REMARK Name = BDB042321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.244 -2.226 0.669 0.00 0.00 +0.009 C ATOM 2 C LIG 1 0.395 -1.509 -0.692 0.00 0.00 +0.024 C ATOM 3 C LIG 1 1.809 -1.631 -1.241 0.00 0.00 +0.108 C ATOM 4 N LIG 1 2.746 -1.006 -0.305 0.00 0.00 -0.299 N ATOM 5 C LIG 1 3.449 0.119 -0.724 0.00 0.00 +0.246 C ATOM 6 O LIG 1 3.336 0.545 -1.880 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 2.632 -1.421 1.090 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.622 -2.553 1.293 0.00 0.00 +0.024 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.449 0.833 0.230 0.00 0.00 +0.218 C ATOM 10 O LIG 1 4.299 0.704 1.646 0.00 0.00 -0.365 OA ATOM 11 C LIG 1 5.543 0.751 2.359 0.00 0.00 +0.176 C ATOM 12 C LIG 1 6.584 1.698 1.731 0.00 0.00 +0.112 C ATOM 13 N LIG 1 6.846 1.440 0.300 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 5.876 0.473 -0.250 0.00 0.00 +0.125 C BRANCH 13 15 ATOM 15 C LIG 1 8.249 1.105 0.025 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 8.635 0.942 -1.483 0.00 0.00 +0.085 C ATOM 17 N LIG 1 10.115 0.738 -1.568 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 10.699 1.575 -2.637 0.00 0.00 +0.103 C ATOM 19 C LIG 1 10.394 3.077 -2.420 0.00 0.00 +0.065 C ATOM 20 C LIG 1 10.908 3.908 -3.593 0.00 0.00 +0.025 C ATOM 21 N LIG 1 8.968 3.383 -2.208 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 8.844 3.740 -1.259 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 8.143 2.168 -2.330 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 10.503 -0.670 -1.791 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 10.170 -1.605 -0.623 0.00 0.00 +0.234 C ATOM 26 N LIG 1 11.117 -1.833 0.363 0.00 0.00 -0.268 N ATOM 27 C LIG 1 12.258 -1.160 0.730 0.00 0.00 +0.057 A ATOM 28 C LIG 1 13.011 -1.896 1.555 0.00 0.00 +0.048 A ATOM 29 N LIG 1 14.220 -1.453 2.021 0.00 0.00 -0.324 N ATOM 30 H LIG 1 14.807 -2.042 2.600 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 14.744 -0.224 1.681 0.00 0.00 +0.253 A ATOM 32 C LIG 1 13.859 0.656 0.838 0.00 0.00 +0.023 A ATOM 33 O LIG 1 15.845 0.144 2.077 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 12.401 -3.234 1.866 0.00 0.00 +0.023 C ATOM 35 C LIG 1 13.194 -4.360 1.200 0.00 0.00 +0.019 C ATOM 36 C LIG 1 12.259 -3.490 3.371 0.00 0.00 +0.019 C ATOM 37 C LIG 1 12.666 0.179 0.427 0.00 0.00 +0.034 A ATOM 38 C LIG 1 11.011 -3.050 1.197 0.00 0.00 +0.126 C ATOM 39 O LIG 1 9.098 -2.227 -0.628 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 14.298 2.076 0.615 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 15.274 2.274 -0.526 0.00 0.00 -0.043 A ATOM 42 C LIG 1 14.949 1.869 -1.832 0.00 0.00 +0.007 A ATOM 43 C LIG 1 15.824 2.111 -2.892 0.00 0.00 +0.038 A ATOM 44 C LIG 1 17.018 2.776 -2.652 0.00 0.00 +0.123 A ATOM 45 F LIG 1 17.853 3.024 -3.671 0.00 0.00 -0.205 F ATOM 46 C LIG 1 17.358 3.191 -1.370 0.00 0.00 +0.038 A ATOM 47 C LIG 1 16.493 