REMARK Name = BDB055138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.297 -3.784 0.694 0.00 0.00 -0.375 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.201 -4.008 2.013 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 0.815 -2.769 2.677 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 1.625 -1.975 1.804 0.00 0.00 -0.377 OA BRANCH 4 5 ATOM 5 C LIG 1 2.815 -2.605 1.342 0.00 0.00 +0.161 C BRANCH 5 6 ATOM 6 C LIG 1 4.021 -2.158 2.157 0.00 0.00 +0.047 C BRANCH 6 7 ATOM 7 C LIG 1 4.196 -0.637 2.126 0.00 0.00 +0.106 C BRANCH 7 8 ATOM 8 N LIG 1 5.585 -0.247 2.265 0.00 0.00 -0.313 N ATOM 9 H LIG 1 5.878 0.257 3.096 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 6.449 -0.333 1.190 0.00 0.00 +0.238 C ATOM 11 O LIG 1 6.111 -0.821 0.108 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 7.865 0.246 1.422 0.00 0.00 +0.189 C BRANCH 12 13 ATOM 13 C LIG 1 7.896 1.761 1.529 0.00 0.00 -0.018 A ATOM 14 C LIG 1 8.949 2.366 2.242 0.00 0.00 +0.006 A ATOM 15 C LIG 1 9.059 3.755 2.310 0.00 0.00 +0.000 A ATOM 16 C LIG 1 8.123 4.559 1.663 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.073 3.975 0.949 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.966 2.585 0.873 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 N LIG 1 8.670 -0.160 0.281 0.00 0.00 -0.299 N ATOM 20 H LIG 1 8.227 -0.038 -0.623 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 9.756 -0.997 0.392 0.00 0.00 +0.234 C ATOM 22 O LIG 1 10.220 -1.352 1.472 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 10.272 -1.501 -0.975 0.00 0.00 +0.162 C ATOM 24 N LIG 1 11.676 -1.898 -0.942 0.00 0.00 -0.285 N ATOM 25 C LIG 1 11.827 -3.341 -0.871 0.00 0.00 +0.077 C ATOM 26 C LIG 1 12.673 -3.811 0.315 0.00 0.00 +0.023 C ATOM 27 C LIG 1 14.050 -3.155 0.453 0.00 0.00 +0.010 C ATOM 28 C LIG 1 14.648 -2.715 -0.889 0.00 0.00 +0.044 C ATOM 29 C LIG 1 14.131 -1.336 -1.342 0.00 0.00 +0.164 C ATOM 30 C LIG 1 10.391 -3.878 -0.767 0.00 0.00 +0.025 C ATOM 31 C LIG 1 12.649 -0.941 -1.056 0.00 0.00 +0.237 C ATOM 32 O LIG 1 12.328 0.255 -0.988 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 9.544 -2.776 -1.397 0.00 0.00 +0.034 C BRANCH 29 34 ATOM 34 N LIG 1 14.926 -0.242 -0.753 0.00 0.00 -0.302 N ATOM 35 H LIG 1 14.640 0.049 0.178 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 15.430 0.762 -1.566 0.00 0.00 +0.231 C ATOM 37 O LIG 1 15.499 0.658 -2.791 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 15.889 2.029 -0.795 0.00 0.00 +0.140 C BRANCH 38 39 ATOM 39 N LIG 1 16.880 2.751 -1.620 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 16.460 2.965 -2.529 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 17.417 3.940 -0.984 0.00 0.00 +0.101 C ENDBRANCH 38 39 BRANCH 38 42 ATOM 42 C LIG 1 14.653 2.839 -0.359 0.00 0.00 +0.025 C ATOM 43 C LIG 1 13.845 3.441 -1.505 0.00 0.00 +0.006 C ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 29 34 BRANCH 28 44 ATOM 44 C LIG 1 16.184 -2.759 -0.857 0.00 0.00 +0.161 C BRANCH 44 45 ATOM 45 O LIG 1 16.612 -4.112 -0.719 0.00 0.00 -0.395 OA ATOM 46 H LIG 1 17.586 -4.101 -0.760 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 21 23 