REMARK Name = BDB015297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.528 -0.217 1.257 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -0.456 1.101 1.733 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.715 1.581 2.325 0.00 0.00 +0.015 A ATOM 4 C LIG 1 1.834 0.753 2.429 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.775 -0.560 1.956 0.00 0.00 +0.015 A ATOM 6 C LIG 1 0.596 -1.041 1.377 0.00 0.00 +0.024 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.067 -1.904 0.231 0.00 0.00 +0.248 C ATOM 8 N LIG 1 -1.761 -0.638 0.706 0.00 0.00 -0.282 N ATOM 9 H LIG 1 -2.479 0.074 0.641 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -1.293 -2.850 0.122 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 -8.455 0.645 -0.640 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -8.011 -0.650 -0.427 0.00 0.00 -0.284 N ATOM 13 C LIG 1 -8.388 -1.662 -1.443 0.00 0.00 +0.167 C ATOM 14 C LIG 1 -7.522 -2.944 -1.433 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -6.092 -2.653 -1.057 0.00 0.00 -0.040 A ATOM 16 C LIG 1 -5.865 -1.722 -0.023 0.00 0.00 -0.026 A ATOM 17 C LIG 1 -4.556 -1.455 0.400 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -3.480 -2.117 -0.202 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -3.719 -3.062 -1.213 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -5.020 -3.328 -1.644 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -7.075 -1.075 0.612 0.00 0.00 +0.144 C ATOM 22 O LIG 1 -9.106 0.927 -1.661 0.00 0.00 -0.274 OA BRANCH 13 23 ATOM 23 C LIG 1 -9.864 -2.088 -1.254 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -10.384 -2.731 -2.361 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -9.748 -2.958 -3.107 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -10.482 -1.932 -0.204 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -11.636 -3.477 -2.323 0.00 0.00 +0.103 C ATOM 28 C LIG 1 -11.355 -4.911 -1.908 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -11.203 -5.940 -2.858 0.00 0.00 -0.042 A ATOM 30 C LIG 1 -10.897 -7.243 -2.424 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -10.757 -7.524 -1.062 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -10.918 -6.509 -0.124 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -11.423 -5.708 -4.335 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -11.549 -4.241 -4.739 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -11.219 -5.214 -0.543 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -12.329 -3.434 -3.698 0.00 0.00 +0.027 C ENDBRANCH 24 27 ENDBRANCH 13 23 BRANCH 11 37 ATOM 37 C LIG 1 -8.182 1.766 0.399 0.00 0.00 +0.164 C BRANCH 37 38 ATOM 38 C LIG 1 -9.296 1.904 1.492 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -10.702 2.080 0.873 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -9.010 3.136 2.380 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -9.319 0.668 2.414 0.00 0.00 +0.013 C ENDBRANCH 37 38 BRANCH 37 43 ATOM 42 C LIG 1 -6.938 3.790 -0.381 0.00 0.00 +0.230 C ATOM 43 N LIG 1 -8.061 2.993 -0.403 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -8.689 3.046 -1.200 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 -6.031 3.634 0.438 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -6.949 4.945 -1.414 0.00 0.00 +0.137 C ATOM 47 C LIG 1 -6.918 4.402 -2.839 0.00 0.00 +0.034 C BRANCH 46 49 ATOM 48 C LIG 1 -6.052 7.200 -1.469 0.00 0.00 +0.101 C ATOM 49 N LIG 1 -5.768 5.802 -1.185 0.00 0.00 -0.309 NA ATOM 50 H LIG 1 -5.483 5.695 -0.205 0.00 0.00 +0.122 HD ENDBRANCH 46 49 ENDBRANCH 42 46 ENDBRANCH 37 43 ENDBRANCH 11 37 ENDBRANCH 7 18 ENDBRANCH 1 8 BRANCH 4 51 ATOM 51 C LIG 1 3.048 1.270 3.106 0.00 0.00 +0.244 C ATOM 52 N LIG 1 4.255 0.821 2.605 0.00 0.00 -0.307 N ATOM 53 H LIG 1 4.256 0.445 1.663 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 2.953 2.048 4.048 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 5.511 1.289 3.180 0.00 0.00 +0.093 C ATOM 56 C LIG 1 6.698 0.429 2.733 0.00 0.00 +0.131 C ATOM 57 N LIG 1 7.120 0.999 1.461 0.00 0.00 -0.287 N ATOM 58 C LIG 1 7.457 0.298 0.316 0.00 0.00 +0.237 C ATOM 59 O LIG 1 7.320 0.859 -0.776 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 6.573 2.373 1.314 0.00 0.00 +0.164 C ATOM 61 C LIG 1 5.896 2.668 2.659 0.00 0.00 +0.055 C BRANCH 60 62 ATOM 62 C LIG 1 7.614 3.472 1.038 0.00 0.00 +0.234 C ATOM 63 N LIG 1 8.888 3.151 1.439 0.00 0.00 -0.307 N ATOM 64 H LIG 1 9.079 2.188 1.687 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 7.291 4.594 0.653 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 9.980 4.107 1.417 0.00 0.00 +0.103 C ATOM 67 C LIG 1 11.296 3.364 1.302 0.00 0.00 -0.024 A ATOM 68 C LIG 1 12.159 3.192 2.403 0.00 0.00 -0.042 A ATOM 69 C LIG 1 13.349 2.462 2.247 0.00 0.00 +0.004 A ATOM 70 C LIG 1 13.673 1.887 1.020 0.00 0.00 +0.000 A ATOM 71 C LIG 1 12.819 2.050 -0.064 0.00 0.00 +0.000 A ATOM 72 C LIG 1 11.869 3.833 3.739 0.00 0.00 +0.035 C ATOM 73 C LIG 1 10.410 4.252 3.903 0.00 0.00 +0.007 C ATOM 74 C LIG 1 11.641 2.784 0.072 0.00 0.00 +0.006 A ATOM 75 C LIG 1 9.930 5.006 2.663 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 60 62 BRANCH 58 76 ATOM 76 C LIG 1 7.911 -1.212 0.384 0.00 0.00 +0.164 C BRANCH 76 77 ATOM 77 C LIG 1 9.198 -1.644 1.199 0.00 0.00 -0.011 C ATOM 78 C LIG 1 9.964 -2.819 0.530 0.00 0.00 +0.013 C ATOM 79 C LIG 1 10.175 -0.492 1.426 0.00 0.00 +0.013 C ATOM 80 C LIG 1 8.795 -2.197 2.587 0.00 0.00 +0.013 C ENDBRANCH 76 77 BRANCH 76 81 ATOM 81 N LIG 1 7.858 -1.727 -1.007 0.00 0.00 -0.302 N ATOM 82 H LIG 1 6.924 -1.906 -1.358 0.00 0.00 +0.150 HD ATOM 83 C LIG 1 8.757 -1.327 -1.990 0.00 0.00 +0.230 C ATOM 84 O LIG 1 9.751 -0.643 -1.762 0.00 0.00 -0.274 OA BRANCH 83 85 ATOM 85 C LIG 1 8.357 -1.770 -3.425 0.00 0.00 +0.137 C ATOM 86 C LIG 1 8.157 -3.279 -3.524 0.00 0.00 +0.034 C BRANCH 85 87 ATOM 87 N LIG 1 9.297 -1.226 -4.438 0.00 0.00 -0.309 NA ATOM 88 H LIG 1 9.498 -0.260 -4.151 0.00 0.00 +0.122 HD ATOM 89 C LIG 1 10.569 -1.938 -4.509 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