REMARK Name = BDB054988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.543 -0.582 0.965 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.899 0.659 0.875 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.399 0.727 0.361 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -1.068 -0.450 0.005 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.428 -1.690 0.119 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.875 -1.758 0.608 0.00 0.00 +0.014 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 5.983 -1.543 0.355 0.00 0.00 +0.176 C ATOM 8 C LIG 1 7.320 -0.981 -0.134 0.00 0.00 +0.238 C ATOM 9 O LIG 1 8.393 -1.352 0.350 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 7.266 0.001 -1.108 0.00 0.00 -0.285 N ATOM 11 C LIG 1 6.107 0.483 -1.879 0.00 0.00 +0.078 C ATOM 12 C LIG 1 6.743 1.432 -2.916 0.00 0.00 +0.025 C ATOM 13 C LIG 1 8.153 0.892 -3.103 0.00 0.00 +0.034 C ATOM 14 C LIG 1 5.026 1.254 -1.094 0.00 0.00 +0.041 C ATOM 15 C LIG 1 3.853 0.415 -0.561 0.00 0.00 +0.110 C ATOM 16 N LIG 1 3.984 -0.117 0.804 0.00 0.00 -0.295 N ATOM 17 C LIG 1 2.915 -0.700 1.500 0.00 0.00 +0.247 C ATOM 18 O LIG 1 3.039 -1.333 2.545 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 8.528 0.439 -1.700 0.00 0.00 +0.162 C ATOM 20 C LIG 1 5.332 -0.487 1.263 0.00 0.00 +0.139 C BRANCH 7 22 ATOM 21 C LIG 1 6.336 -3.986 0.290 0.00 0.00 +0.230 C ATOM 22 N LIG 1 6.169 -2.826 1.017 0.00 0.00 -0.301 N ATOM 23 H LIG 1 6.478 -2.865 1.984 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 6.233 -4.017 -0.933 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 6.752 -5.201 1.146 0.00 0.00 +0.137 C ATOM 26 C LIG 1 6.563 -6.515 0.392 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 4.660 -5.326 2.452 0.00 0.00 +0.101 C ATOM 28 N LIG 1 6.114 -5.184 2.491 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 6.492 -5.959 3.032 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 19 30 ATOM 30 C LIG 1 9.171 1.574 -0.880 0.00 0.00 +0.234 C ATOM 31 N LIG 1 10.499 1.785 -1.186 0.00 0.00 -0.303 N ATOM 32 H LIG 1 10.992 1.081 -1.718 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 8.547 2.257 -0.072 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 11.313 2.726 -0.434 0.00 0.00 +0.134 C BRANCH 34 35 ATOM 35 C LIG 1 12.726 2.160 -0.335 0.00 0.00 -0.023 A ATOM 36 C LIG 1 13.086 1.397 0.790 0.00 0.00 +0.006 A ATOM 37 C LIG 1 14.348 0.811 0.882 0.00 0.00 +0.000 A ATOM 38 C LIG 1 15.268 0.975 -0.151 0.00 0.00 +0.000 A ATOM 39 C LIG 1 14.929 1.728 -1.273 0.00 0.00 +0.000 A ATOM 40 C LIG 1 13.665 2.310 -1.368 0.00 0.00 +0.006 A ENDBRANCH 34 35 BRANCH 34 41 ATOM 41 C LIG 1 11.261 4.149 -0.984 0.00 0.00 -0.023 A ATOM 42 C LIG 1 11.700 5.208 -0.169 0.00 0.00 +0.006 A ATOM 43 C LIG 1 11.687 6.524 -0.632 0.00 0.00 +0.000 A ATOM 44 C LIG 1 11.240 6.801 -1.921 0.00 0.00 +0.000 A ATOM 