REMARK Name = BDB055123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.275 1.841 2.198 0.00 0.00 +0.213 C ATOM 2 N LIG 1 -3.352 1.278 1.344 0.00 0.00 -0.313 N ATOM 3 H LIG 1 -2.829 0.462 1.642 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -4.787 2.937 2.000 0.00 0.00 -0.276 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.838 1.994 0.189 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 C LIG 1 -2.248 1.028 -0.839 0.00 0.00 +0.178 C BRANCH 6 7 ATOM 7 O LIG 1 -1.250 0.196 -0.237 0.00 0.00 -0.376 OA BRANCH 7 8 ATOM 8 C LIG 1 0.062 0.756 -0.244 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 C LIG 1 0.787 0.470 -1.563 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 O LIG 1 2.169 0.830 -1.489 0.00 0.00 -0.375 OA BRANCH 10 11 ATOM 11 C LIG 1 2.977 -0.233 -0.973 0.00 0.00 +0.188 C BRANCH 11 12 ATOM 12 C LIG 1 4.411 0.257 -0.777 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 O LIG 1 5.262 -0.758 -0.236 0.00 0.00 -0.376 OA BRANCH 13 14 ATOM 14 C LIG 1 5.093 -0.923 1.178 0.00 0.00 +0.178 C BRANCH 14 15 ATOM 15 C LIG 1 6.039 -2.018 1.676 0.00 0.00 +0.132 C BRANCH 15 16 ATOM 16 N LIG 1 7.426 -1.599 1.672 0.00 0.00 -0.311 N ATOM 17 H LIG 1 8.026 -1.871 0.902 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 7.946 -0.758 2.641 0.00 0.00 +0.238 C ATOM 19 O LIG 1 7.258 -0.391 3.590 0.00 0.00 -0.273 OA BRANCH 18 20 ATOM 20 C LIG 1 9.472 -0.463 2.481 0.00 0.00 +0.189 C BRANCH 20 21 ATOM 21 C LIG 1 9.917 0.902 3.010 0.00 0.00 -0.018 A ATOM 22 C LIG 1 9.589 1.287 4.323 0.00 0.00 +0.006 A ATOM 23 C LIG 1 10.000 2.516 4.847 0.00 0.00 +0.000 A ATOM 24 C LIG 1 10.772 3.379 4.077 0.00 0.00 +0.000 A ATOM 25 C LIG 1 11.140 3.009 2.788 0.00 0.00 +0.000 A ATOM 26 C LIG 1 10.724 1.781 2.262 0.00 0.00 +0.006 A ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 N LIG 1 9.825 -0.649 1.065 0.00 0.00 -0.299 N ATOM 28 H LIG 1 9.450 0.034 0.419 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 10.904 -1.422 0.690 0.00 0.00 +0.234 C ATOM 30 O LIG 1 11.494 -2.163 1.471 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 11.248 -1.327 -0.811 0.00 0.00 +0.162 C ATOM 32 N LIG 1 12.633 -1.703 -1.051 0.00 0.00 -0.285 N ATOM 33 C LIG 1 12.751 -3.056 -1.588 0.00 0.00 +0.077 C ATOM 34 C LIG 1 13.647 -3.978 -0.755 0.00 0.00 +0.023 C ATOM 35 C LIG 1 15.144 -3.699 -0.879 0.00 0.00 +0.010 C ATOM 36 C LIG 1 15.622 -2.314 -0.401 0.00 0.00 +0.044 C ATOM 37 C LIG 1 15.057 -1.187 -1.279 0.00 0.00 +0.164 C ATOM 38 C LIG 1 11.305 -3.583 -1.587 0.00 0.00 +0.025 C ATOM 39 C LIG 1 13.630 -0.774 -0.878 0.00 0.00 +0.237 C ATOM 40 O LIG 1 13.392 0.336 -0.391 0.00 0.00 -0.274 OA ATOM 41 C LIG 1 10.446 -2.324 -1.637 0.00 0.00 +0.034 C BRANCH 37 42 ATOM 42 N LIG 1 15.917 0.000 -1.201 0.00 0.00 -0.302 N ATOM 43 H LIG 1 15.736 0.611 -0.413 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 16.419 0.607 -2.334 0.00 0.00 +0.231 C ATOM 45 O LIG 1 16.266 0.132 -3.459 0.00 0.00 -0.274 OA BRANCH 44 46 ATOM 46 C LIG 1 17.204 1.925 -2.098 0.00 0.00 +0.140 C BRANCH 46 47 ATOM 47 N LIG 1 16.317 3.106 -2.170 0.00 0.00 -0.309 NA ATOM 48 H LIG 1 16.890 3.942 -2.273 0.00 0.00 +0.122 HD ATOM 49 C LIG 1 15.402 3.283 -1.057 0.00 0.00 +0.101 C ENDBRANCH 46 47 BRANCH 46 50 ATOM 50 C LIG 1 18.136 1.858 -0.873 0.00 0.00 +0.025 C ATOM 51 C LIG 1 19.073 3.052 -0.763 0.00 0.00 +0.006 C ENDBRANCH 46 50 ENDBRANCH 44 46 ENDBRANCH 