REMARK Name = BDB042230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.733 0.359 -0.008 0.00 0.00 -0.038 A ATOM 2 C LIG 1 -0.768 1.021 -0.783 0.00 0.00 +0.008 A ATOM 3 C LIG 1 0.418 1.496 -0.206 0.00 0.00 -0.038 A ATOM 4 C LIG 1 0.634 1.293 1.164 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.317 0.631 1.940 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.497 0.170 1.358 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.429 2.242 -1.042 0.00 0.00 +0.131 C BRANCH 7 8 ATOM 8 C LIG 1 2.760 1.521 -1.142 0.00 0.00 +0.219 C ATOM 9 N LIG 1 3.774 2.097 -0.405 0.00 0.00 -0.289 N ATOM 10 H LIG 1 3.700 3.080 -0.188 0.00 0.00 +0.151 HD ATOM 11 O LIG 1 2.919 0.502 -1.809 0.00 0.00 -0.275 OA BRANCH 9 12 ATOM 12 C LIG 1 5.118 1.589 -0.502 0.00 0.00 +0.219 C ATOM 13 O LIG 1 5.959 2.579 0.087 0.00 0.00 -0.356 OA ATOM 14 C LIG 1 5.913 2.621 1.520 0.00 0.00 +0.177 C ATOM 15 C LIG 1 5.504 1.299 2.190 0.00 0.00 +0.112 C ATOM 16 N LIG 1 5.946 0.103 1.460 0.00 0.00 -0.295 NA ATOM 17 C LIG 1 5.335 0.161 0.104 0.00 0.00 +0.136 C BRANCH 16 18 ATOM 18 C LIG 1 7.416 -0.022 1.360 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 8.189 -0.148 2.711 0.00 0.00 +0.085 C ATOM 20 N LIG 1 9.678 -0.097 2.546 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 10.283 -0.210 3.900 0.00 0.00 +0.103 C ATOM 22 C LIG 1 9.821 -1.447 4.716 0.00 0.00 +0.065 C ATOM 23 C LIG 1 10.437 -1.420 6.114 0.00 0.00 +0.025 C ATOM 24 N LIG 1 8.356 -1.496 4.848 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 8.077 -2.373 5.287 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 7.698 -1.376 3.535 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 10.194 -1.139 1.627 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 11.724 -1.077 1.471 0.00 0.00 +0.234 C ATOM 29 N LIG 1 12.242 0.001 0.764 0.00 0.00 -0.268 N ATOM 30 C LIG 1 13.566 0.235 0.477 0.00 0.00 +0.057 A ATOM 31 C LIG 1 13.729 1.363 -0.224 0.00 0.00 +0.048 A ATOM 32 N LIG 1 14.963 1.789 -0.624 0.00 0.00 -0.324 N ATOM 33 H LIG 1 15.078 2.648 -1.144 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 16.119 1.093 -0.340 0.00 0.00 +0.253 A ATOM 35 C LIG 1 15.950 -0.188 0.429 0.00 0.00 +0.023 A ATOM 36 O LIG 1 17.220 1.511 -0.690 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 12.435 2.069 -0.506 0.00 0.00 +0.023 C ATOM 38 C LIG 1 12.403 3.472 0.108 0.00 0.00 +0.019 C ATOM 39 C LIG 1 12.139 2.128 -2.007 0.00 0.00 +0.019 C ATOM 40 C LIG 1 14.713 -0.559 0.824 0.00 0.00 +0.034 A ATOM 41 C LIG 1 11.439 1.122 0.219 0.00 0.00 +0.126 C ATOM 42 O LIG 1 12.408 -1.977 1.967 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 17.192 -0.965 0.757 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 17.591 -1.930 -0.337 0.00 0.00 -0.043 A ATOM 45 C LIG 1 17.043 -3.222 -0.377 0.00 0.00 +0.007 A ATOM 46 C LIG 1 17.395 -4.106 -1.397 0.00 0.00 +0.038 A ATOM 47 C LIG 1 18.290 -3.700 -2.380 0.00 0.00 +0.123 A ATOM 48 F LIG 1 18.627 -4.550 -3.359 0.00 0.00 -0.205 F ATOM 49 C LIG 1 18.837 -2.424 -2.363 0.00 0.00 +0.038 A ATOM 50 C LIG 1 18.487 -1.536 -1.343 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 9 12 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 51 ATOM 51 C LIG 1 -3.013 -0.128 -0.642 0.00 0.00 +0.130 C BRANCH 51 54 ATOM 52 N LIG 1 -4.577 0.799 -2.254 0.00 0.00 -0.311 N ATOM 53 H LIG 1 -4.673 -0.164 -2.557 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 -3.954 1.001 -1.036 0.00 0.00 +0.218 C ATOM 55 O LIG 1 -4.160 1.992 -0.341 0.00 0.00 -0.275 OA BRANCH 52 58 ATOM 56 N LIG 1 -7.444 0.014 -2.449 0.00 0.00 -0.299 NA ATOM 57 C LIG 1 -6.976 1.335 -1.993 0.00 0.00 +0.106 C ATOM 58 C LIG 1 -5.650 1.692 -2.703 0.00 0.00 +0.087 C ATOM 59 C LIG 1 -5.786 1.611 -4.232 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -7.188 1.199 -4.670 0.00 0.00 +0.017 C ATOM 61 C LIG 1 -7.707 -0.019 -3.898 0.00 0.00 +0.084 C BRANCH 56 62 ATOM 62 C LIG 1 -8.606 -0.434 -1.657 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 -8.699 -4.147 1.856 0.00 0.00 +0.025 C ATOM 64 C LIG 1 -8.836 -3.033 0.818 0.00 0.00 +0.065 C ATOM 65 N LIG 1 -7.558 -2.921 0.087 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 -7.103 -2.057 0.385 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 -7.776 -2.848 -1.366 0.00 0.00 +0.101 C ATOM 68 C LIG 1 -8.961 -1.943 -1.827 0.00 0.00 +0.085 C ATOM 69 N LIG 1 -10.232 -2.199 -1.083 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 -10.073 -3.275 -0.086 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 -11.376 -2.486 -1.977 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -11.659 -1.349 -2.959 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -12.215 -0.149 -2.547 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -12.622 0.354 -1.332 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -13.067 1.613 -1.460 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -13.513 2.341 -0.394 0.00 0.00 -0.324 N ATOM 77 H LIG 1 -13.838 3.293 -0.512 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -13.545 1.846 0.888 0.00 0.00 +0.253 A ATOM 79 C LIG 1 -13.062 0.435 1.055 0.00 0.00 +0.023 A ATOM 80 O LIG 1 -13.932 2.527 1.831 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 -13.006 2.127 -2.867 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -12.070 3.331 -2.996 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -14.397 2.462 -3.413 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -12.620 -0.243 -0.026 0.00 0.00 +0.034 A ATOM 85 C LIG 1 -12.414 0.890 -3.580 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -11.367 -1.521 -4.153 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 -13.046 -0.126 2.449 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -14.350 -0.782 2.842 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -15.373 -0.029 3.440 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -16.581 -0.632 3.796 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -16.767 -1.986 3.549 0.00 0.00 +0.123 A ATOM 92 F LIG 1 -17.926 -2.567 3.889 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -15.770 -2.750 2.952 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -14.561 -2.148 2.597 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 69 71 ENDBRANCH 62 68 ENDBRANCH 56 62 ENDBRANCH 52 58 ENDBRANCH 51 54 ENDBRANCH 1 51 TORSDOF 18