ENDBRANCH 12 19 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 -1.464 -2.965 0.619 0.00 0.00 +0.188 C BRANCH 47 48 ATOM 48 C LIG 1 -1.123 -1.565 0.107 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 O LIG 1 -2.331 -0.880 -0.236 0.00 0.00 -0.377 OA BRANCH 49 50 ATOM 50 C LIG 1 -2.081 0.460 -0.653 0.00 0.00 +0.161 C BRANCH 50 51 ATOM 51 C LIG 1 -3.365 1.050 -1.224 0.00 0.00 +0.047 C BRANCH 51 52 ATOM 52 C LIG 1 -4.498 1.054 -0.202 0.00 0.00 +0.106 C BRANCH 52 54 ATOM 53 C LIG 1 -6.727 2.088 0.047 0.00 0.00 +0.238 C ATOM 54 N LIG 1 -5.697 1.646 -0.765 0.00 0.00 -0.313 N ATOM 55 H LIG 1 -5.940 1.383 -1.714 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 -6.646 2.142 1.275 0.00 0.00 -0.273 OA BRANCH 53 57 ATOM 57 C LIG 1 -7.985 2.569 -0.726 0.00 0.00 +0.189 C BRANCH 57 58 ATOM 58 C LIG 1 -7.899 4.028 -1.147 0.00 0.00 -0.018 A ATOM 59 C LIG 1 -7.349 5.019 -0.316 0.00 0.00 +0.006 A ATOM 60 C LIG 1 -7.302 6.353 -0.736 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -7.827 6.717 -1.975 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -8.400 5.749 -2.799 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -8.435 4.417 -2.389 0.00 0.00 +0.006 A ENDBRANCH 57 58 BRANCH 57 65 ATOM 64 C LIG 1 -9.788 1.145 0.121 0.00 0.00 +0.234 C ATOM 65 N LIG 1 -9.151 2.368 0.120 0.00 0.00 -0.299 N ATOM 66 H LIG 1 -9.191 2.930 0.959 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 -9.494 0.254 -0.673 0.00 0.00 -0.274 OA BRANCH 64 75 ATOM 68 C LIG 1 -13.465 -1.439 -0.194 0.00 0.00 +0.164 C ATOM 69 C LIG 1 -12.559 -2.505 -0.845 0.00 0.00 +0.044 C ATOM 70 C LIG 1 -11.284 -2.836 -0.027 0.00 0.00 +0.010 C ATOM 71 C LIG 1 -11.434 -2.671 1.482 0.00 0.00 +0.023 C ATOM 72 C LIG 1 -11.472 -1.219 1.984 0.00 0.00 +0.077 C ATOM 73 C LIG 1 -10.155 -0.793 2.645 0.00 0.00 +0.025 C ATOM 74 C LIG 1 -10.213 0.730 2.582 0.00 0.00 +0.034 C ATOM 75 C LIG 1 -10.857 0.994 1.221 0.00 0.00 +0.162 C ATOM 76 N LIG 1 -11.696 -0.176 0.982 0.00 0.00 -0.285 N ATOM 77 C LIG 1 -12.700 -0.130 0.041 0.00 0.00 +0.237 C ATOM 78 O LIG 1 -12.939 0.879 -0.629 0.00 0.00 -0.274 OA BRANCH 68 80 ATOM 79 C LIG 1 -15.876 -0.938 -0.382 0.00 0.00 +0.231 C ATOM 80 N LIG 1 -14.650 -1.141 -1.001 0.00 0.00 -0.302 N ATOM 81 H LIG 1 -14.475 -0.545 -1.804 0.00 0.00 +0.150 HD ATOM 82 O LIG 1 -16.053 -1.180 0.808 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 C LIG 1 -16.947 -0.328 -1.321 0.00 0.00 +0.140 C BRANCH 83 84 ATOM 84 N LIG 1 -18.273 -0.971 -1.170 0.00 0.00 -0.309 NA ATOM 85 H LIG 1 -18.863 -0.677 -1.948 0.00 0.00 +0.122 HD ATOM 86 C LIG 1 -18.967 -0.653 0.070 0.00 0.00 +0.101 C ENDBRANCH 83 84 BRANCH 83 88 ATOM 87 C LIG 1 -17.805 1.906 -2.225 0.00 0.00 +0.006 C ATOM 88 C LIG 1 -16.916 1.205 -1.211 0.00 0.00 +0.025 C ENDBRANCH 83 88 ENDBRANCH 79 83 ENDBRANCH 68 80 BRANCH 69 89 ATOM 89 C LIG 1 -12.166 -2.160 -2.291 0.00 0.00 +0.161 C BRANCH 89 90 ATOM 90 O LIG 1 -11.468 -3.245 -2.895 0.00 0.00 -0.395 OA ATOM 91 H LIG 1 -12.091 -3.991 -2.965 0.00 0.00 +0.209 HD ENDBRANCH 89 90 ENDBRANCH 69 89 ENDBRANCH 64 75 ENDBRANCH 57 65 ENDBRANCH 53 57 ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 34