2.935 -0.305 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 9 BRANCH 1 48 ATOM 48 C LIG 1 -0.619 -1.411 1.661 0.00 0.00 +0.111 C BRANCH 48 50 ATOM 49 C LIG 1 -2.917 -2.153 1.225 0.00 0.00 +0.245 C ATOM 50 N LIG 1 -1.975 -1.120 1.179 0.00 0.00 -0.302 N ATOM 51 C LIG 1 -2.270 0.273 0.859 0.00 0.00 +0.132 C ATOM 52 O LIG 1 -2.585 -3.282 1.595 0.00 0.00 -0.273 OA BRANCH 49 55 ATOM 53 N LIG 1 -6.507 -0.738 1.653 0.00 0.00 -0.296 NA ATOM 54 C LIG 1 -5.089 -1.080 1.943 0.00 0.00 +0.125 C ATOM 55 C LIG 1 -4.379 -1.851 0.806 0.00 0.00 +0.218 C ATOM 56 O LIG 1 -5.102 -3.062 0.522 0.00 0.00 -0.365 OA ATOM 57 C LIG 1 -6.468 -2.796 0.183 0.00 0.00 +0.176 C ATOM 58 C LIG 1 -7.193 -1.988 1.275 0.00 0.00 +0.112 C BRANCH 53 59 ATOM 59 C LIG 1 -6.636 0.328 0.639 0.00 0.00 +0.104 C BRANCH 59 65 ATOM 60 C LIG 1 -10.892 4.297 0.622 0.00 0.00 +0.025 C ATOM 61 C LIG 1 -9.886 3.234 0.179 0.00 0.00 +0.065 C ATOM 62 N LIG 1 -8.528 3.718 0.468 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 -8.325 4.543 -0.095 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 -7.528 2.675 0.208 0.00 0.00 +0.101 C ATOM 65 C LIG 1 -7.838 1.298 0.893 0.00 0.00 +0.085 C ATOM 66 N LIG 1 -9.216 0.791 0.571 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 -10.162 1.891 0.906 0.00 0.00 +0.103 C BRANCH 66 68 ATOM 68 C LIG 1 -9.349 0.340 -0.837 0.00 0.00 +0.181 C BRANCH 68 69 ATOM 69 C LIG 1 -10.810 0.164 -1.304 0.00 0.00 +0.234 C ATOM 70 N LIG 1 -11.559 -0.853 -0.731 0.00 0.00 -0.268 N ATOM 71 C LIG 1 -12.893 -1.115 -0.957 0.00 0.00 +0.057 A ATOM 72 C LIG 1 -13.325 -2.143 -0.219 0.00 0.00 +0.048 A ATOM 73 N LIG 1 -14.624 -2.562 -0.269 0.00 0.00 -0.324 N ATOM 74 H LIG 1 -14.947 -3.337 0.294 0.00 0.00 +0.169 HD ATOM 75 C LIG 1 -15.573 -1.959 -1.066 0.00 0.00 +0.253 A ATOM 76 C LIG 1 -15.107 -0.784 -1.880 0.00 0.00 +0.023 A ATOM 77 O LIG 1 -16.730 -2.366 -1.100 0.00 0.00 -0.268 OA ATOM 78 C LIG 1 -12.259 -2.722 0.661 0.00 0.00 +0.023 C ATOM 79 C LIG 1 -12.608 -2.555 2.142 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -11.981 -4.195 0.339 0.00 0.00 +0.019 C ATOM 81 C LIG 1 -13.808 -0.423 -1.824 0.00 0.00 +0.034 A ATOM 82 C LIG 1 -11.056 -1.820 0.272 0.00 0.00 +0.126 C ATOM 83 O LIG 1 -11.246 0.940 -2.161 0.00 0.00 -0.274 OA BRANCH 76 84 ATOM 84 C LIG 1 -16.128 -0.101 -2.742 0.00 0.00 +0.075 C BRANCH 84 85 ATOM 85 C LIG 1 -16.864 1.011 -2.026 0.00 0.00 -0.043 A ATOM 86 C LIG 1 -16.343 2.316 -2.014 0.00 0.00 +0.007 A ATOM 87 C LIG 1 -17.011 3.337 -1.335 0.00 0.00 +0.038 A ATOM 88 C LIG 1 -18.197 3.056 -0.666 0.00 0.00 +0.123 A ATOM 89 F LIG 1 -18.843 4.037 -0.020 0.00 0.00 -0.205 F ATOM 90 C LIG 1 -18.729 1.772 -0.662 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -18.061 0.748 -1.340 0.00 0.00 +0.007 A ENDBRANCH 84 85 ENDBRANCH 76 84 ENDBRANCH 68 69 ENDBRANCH 66 68 ENDBRANCH 59 65 ENDBRANCH 53 59 ENDBRANCH 49 55 ENDBRANCH 48 50 ENDBRANCH 1 48 TORSDOF 16