REMARK Name = BDB015276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.237 1.109 1.480 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.637 0.473 2.372 0.00 0.00 +0.014 A ATOM 3 C LIG 1 1.970 0.248 2.013 0.00 0.00 +0.014 A ATOM 4 C LIG 1 2.437 0.668 0.759 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.562 1.309 -0.129 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.232 1.544 0.233 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.582 1.188 0.886 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -2.245 0.876 -0.015 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.652 1.321 1.900 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -1.869 1.558 3.082 0.00 0.00 -0.270 OA BRANCH 7 19 ATOM 11 C LIG 1 -10.445 0.930 -0.095 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -9.056 0.995 -0.055 0.00 0.00 -0.284 N ATOM 13 C LIG 1 -8.324 0.311 -1.132 0.00 0.00 +0.167 C ATOM 14 C LIG 1 -6.919 0.854 -1.400 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -6.134 1.109 -0.149 0.00 0.00 -0.039 A ATOM 16 C LIG 1 -6.807 1.444 1.027 0.00 0.00 -0.027 A ATOM 17 C LIG 1 -6.057 1.721 2.177 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -4.659 1.652 2.159 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -3.985 1.305 0.991 0.00 0.00 +0.034 A ATOM 20 C LIG 1 -4.733 1.046 -0.163 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -8.310 1.516 1.094 0.00 0.00 +0.144 C ATOM 22 O LIG 1 -11.025 0.439 -1.074 0.00 0.00 -0.274 OA BRANCH 13 23 ATOM 23 C LIG 1 -8.294 -1.204 -0.829 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -9.303 -1.893 -1.482 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -10.130 -1.333 -1.690 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -7.527 -1.720 -0.019 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -9.537 -3.323 -1.320 0.00 0.00 +0.103 C ATOM 28 C LIG 1 -8.382 -4.185 -1.811 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -8.035 -5.375 -1.143 0.00 0.00 -0.042 A ATOM 30 C LIG 1 -6.972 -6.157 -1.622 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -6.279 -5.790 -2.775 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.641 -4.636 -3.462 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.735 -5.808 0.121 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -10.112 -5.172 0.291 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -7.688 -3.844 -2.987 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -10.014 -3.663 0.099 0.00 0.00 +0.027 C ENDBRANCH 24 27 ENDBRANCH 13 23 BRANCH 11 37 ATOM 37 C LIG 1 -11.278 1.474 1.099 0.00 0.00 +0.164 C BRANCH 37 38 ATOM 38 C LIG 1 -11.956 0.343 1.946 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -10.896 -0.589 2.565 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -12.739 0.986 3.110 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -12.938 -0.524 1.133 0.00 0.00 +0.013 C ENDBRANCH 37 38 BRANCH 37 43 ATOM 42 C LIG 1 -11.990 3.717 0.325 0.00 0.00 +0.230 C ATOM 43 N LIG 1 -12.273 2.378 0.508 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -12.905 