REMARK Name = BDB042203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.486 -0.936 0.963 0.00 0.00 -0.025 A ATOM 2 C LIG 1 -0.524 0.083 0.004 0.00 0.00 +0.008 A ATOM 3 C LIG 1 0.560 0.290 -0.856 0.00 0.00 +0.008 A ATOM 4 C LIG 1 1.708 -0.506 -0.760 0.00 0.00 -0.025 A ATOM 5 C LIG 1 1.749 -1.518 0.205 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.667 -1.722 1.069 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.831 -0.357 -1.691 0.00 0.00 +0.013 C ATOM 8 C LIG 1 3.322 0.832 -2.074 0.00 0.00 +0.068 C BRANCH 8 9 ATOM 9 C LIG 1 4.376 0.933 -3.110 0.00 0.00 +0.240 C ATOM 10 N LIG 1 5.562 0.259 -2.910 0.00 0.00 -0.295 N ATOM 11 C LIG 1 6.545 0.254 -3.994 0.00 0.00 +0.126 C ATOM 12 C LIG 1 7.547 -0.919 -3.854 0.00 0.00 +0.071 C ATOM 13 C LIG 1 8.367 -1.059 -5.142 0.00 0.00 +0.026 C ATOM 14 N LIG 1 8.320 -0.894 -2.578 0.00 0.00 -0.295 NA ATOM 15 C LIG 1 7.545 -0.243 -1.488 0.00 0.00 +0.103 C ATOM 16 C LIG 1 6.013 -0.325 -1.641 0.00 0.00 +0.123 C ATOM 17 O LIG 1 4.149 1.626 -4.099 0.00 0.00 -0.271 OA BRANCH 14 18 ATOM 18 C LIG 1 9.672 -0.301 -2.682 0.00 0.00 +0.105 C BRANCH 18 19 ATOM 19 C LIG 1 10.575 -0.430 -1.403 0.00 0.00 +0.085 C ATOM 20 N LIG 1 11.910 0.238 -1.501 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 12.817 -0.489 -2.400 0.00 0.00 +0.103 C ATOM 22 C LIG 1 12.978 -1.985 -2.008 0.00 0.00 +0.065 C ATOM 23 C LIG 1 13.806 -2.150 -0.729 0.00 0.00 +0.025 C ATOM 24 N LIG 1 11.684 -2.687 -1.878 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 11.253 -2.747 -2.800 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 10.768 -1.927 -1.006 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 11.852 1.678 -1.804 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 11.150 2.428 -0.669 0.00 0.00 +0.234 C ATOM 29 N LIG 1 11.716 2.461 0.594 0.00 0.00 -0.268 N ATOM 30 C LIG 1 12.980 2.200 1.070 0.00 0.00 +0.057 A ATOM 31 C LIG 1 12.982 2.137 2.408 0.00 0.00 +0.048 A ATOM 32 N LIG 1 14.120 1.882 3.121 0.00 0.00 -0.324 N ATOM 33 H LIG 1 14.095 1.795 4.130 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 15.345 1.688 2.525 0.00 0.00 +0.253 A ATOM 35 C LIG 1 15.383 1.856 1.032 0.00 0.00 +0.023 A ATOM 36 O LIG 1 16.346 1.428 3.183 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 11.626 2.361 3.011 0.00 0.00 +0.023 C ATOM 38 C LIG 1 11.077 1.073 3.633 0.00 0.00 +0.019 C ATOM 39 C LIG 1 11.614 3.502 4.032 0.00 0.00 +0.019 C ATOM 40 C LIG 1 14.232 2.099 0.369 0.00 0.00 +0.034 A ATOM 41 C LIG 1 10.831 2.750 1.740 0.00 0.00 +0.126 C ATOM 42 O LIG 1 10.024 2.902 -0.874 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 16.737 1.870 0.379 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 17.121 0.556 -0.264 0.00 0.00 -0.043 A ATOM 45 C LIG 1 17.564 -0.517 0.524 0.00 0.00 +0.007 A ATOM 46 C LIG 1 17.928 -1.727 -0.070 0.00 0.00 +0.038 A ATOM 47 C LIG 1 17.848 -1.864 -1.450 0.00 0.00 +0.123 A ATOM 48 F LIG 1 18.194 -3.025 -2.021 0.00 0.00 -0.205 F ATOM 49 C LIG 1 17.408 -0.815 -2.249 0.00 0.00 +0.038 A ATOM 50 C LIG 1 17.042 0.395 -1.657 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 