45 C LIG 1 10.812 5.766 -2.747 0.00 0.00 +0.000 A ATOM 46 C LIG 1 10.820 4.449 -2.284 0.00 0.00 +0.006 A ENDBRANCH 34 41 ENDBRANCH 31 34 ENDBRANCH 19 30 ENDBRANCH 1 17 BRANCH 4 47 ATOM 47 C LIG 1 -2.403 -0.418 -0.625 0.00 0.00 +0.247 C ATOM 48 N LIG 1 -3.494 0.157 0.029 0.00 0.00 -0.295 N ATOM 49 C LIG 1 -4.777 0.108 -0.684 0.00 0.00 +0.139 C ATOM 50 C LIG 1 -5.478 -1.266 -0.713 0.00 0.00 +0.176 C ATOM 51 C LIG 1 -6.053 -1.724 0.647 0.00 0.00 +0.238 C ATOM 52 O LIG 1 -6.492 -2.854 0.857 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 -6.253 -0.693 1.563 0.00 0.00 -0.285 N ATOM 54 C LIG 1 -5.370 -0.694 2.714 0.00 0.00 +0.078 C ATOM 55 C LIG 1 -5.964 0.409 3.582 0.00 0.00 +0.025 C ATOM 56 C LIG 1 -7.472 0.213 3.398 0.00 0.00 +0.034 C ATOM 57 C LIG 1 -3.876 -0.541 2.409 0.00 0.00 +0.041 C ATOM 58 C LIG 1 -7.623 -0.535 2.067 0.00 0.00 +0.162 C ATOM 59 C LIG 1 -3.518 0.580 1.436 0.00 0.00 +0.110 C ATOM 60 O LIG 1 -2.492 -0.936 -1.737 0.00 0.00 -0.270 OA BRANCH 50 61 ATOM 61 N LIG 1 -6.633 -1.210 -1.615 0.00 0.00 -0.301 N ATOM 62 H LIG 1 -7.364 -0.551 -1.350 0.00 0.00 +0.150 HD ATOM 63 C LIG 1 -6.973 -2.271 -2.422 0.00 0.00 +0.230 C ATOM 64 O LIG 1 -6.249 -3.248 -2.604 0.00 0.00 -0.274 OA BRANCH 63 65 ATOM 65 C LIG 1 -8.361 -2.123 -3.088 0.00 0.00 +0.137 C ATOM 66 C LIG 1 -9.440 -2.518 -2.086 0.00 0.00 +0.034 C BRANCH 65 67 ATOM 67 N LIG 1 -8.477 -3.006 -4.271 0.00 0.00 -0.309 NA ATOM 68 H LIG 1 -8.048 -3.901 -4.006 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 -7.720 -2.476 -5.402 0.00 0.00 +0.101 C ENDBRANCH 65 67 ENDBRANCH 63 65 ENDBRANCH 50 61 BRANCH 58 70 ATOM 70 C LIG 1 -8.546 0.178 1.054 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -9.821 0.400 1.524 0.00 0.00 -0.303 N ATOM 72 H LIG 1 -10.089 0.050 2.433 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 -8.201 0.454 -0.095 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 C LIG 1 -10.903 0.873 0.670 0.00 0.00 +0.134 C BRANCH 74 75 ATOM 75 C LIG 1 -12.167 0.118 1.074 0.00 0.00 -0.023 A ATOM 76 C LIG 1 -12.925 0.490 2.199 0.00 0.00 +0.006 A ATOM 77 C LIG 1 -14.050 -0.245 2.577 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -14.425 -1.369 1.848 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -13.682 -1.756 0.735 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -12.559 -1.019 0.353 0.00 0.00 +0.006 A ENDBRANCH 74 75 BRANCH 74 81 ATOM 81 C LIG 1 -11.068 2.391 0.663 0.00 0.00 -0.023 A ATOM 82 C LIG 1 -12.029 2.969 -0.191 0.00 0.00 +0.006 A ATOM 83 C LIG 1 -12.216 4.350 -0.234 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -11.442 5.183 0.567 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -10.477 4.634 1.409 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -10.293 3.252 1.460 0.00 0.00 +0.006 A ENDBRANCH 74 81 ENDBRANCH 71 74 ENDBRANCH 58 70 ENDBRANCH 4 47 TORSDOF 16