REMARK Name = BDB015280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.154 3.416 2.954 0.00 0.00 +0.044 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.179 2.465 2.394 0.00 0.00 -0.047 A ATOM 3 C LIG 1 2.059 2.875 1.386 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.994 1.982 0.853 0.00 0.00 +0.013 A ATOM 5 C LIG 1 3.062 0.670 1.329 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.163 0.251 2.312 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.233 1.144 2.846 0.00 0.00 +0.004 A BRANCH 5 8 ATOM 8 C LIG 1 4.046 -0.326 0.802 0.00 0.00 +0.244 C ATOM 9 N LIG 1 5.111 0.166 0.070 0.00 0.00 -0.307 N ATOM 10 H LIG 1 5.362 1.142 0.188 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 3.903 -1.524 1.019 0.00 0.00 -0.270 OA BRANCH 9 12 ATOM 12 C LIG 1 6.143 -0.734 -0.403 0.00 0.00 +0.093 C ATOM 13 C LIG 1 7.197 -1.067 0.653 0.00 0.00 +0.131 C ATOM 14 N LIG 1 8.367 -1.442 -0.130 0.00 0.00 -0.287 N ATOM 15 C LIG 1 9.231 -2.406 0.344 0.00 0.00 +0.237 C ATOM 16 O LIG 1 9.230 -2.720 1.542 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 8.321 -0.838 -1.476 0.00 0.00 +0.164 C ATOM 18 C LIG 1 6.961 -0.126 -1.538 0.00 0.00 +0.055 C BRANCH 17 19 ATOM 19 C LIG 1 9.411 0.224 -1.730 0.00 0.00 +0.234 C ATOM 20 N LIG 1 9.812 0.909 -0.609 0.00 0.00 -0.307 N ATOM 21 H LIG 1 9.674 0.456 0.291 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 9.739 0.540 -2.871 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 10.665 2.088 -0.670 0.00 0.00 +0.103 C ATOM 24 C LIG 1 10.421 2.934 0.565 0.00 0.00 -0.024 A ATOM 25 C LIG 1 11.368 3.008 1.605 0.00 0.00 -0.042 A ATOM 26 C LIG 1 11.083 3.789 2.741 0.00 0.00 +0.004 A ATOM 27 C LIG 1 9.874 4.473 2.860 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.931 4.392 1.835 0.00 0.00 +0.000 A ATOM 29 C LIG 1 12.723 2.331 1.502 0.00 0.00 +0.035 C ATOM 30 C LIG 1 12.749 1.224 0.451 0.00 0.00 +0.007 C ATOM 31 C LIG 1 9.205 3.627 0.698 0.00 0.00 +0.006 A ATOM 32 C LIG 1 12.144 1.718 -0.859 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 17 19 BRANCH 15 33 ATOM 33 C LIG 1 10.178 -3.147 -0.638 0.00 0.00 +0.164 C BRANCH 33 34 ATOM 34 N LIG 1 11.408 -3.399 0.134 0.00 0.00 -0.302 N ATOM 35 H LIG 1 11.261 -3.831 1.043 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 12.543 -2.632 -0.019 0.00 0.00 +0.230 C ATOM 37 O LIG 1 12.659 -1.788 -0.904 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 13.653 -2.949 1.015 0.00 0.00 +0.137 C ATOM 39 C LIG 1 13.295 -2.323 2.362 0.00 0.00 +0.034 C BRANCH 38 40 ATOM 40 N LIG 1 14.956 -2.409 0.572 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 14.781 -1.481 0.183 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 15.553 -3.238 -0.468 0.00 0.00 +0.101 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 C LIG 1 9.587 -4.497 -1.187 0.00 0.00 -0.011 C ATOM 44 C LIG 1 8.315 -4.271 -2.027 0.00 0.00 +0.013 C ATOM 45 C LIG 1 9.253 -5.493 -0.059 0.00 0.00 +0.013 C ATOM 46 C LIG 1 10.628 -5.170 -2.105 0.00 0.00 +0.013 C ENDBRANCH 33 43 ENDBRANCH 15 33 ENDBRANCH 9 12 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 -1.052 3.608 2.034 0.00 0.00 +0.101 C BRANCH 47 50 ATOM 48 N LIG 1 -2.886 2.471 0.960 0.00 0.00 -0.285 N ATOM 49 H LIG 1 -2.885 3.336 0.433 0.00 0.00 +0.155 HD ATOM 50 C LIG 1 -1.993 2.405 2.025 0.00 0.00 +0.218 C ATOM 51 O LIG 1 -1.951 1.540 2.890 0.00 0.00 -0.275 OA BRANCH 48 59 ATOM 52 C LIG 1 -8.666 1.009 -3.257 0.00 0.00 +0.237 C ATOM 53 N LIG 1 -7.862 0.589 -2.195 0.00 0.00 -0.284 N ATOM 54 C LIG 1 -8.343 -0.315 -1.117 0.00 0.00 +0.167 C ATOM 55 C LIG 1 -7.158 -1.064 -0.478 0.00 0.00 +0.067 C ATOM 56 C LIG 1 -6.021 -0.157 -0.094 0.00 0.00 -0.040 A ATOM 57 C LIG 1 -5.865 1.070 -0.742 0.00 0.00 -0.025 A ATOM 58 C LIG 1 -4.796 1.902 -0.367 0.00 0.00 +0.028 A ATOM 59 C LIG 1 -3.891 1.536 0.635 0.00 0.00 +0.034 A ATOM 60 C LIG 1 -4.038 0.295 1.243 0.00 0.00 +0.023 A ATOM 61 C LIG 1 -5.092 -0.550 0.878 0.00 0.00 +0.006 A ATOM 62 C LIG 1 -6.849 1.567 -1.775 0.00 0.00 +0.144 C ATOM 63 O LIG 1 -8.457 2.102 -3.806 0.00 0.00 -0.274 OA BRANCH 54 64 ATOM 64 C LIG 1 -9.180 0.478 -0.071 0.00 0.00 +0.234 C ATOM 65 N LIG 1 -9.719 -0.266 0.963 0.00 0.00 -0.307 N ATOM 66 H LIG 1 -9.593 -1.264 1.023 0.00 0.00 +0.149 HD ATOM 67 O LIG 1 -9.384 1.687 -0.172 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C LIG 1 -10.602 0.376 1.935 0.00 0.00 +0.103 C ATOM 69 C LIG 1 -11.557 -0.646 2.538 0.00 0.00 -0.024 A ATOM 70 C LIG 1 -11.630 -0.873 3.926 0.00 0.00 -0.042 A ATOM 71 C LIG 1 -12.569 -1.785 4.434 0.00 0.00 +0.004 A ATOM 72 C LIG 1 -13.413 -2.483 3.579 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -13.335 -2.277 2.204 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -10.752 -0.105 4.875 0.00 0.00 +0.035 C ATOM 75 C LIG 1 -9.454 0.337 4.211 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -12.416 -1.368 1.688 0.00 0.00 +0.006 A ATOM 77 C LIG 1 -9.781 1.163 2.974 0.00 0.00 +0.027 C ENDBRANCH 65 68 ENDBRANCH 54 64 BRANCH 52 78 ATOM 78 C LIG 1 -9.873 0.149 -3.721 0.00 0.00 +0.164 C BRANCH 78 79 ATOM 79 C LIG 1 -9.804 -0.274 -5.224 0.00 0.00 -0.011 C ATOM 80 C LIG 1 -8.557 -1.159 -5.459 0.00 0.00 +0.013 C ATOM 81 C LIG 1 -11.053 -1.120 -5.562 0.00 0.00 +0.013 C ATOM 82 C LIG 1 -9.761 0.899 -6.217 0.00 0.00 +0.013 C ENDBRANCH 78 79 BRANCH 78 84 ATOM 83 C LIG 1 -11.883 0.685 -2.368 0.00 0.00 +0.230 C ATOM 84 N LIG 1 -11.049 0.977 -3.426 0.00 0.00 -0.302 N ATOM 85 H LIG 1 -10.969 1.940 -3.722 0.00 0.00 +0.150 HD ATOM 86 O LIG 1 -11.815 -0.395 -1.784 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 C LIG 1 -12.966 1.754 -2.054 0.00 0.00 +0.137 C ATOM 88 C LIG 1 -12.358 3.132 -1.779 0.00 0.00 +0.034 C BRANCH 87 90 ATOM 89 C LIG 1 -15.105 1.782 -0.899 0.00 0.00 +0.101 C ATOM 90 N LIG 1 -13.735 1.312 -0.873 0.00 0.00 -0.309 NA ATOM 91 H LIG 1 -13.711 0.291 -0.852 0.00 0.00 +0.122 HD ENDBRANCH 87 90 ENDBRANCH 83 87 ENDBRANCH 78 84 ENDBRANCH 52 78 ENDBRANCH 48 59 ENDBRANCH 47 50 ENDBRANCH 1 47 TORSDOF 20