8 9 ENDBRANCH 4 7 BRANCH 1 52 ATOM 51 C LIG 1 -2.886 -1.218 1.464 0.00 0.00 +0.068 C ATOM 52 C LIG 1 -1.608 -1.187 1.875 0.00 0.00 +0.013 C BRANCH 51 58 ATOM 53 N LIG 1 -8.105 -0.640 1.436 0.00 0.00 -0.295 NA ATOM 54 C LIG 1 -7.012 0.156 0.814 0.00 0.00 +0.071 C ATOM 55 C LIG 1 -7.356 0.688 -0.582 0.00 0.00 +0.026 C ATOM 56 C LIG 1 -5.642 -0.570 0.798 0.00 0.00 +0.126 C ATOM 57 N LIG 1 -5.262 -1.150 2.094 0.00 0.00 -0.295 N ATOM 58 C LIG 1 -3.969 -1.534 2.434 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -3.704 -2.125 3.479 0.00 0.00 -0.271 OA ATOM 60 C LIG 1 -6.345 -1.746 2.886 0.00 0.00 +0.123 C ATOM 61 C LIG 1 -7.667 -0.966 2.808 0.00 0.00 +0.103 C BRANCH 53 62 ATOM 62 C LIG 1 -8.517 -1.811 0.631 0.00 0.00 +0.105 C BRANCH 62 68 ATOM 63 C LIG 1 -12.718 -4.686 1.352 0.00 0.00 +0.025 C ATOM 64 C LIG 1 -11.780 -4.162 2.442 0.00 0.00 +0.065 C ATOM 65 N LIG 1 -10.461 -4.788 2.234 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 -10.239 -5.394 3.022 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 -9.397 -3.789 2.063 0.00 0.00 +0.101 C ATOM 68 C LIG 1 -9.771 -2.671 1.041 0.00 0.00 +0.085 C ATOM 69 N LIG 1 -11.075 -2.001 1.315 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 -11.765 -2.607 2.470 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 -11.056 -0.532 1.397 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -12.478 0.058 1.363 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -13.152 0.003 0.148 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -14.407 0.496 -0.122 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -14.754 0.294 -1.398 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -15.958 0.712 -1.890 0.00 0.00 -0.324 N ATOM 77 H LIG 1 -16.216 0.548 -2.855 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -16.893 1.366 -1.117 0.00 0.00 +0.253 A ATOM 79 C LIG 1 -16.505 1.621 0.315 0.00 0.00 +0.023 A ATOM 80 O LIG 1 -17.977 1.707 -1.576 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 -13.692 -0.409 -2.190 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -14.187 -1.738 -2.769 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -13.131 0.486 -3.300 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -15.313 1.173 0.763 0.00 0.00 +0.034 A ATOM 85 C LIG 1 -12.630 -0.645 -1.079 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -12.945 0.559 2.391 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 -17.502 2.330 1.185 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -17.379 3.836 1.117 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -18.125 4.570 0.180 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -17.996 5.958 0.106 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -17.120 6.611 0.964 0.00 0.00 +0.123 A ATOM 92 F LIG 1 -16.997 7.943 0.892 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -16.367 5.904 1.893 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -16.493 4.516 1.969 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 69 71 ENDBRANCH 62 68 ENDBRANCH 53 62 ENDBRANCH 51 58 ENDBRANCH 1 52 TORSDOF 16