REMARK Name = BDB042212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.813 0.228 3.638 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.041 -0.238 2.565 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.262 0.246 2.350 0.00 0.00 -0.017 A ATOM 4 C LIG 1 0.756 1.198 3.264 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -0.011 1.659 4.338 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.296 1.165 4.533 0.00 0.00 +0.013 A ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 -6.555 0.197 1.278 0.00 0.00 -0.295 NA ATOM 8 C LIG 1 -5.368 1.085 1.169 0.00 0.00 +0.071 C ATOM 9 C LIG 1 -5.190 1.676 -0.233 0.00 0.00 +0.026 C ATOM 10 C LIG 1 -4.042 0.447 1.673 0.00 0.00 +0.126 C ATOM 11 N LIG 1 -4.176 -0.184 2.993 0.00 0.00 -0.295 N ATOM 12 C LIG 1 -3.146 -0.343 3.917 0.00 0.00 +0.247 C ATOM 13 O LIG 1 -3.282 -0.938 4.984 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -5.395 -0.963 3.214 0.00 0.00 +0.123 C ATOM 15 C LIG 1 -6.655 -0.265 2.682 0.00 0.00 +0.103 C BRANCH 7 16 ATOM 16 C LIG 1 -6.574 -0.940 0.334 0.00 0.00 +0.105 C BRANCH 16 22 ATOM 17 C LIG 1 -9.634 -4.582 -0.713 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -8.713 -3.366 -0.634 0.00 0.00 +0.065 C ATOM 19 N LIG 1 -8.232 -3.022 -1.978 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 -7.769 -3.814 -2.417 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 -7.339 -1.853 -1.944 0.00 0.00 +0.101 C ATOM 22 C LIG 1 -7.619 -0.779 -0.828 0.00 0.00 +0.085 C ATOM 23 N LIG 1 -9.048 -0.849 -0.453 0.00 0.00 -0.287 NA ATOM 24 C LIG 1 -9.430 -2.173 0.071 0.00 0.00 +0.103 C BRANCH 23 25 ATOM 25 C LIG 1 -9.531 0.275 0.358 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 -11.053 0.233 0.579 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -11.868 0.418 -0.531 0.00 0.00 -0.268 N ATOM 28 C LIG 1 -13.243 0.441 -0.542 0.00 0.00 +0.057 A ATOM 29 C LIG 1 -13.728 0.590 -1.779 0.00 0.00 +0.048 A ATOM 30 N LIG 1 -15.071 0.625 -2.026 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -15.428 0.718 -2.968 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -16.016 0.499 -1.029 0.00 0.00 +0.253 A ATOM 33 C LIG 1 -15.484 0.368 0.372 0.00 0.00 +0.023 A ATOM 34 O LIG 1 -17.216 0.485 -1.281 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -12.652 0.696 -2.820 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -12.661 2.064 -3.509 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -12.749 -0.427 -3.858 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -14.149 0.326 0.567 0.00 0.00 +0.034 A ATOM 39 C LIG 1 -11.387 0.527 -1.931 0.00 0.00 +0.126 C ATOM 40 O LIG 1 -11.480 0.046 1.723 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 -16.483 0.250 1.486 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 -17.020 1.588 1.942 0.00 0.00 -0.043 A ATOM 43 C LIG 1 -16.269 2.402 2.806 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -16.755 3.651 3.199 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -17.987 4.086 2.727 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -18.448 5.290 3.098 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -18.746 3.296 1.872 