REMARK Name = BDB042315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.045 -3.933 1.140 0.00 0.00 +0.020 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.130 -3.121 0.418 0.00 0.00 +0.020 C BRANCH 2 3 ATOM 3 C LIG 1 0.676 -1.740 -0.052 0.00 0.00 +0.104 C BRANCH 3 4 ATOM 4 N LIG 1 1.777 -0.872 -0.410 0.00 0.00 -0.313 N ATOM 5 H LIG 1 1.718 0.108 -0.143 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 2.542 -1.086 -1.540 0.00 0.00 +0.243 C ATOM 7 O LIG 1 2.507 -2.113 -2.212 0.00 0.00 -0.273 OA BRANCH 6 8 ATOM 8 C LIG 1 3.505 0.063 -1.855 0.00 0.00 +0.217 C ATOM 9 O LIG 1 2.980 1.304 -1.344 0.00 0.00 -0.365 OA ATOM 10 C LIG 1 4.011 2.246 -1.013 0.00 0.00 +0.176 C ATOM 11 C LIG 1 5.291 2.054 -1.845 0.00 0.00 +0.112 C ATOM 12 N LIG 1 5.936 0.749 -1.575 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 4.891 -0.270 -1.270 0.00 0.00 +0.125 C BRANCH 12 14 ATOM 14 C LIG 1 6.822 0.298 -2.671 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 8.214 1.004 -2.850 0.00 0.00 +0.085 C ATOM 16 N LIG 1 9.116 1.149 -1.670 0.00 0.00 -0.287 NA ATOM 17 C LIG 1 8.939 2.454 -1.008 0.00 0.00 +0.103 C ATOM 18 C LIG 1 9.135 3.655 -1.988 0.00 0.00 +0.065 C ATOM 19 C LIG 1 10.418 4.422 -1.666 0.00 0.00 +0.025 C ATOM 20 N LIG 1 9.185 3.263 -3.419 0.00 0.00 -0.311 NA ATOM 21 H LIG 1 10.054 2.737 -3.544 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 8.086 2.319 -3.676 0.00 0.00 +0.101 C BRANCH 16 23 ATOM 23 C LIG 1 9.050 0.018 -0.727 0.00 0.00 +0.181 C BRANCH 23 24 ATOM 24 C LIG 1 10.185 0.067 0.317 0.00 0.00 +0.234 C ATOM 25 N LIG 1 11.481 -0.144 -0.141 0.00 0.00 -0.268 N ATOM 26 C LIG 1 12.627 -0.172 0.620 0.00 0.00 +0.057 A ATOM 27 C LIG 1 13.713 -0.406 -0.125 0.00 0.00 +0.048 A ATOM 28 N LIG 1 14.962 -0.477 0.424 0.00 0.00 -0.324 N ATOM 29 H LIG 1 15.778 -0.639 -0.149 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 15.194 -0.311 1.774 0.00 0.00 +0.253 A ATOM 31 C LIG 1 13.979 -0.079 2.630 0.00 0.00 +0.023 A ATOM 32 O LIG 1 16.330 -0.346 2.237 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 13.397 -0.565 -1.583 0.00 0.00 +0.023 C ATOM 34 C LIG 1 14.087 0.508 -2.433 0.00 0.00 +0.019 C ATOM 35 C LIG 1 13.752 -1.965 -2.093 0.00 0.00 +0.019 C ATOM 36 C LIG 1 12.766 0.003 2.041 0.00 0.00 +0.034 A ATOM 37 C LIG 1 11.858 -0.350 -1.561 0.00 0.00 +0.126 C ATOM 38 O LIG 1 9.900 0.269 1.503 0.00 0.00 -0.274 OA BRANCH 31 39 ATOM 39 C LIG 1 14.197 0.085 4.106 0.00 0.00 +0.075 C BRANCH 39 40 ATOM 40 C LIG 1 14.232 -1.235 4.845 0.00 0.00 -0.043 A ATOM 41 C LIG 1 15.450 -1.901 5.051 0.00 0.00 +0.007 A ATOM 42 C LIG 1 15.478 -3.133 5.703 0.00 0.00 +0.038 A ATOM 43 C LIG 1 14.290 -3.699 6.153 0.00 0.00 +0.123 A ATOM 44 F LIG 1 14.321 -4.885 6.778 0.00 0.00 -0.205 F ATOM 45 C LIG 1 13.073 -3.059 5.959 0.00 0.00 +0.038 A ATOM 46 C LIG 1 13.041 -1.827 5.301 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 6 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 -1.205 -4.204 0.306 0.00 0.00 +0.104 C BRANCH 47 49 ATOM 48 C LIG 1 -3.027 -2.873 -0.733 0.00 0.00 +0.243 C ATOM 49 N LIG 1 -2.085 -3.059 0.257 0.00 0.00 -0.313 N ATOM 50 H LIG 1 -2.010 -2.319 0.950 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -3.241 -3.687 -1.625 0.00 0.00 -0.273 OA BRANCH 48 54 ATOM 52 N LIG 1 -5.271 0.101 -1.828 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 -4.556 -1.200 -1.872 0.00 0.00 +0.125 C ATOM 54 C LIG 1 -3.812 -1.560 -0.566 0.00 0.00 +0.217 C ATOM 55 O LIG 1 -2.909 -0.535 -0.094 0.00 0.00 -0.365 OA ATOM 56 C LIG 1 -3.063 0.707 -0.792 0.00 0.00 +0.176 C ATOM 57 C LIG 1 -4.547 1.060 -0.964 0.00 0.00 +0.112 C BRANCH 52 58 ATOM 58 C LIG 1 -6.678 -0.062 -1.405 0.00 0.00 +0.104 C BRANCH 58 64 ATOM 59 C LIG 1 -10.533 4.075 -2.658 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -9.747 2.773 -2.522 0.00 0.00 +0.065 C ATOM 61 N LIG 1 -8.405 2.972 -3.090 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 -8.481 3.185 -4.084 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -7.610 1.746 -2.920 0.00 0.00 +0.101 C ATOM 64 C LIG 1 -7.537 1.246 -1.441 0.00 0.00 +0.085 C ATOM 65 N LIG 1 -8.908 1.061 -0.854 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 -9.675 2.325 -1.041 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 -8.832 0.733 0.594 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 -10.205 0.642 1.281 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -11.052 -0.383 0.878 0.00 0.00 -0.268 N ATOM 70 C LIG 1 -12.289 -0.678 1.404 0.00 0.00 +0.057 A ATOM 71 C LIG 1 -12.847 -1.731 0.798 0.00 0.00 +0.048 A ATOM 72 N LIG 1 -14.075 -2.204 1.163 0.00 0.00 -0.324 N ATOM 73 H LIG 1 -14.487 -3.002 0.698 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 -14.826 -1.631 2.169 0.00 0.00 +0.253 A ATOM 75 C LIG 1 -14.201 -0.457 2.873 0.00 0.00 +0.023 A ATOM 76 O LIG 1 -15.928 -2.072 2.474 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 -11.980 -2.313 -0.280 0.00 0.00 +0.023 C ATOM 78 C LIG 1 -12.664 -2.289 -1.648 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -11.521 -3.734 0.071 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -12.979 -0.031 2.487 0.00 0.00 +0.034 A ATOM 81 C LIG 1 -10.784 -1.320 -0.238 0.00 0.00 +0.126 C ATOM 82 O LIG 1 -10.473 1.452 2.173 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 -14.959 0.141 4.025 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 -15.859 1.288 3.617 0.00 0.00 -0.043 A ATOM 85 C LIG 1 -15.382 2.608 3.645 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -16.210 3.667 3.267 0.00 0.00 +0.038 A ATOM 87 C LIG 1 -17.510 3.406 2.853 0.00 0.00 +0.123 A ATOM 88 F LIG 1 -18.302 4.426 2.491 0.00 0.00 -0.205 F ATOM 89 C LIG 1 -17.999 2.106 2.808 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -17.173 1.046 3.188 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 52 58 ENDBRANCH 48 54 ENDBRANCH 47 49 ENDBRANCH 1 47 TORSDOF 19