1.948 -0.154 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 -10.963 4.230 0.769 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -13.103 4.549 -0.372 0.00 0.00 +0.137 C ATOM 47 C LIG 1 -13.753 3.852 -1.565 0.00 0.00 +0.034 C BRANCH 46 49 ATOM 48 C LIG 1 -11.691 5.933 -1.853 0.00 0.00 +0.101 C ATOM 49 N LIG 1 -12.603 5.904 -0.714 0.00 0.00 -0.309 NA ATOM 50 H LIG 1 -12.084 6.239 0.102 0.00 0.00 +0.122 HD ENDBRANCH 46 49 ENDBRANCH 42 46 ENDBRANCH 37 43 ENDBRANCH 11 37 ENDBRANCH 7 19 ENDBRANCH 1 9 BRANCH 4 51 ATOM 51 C LIG 1 3.840 0.445 0.314 0.00 0.00 +0.244 C ATOM 52 N LIG 1 4.801 0.412 1.307 0.00 0.00 -0.307 N ATOM 53 H LIG 1 4.531 0.788 2.206 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 4.086 0.317 -0.878 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 6.217 0.458 0.975 0.00 0.00 +0.093 C ATOM 56 C LIG 1 7.130 0.421 2.212 0.00 0.00 +0.131 C ATOM 57 N LIG 1 8.305 -0.341 1.819 0.00 0.00 -0.287 N ATOM 58 C LIG 1 9.409 -0.408 2.638 0.00 0.00 +0.237 C ATOM 59 O LIG 1 9.438 0.189 3.720 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 8.212 -0.747 0.418 0.00 0.00 +0.164 C ATOM 61 C LIG 1 6.709 -0.747 0.159 0.00 0.00 +0.055 C BRANCH 60 62 ATOM 62 C LIG 1 8.901 0.291 -0.501 0.00 0.00 +0.234 C ATOM 63 N LIG 1 9.169 -0.161 -1.773 0.00 0.00 -0.307 N ATOM 64 H LIG 1 8.790 -1.043 -2.088 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 9.130 1.443 -0.139 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 9.680 0.742 -2.798 0.00 0.00 +0.103 C ATOM 67 C LIG 1 10.511 0.025 -3.846 0.00 0.00 -0.024 A ATOM 68 C LIG 1 10.700 0.645 -5.097 0.00 0.00 -0.042 A ATOM 69 C LIG 1 11.526 0.052 -6.061 0.00 0.00 +0.004 A ATOM 70 C LIG 1 12.173 -1.153 -5.786 0.00 0.00 +0.000 A ATOM 71 C LIG 1 12.013 -1.761 -4.544 0.00 0.00 +0.000 A ATOM 72 C LIG 1 10.053 1.982 -5.350 0.00 0.00 +0.035 C ATOM 73 C LIG 1 8.616 1.958 -4.853 0.00 0.00 +0.007 C ATOM 74 C LIG 1 11.199 -1.168 -3.575 0.00 0.00 +0.006 A ATOM 75 C LIG 1 8.492 1.542 -3.386 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 60 62 BRANCH 58 76 ATOM 76 C LIG 1 10.627 -1.261 2.190 0.00 0.00 +0.164 C BRANCH 76 77 ATOM 77 C LIG 1 10.744 -2.617 2.950 0.00 0.00 -0.011 C ATOM 78 C LIG 1 9.466 -3.453 2.740 0.00 0.00 +0.013 C ATOM 79 C LIG 1 10.977 -2.443 4.464 0.00 0.00 +0.013 C ATOM 80 C LIG 1 11.930 -3.419 2.370 0.00 0.00 +0.013 C ENDBRANCH 76 77 BRANCH 76 81 ATOM 81 N LIG 1 11.790 -0.396 2.406 0.00 0.00 -0.302 N ATOM 82 H LIG 1 11.779 0.099 3.291 0.00 0.00 +0.150 HD ATOM 83 C LIG 1 12.414 0.213 1.339 0.00 0.00 +0.230 C ATOM 84 O LIG 1 12.248 -0.181 0.181 0.00 0.00 -0.274 OA BRANCH 83 85 ATOM 85 C LIG 1 13.420 1.353 1.683 0.00 0.00 +0.137 C ATOM 86 C LIG 1 13.021 2.213 2.882 0.00 0.00 +0.034 C BRANCH 85 87 ATOM 87 N LIG 1 13.688 2.170 0.468 0.00 0.00 -0.309 NA ATOM 88 H LIG 1 13.809 1.506 -0.305 0.00 0.00 +0.122 HD ATOM 89 C LIG 1 12.583 3.057 0.107 0.00 0.00 +0.101 C ENDBRANCH 85 87 ENDBRANCH 83 85 ENDBRANCH 76 81 ENDBRANCH 58 76 ENDBRANCH 52 55 ENDBRANCH 4 51 TORSDOF 18