37 42 BRANCH 36 52 ATOM 52 C LIG 1 15.381 -2.082 1.100 0.00 0.00 +0.161 C BRANCH 52 53 ATOM 53 O LIG 1 16.069 -3.074 1.853 0.00 0.00 -0.395 OA ATOM 54 H LIG 1 15.820 -2.942 2.784 0.00 0.00 +0.209 HD ENDBRANCH 52 53 ENDBRANCH 36 52 ENDBRANCH 29 31 ENDBRANCH 20 27 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 2 5 BRANCH 1 55 ATOM 55 C LIG 1 -4.548 0.990 3.423 0.00 0.00 +0.102 C BRANCH 55 56 ATOM 56 C LIG 1 -5.838 1.386 4.136 0.00 0.00 +0.068 C BRANCH 56 60 ATOM 57 N LIG 1 -8.701 0.585 2.073 0.00 0.00 -0.251 N ATOM 58 N LIG 1 -8.593 -0.518 2.832 0.00 0.00 -0.065 NA ATOM 59 N LIG 1 -7.568 -0.333 3.655 0.00 0.00 -0.135 NA ATOM 60 C LIG 1 -7.042 0.908 3.411 0.00 0.00 +0.083 A ATOM 61 C LIG 1 -7.772 1.518 2.417 0.00 0.00 +0.133 A BRANCH 57 62 ATOM 62 C LIG 1 -9.647 0.647 0.975 0.00 0.00 +0.151 C BRANCH 62 64 ATOM 63 C LIG 1 -9.881 0.595 -1.591 0.00 0.00 +0.164 C ATOM 64 C LIG 1 -9.012 0.228 -0.370 0.00 0.00 +0.040 C ATOM 65 C LIG 1 -8.631 -1.277 -0.324 0.00 0.00 +0.009 C ATOM 66 C LIG 1 -8.372 -1.918 -1.686 0.00 0.00 +0.023 C ATOM 67 C LIG 1 -9.620 -2.145 -2.555 0.00 0.00 +0.077 C ATOM 68 C LIG 1 -9.907 -3.632 -2.787 0.00 0.00 +0.025 C ATOM 69 C LIG 1 -11.388 -3.640 -3.152 0.00 0.00 +0.034 C ATOM 70 C LIG 1 -11.979 -2.582 -2.222 0.00 0.00 +0.162 C ATOM 71 N LIG 1 -10.882 -1.622 -2.030 0.00 0.00 -0.285 N ATOM 72 C LIG 1 -11.122 -0.309 -1.683 0.00 0.00 +0.237 C ATOM 73 O LIG 1 -12.248 0.088 -1.375 0.00 0.00 -0.274 OA BRANCH 63 75 ATOM 74 C LIG 1 -10.424 2.688 -2.790 0.00 0.00 +0.231 C ATOM 75 N LIG 1 -10.291 1.993 -1.600 0.00 0.00 -0.302 N ATOM 76 H LIG 1 -10.916 2.336 -0.874 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 -10.032 2.240 -3.862 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 C LIG 1 -11.182 4.037 -2.633 0.00 0.00 +0.140 C BRANCH 78 79 ATOM 79 N LIG 1 -10.896 4.637 -1.296 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 -11.546 5.412 -1.156 0.00 0.00 +0.122 HD ATOM 81 C LIG 1 -9.536 5.163 -1.180 0.00 0.00 +0.101 C ENDBRANCH 78 79 BRANCH 78 83 ATOM 82 C LIG 1 -11.715 4.639 -5.056 0.00 0.00 +0.006 C ATOM 83 C LIG 1 -10.926 5.001 -3.802 0.00 0.00 +0.025 C ENDBRANCH 78 83 ENDBRANCH 74 78 ENDBRANCH 63 75 BRANCH 70 84 ATOM 84 C LIG 1 -12.462 -3.160 -0.871 0.00 0.00 +0.234 C ATOM 85 N LIG 1 -12.951 -2.200 -0.015 0.00 0.00 -0.303 N ATOM 86 H LIG 1 -12.975 -1.235 -0.334 0.00 0.00 +0.150 HD ATOM 87 O LIG 1 -12.470 -4.361 -0.614 0.00 0.00 -0.274 OA BRANCH 85 88 ATOM 88 C LIG 1 -13.591 -2.502 1.249 0.00 0.00 +0.134 C BRANCH 88 89 ATOM 89 C LIG 1 -13.236 -1.402 2.243 0.00 0.00 -0.023 A ATOM 90 C LIG 1 -12.198 -1.608 3.167 0.00 0.00 +0.006 A ATOM 91 C LIG 1 -11.821 -0.597 4.054 0.00 0.00 +0.000 A ATOM 92 C LIG 1 -12.469 0.635 4.027 0.00 0.00 +0.000 A ATOM 93 C LIG 1 -13.494 0.860 3.112 0.00 0.00 +0.000 A ATOM 94 C LIG 1 -13.872 -0.148 2.221 0.00 0.00 +0.006 A ENDBRANCH 88 89 BRANCH 88 95 ATOM 95 C LIG 1 -15.095 -2.735 1.109 0.00 0.00 -0.023 A ATOM 96 C LIG 1 -15.841 -2.245 0.022 0.00 0.00 +0.006 A ATOM 97 C LIG 1 -17.217 -2.466 -0.056 0.00 0.00 +0.000 A ATOM 98 C LIG 1 -17.871 -3.175 0.949 0.00 0.00 +0.000 A ATOM 99 C LIG 1 -17.150 -3.662 2.035 0.00 0.00 +0.000 A ATOM 100 C LIG 1 -15.774 -3.441 2.118 0.00 0.00 +0.006 A ENDBRANCH 88 95 ENDBRANCH 85 88 ENDBRANCH 70 84 ENDBRANCH 62 64 ENDBRANCH 57 62 ENDBRANCH 56 60 ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 35