 -1.135 0.00 0.00 +0.025 C ENDBRANCH 74 79 ENDBRANCH 70 74 ENDBRANCH 59 71 BRANCH 66 80 ATOM 80 C LIG 1 -11.192 1.484 -0.921 0.00 0.00 +0.234 C ATOM 81 N LIG 1 -12.238 2.335 -0.628 0.00 0.00 -0.303 N ATOM 82 H LIG 1 -12.030 3.092 0.007 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 -11.342 0.323 -1.299 0.00 0.00 -0.274 OA BRANCH 81 84 ATOM 84 C LIG 1 -13.608 1.842 -0.576 0.00 0.00 +0.134 C BRANCH 84 85 ATOM 85 C LIG 1 -14.624 2.858 -1.100 0.00 0.00 -0.023 A ATOM 86 C LIG 1 -15.921 2.406 -1.421 0.00 0.00 +0.006 A ATOM 87 C LIG 1 -16.895 3.290 -1.890 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -16.590 4.639 -2.053 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -15.316 5.105 -1.737 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -14.339 4.225 -1.267 0.00 0.00 +0.006 A ENDBRANCH 84 85 BRANCH 84 91 ATOM 91 C LIG 1 -13.900 1.359 0.842 0.00 0.00 -0.023 A ATOM 92 C LIG 1 -13.726 0.002 1.161 0.00 0.00 +0.006 A ATOM 93 C LIG 1 -13.935 -0.458 2.462 0.00 0.00 +0.000 A ATOM 94 C LIG 1 -14.310 0.434 3.465 0.00 0.00 +0.000 A ATOM 95 C LIG 1 -14.476 1.785 3.168 0.00 0.00 +0.000 A ATOM 96 C LIG 1 -14.264 2.248 1.868 0.00 0.00 +0.006 A ENDBRANCH 84 91 ENDBRANCH 81 84 ENDBRANCH 66 80 ENDBRANCH 58 60 ENDBRANCH 54 58 ENDBRANCH 53 56 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 29