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -18.260 2.049 1.474 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 16 22 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 3 49 ATOM 49 C LIG 1 1.089 -0.227 1.217 0.00 0.00 -0.017 A ATOM 50 C LIG 1 1.957 0.645 0.540 0.00 0.00 +0.021 A ATOM 51 C LIG 1 2.768 0.197 -0.512 0.00 0.00 +0.037 A ATOM 52 C LIG 1 2.677 -1.118 -0.963 0.00 0.00 +0.013 A ATOM 53 C LIG 1 1.823 -2.002 -0.308 0.00 0.00 +0.001 A ATOM 54 C LIG 1 1.052 -1.564 0.777 0.00 0.00 +0.008 A BRANCH 51 55 ATOM 55 C LIG 1 3.695 1.178 -1.120 0.00 0.00 +0.247 C ATOM 56 N LIG 1 5.065 0.912 -1.121 0.00 0.00 -0.295 N ATOM 57 C LIG 1 5.966 2.018 -1.440 0.00 0.00 +0.126 C ATOM 58 C LIG 1 7.280 1.558 -2.119 0.00 0.00 +0.071 C ATOM 59 C LIG 1 8.353 2.637 -1.955 0.00 0.00 +0.026 C ATOM 60 N LIG 1 7.865 0.277 -1.629 0.00 0.00 -0.295 NA ATOM 61 C LIG 1 7.219 -0.144 -0.370 0.00 0.00 +0.103 C ATOM 62 C LIG 1 5.681 -0.222 -0.421 0.00 0.00 +0.123 C ATOM 63 O LIG 1 3.209 2.226 -1.542 0.00 0.00 -0.270 OA BRANCH 60 64 ATOM 64 C LIG 1 7.788 -0.757 -2.688 0.00 0.00 +0.105 C BRANCH 64 65 ATOM 65 C LIG 1 8.591 -2.091 -2.476 0.00 0.00 +0.085 C ATOM 66 N LIG 1 10.074 -2.004 -2.389 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 10.654 -1.535 -3.658 0.00 0.00 +0.103 C ATOM 68 C LIG 1 10.229 -2.400 -4.883 0.00 0.00 +0.065 C ATOM 69 C LIG 1 10.994 -3.724 -4.932 0.00 0.00 +0.025 C ATOM 70 N LIG 1 8.772 -2.657 -4.965 0.00 0.00 -0.311 NA ATOM 71 H LIG 1 8.313 -1.791 -5.239 0.00 0.00 +0.122 HD ATOM 72 C LIG 1 8.246 -3.068 -3.646 0.00 0.00 +0.101 C BRANCH 66 73 ATOM 73 C LIG 1 10.600 -1.270 -1.222 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 10.432 -2.054 0.096 0.00 0.00 +0.234 C ATOM 75 N LIG 1 11.148 -1.635 1.209 0.00 0.00 -0.268 N ATOM 76 C LIG 1 11.802 -0.471 1.530 0.00 0.00 +0.057 A ATOM 77 C LIG 1 12.491 -0.608 2.670 0.00 0.00 +0.048 A ATOM 78 N LIG 1 13.231 0.412 3.196 0.00 0.00 -0.324 N ATOM 79 H LIG 1 13.781 0.279 4.036 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 13.315 1.654 2.607 0.00 0.00 +0.253 A ATOM 81 C LIG 1 12.472 1.853 1.379 0.00 0.00 +0.023 A ATOM 82 O LIG 1 14.011 2.545 3.079 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 12.361 -1.974 3.278 0.00 0.00 +0.023 C ATOM 84 C LIG 1 13.681 -2.747 3.199 0.00 0.00 +0.019 C ATOM 85 C LIG 1 11.848 -1.932 4.722 0.00 0.00 +0.019 C ATOM 86 C LIG 1 11.758 0.815 0.892 0.00 0.00 +0.034 A ATOM 87 C LIG 1 11.298 -2.585 2.332 0.00 0.00 +0.126 C ATOM 88 O LIG 1 9.734 -3.074 0.178 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 12.399 3.245 0.818 0.00 0.00 +0.075 C BRANCH 89 90 ATOM 90 C LIG 1 13.362 3.475 -0.323 0.00 0.00 -0.043 A ATOM 91 C LIG 1 14.651 3.973 -0.069 0.00 0.00 +0.007 A ATOM 92 C LIG 1 15.543 4.183 -1.121 0.00 0.00 +0.038 A ATOM 93 C LIG 1 15.152 3.886 -2.420 0.00 0.00 +0.123 A ATOM 94 F LIG 1 16.011 4.083 -3.428 0.00 0.00 -0.205 F ATOM 95 C LIG 1 13.887 3.378 -2.692 0.00 0.00 +0.038 A ATOM 96 C LIG 1 12.990 3.173 -1.643 0.00 0.00 +0.007 A ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 66 73 ENDBRANCH 64 65 ENDBRANCH 60 64 ENDBRANCH 51 55 ENDBRANCH 3 49 TORSDOF 15