REMARK Name = BDB042201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.411 -2.004 1.521 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.850 -1.021 2.347 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.535 -0.876 2.445 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.391 -1.700 1.701 0.00 0.00 -0.039 A ATOM 5 C LIG 1 0.830 -2.692 0.885 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.556 -2.846 0.799 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.890 -1.512 1.772 0.00 0.00 +0.131 C BRANCH 7 8 ATOM 8 C LIG 1 3.391 -0.178 1.218 0.00 0.00 +0.220 C ATOM 9 N LIG 1 4.754 0.100 1.373 0.00 0.00 -0.299 N ATOM 10 C LIG 1 5.759 -0.933 1.654 0.00 0.00 +0.126 C ATOM 11 C LIG 1 7.106 -0.351 2.166 0.00 0.00 +0.071 C ATOM 12 C LIG 1 8.107 -1.477 2.447 0.00 0.00 +0.026 C ATOM 13 N LIG 1 7.653 0.752 1.317 0.00 0.00 -0.295 NA ATOM 14 C LIG 1 6.596 1.787 1.238 0.00 0.00 +0.103 C ATOM 15 C LIG 1 5.244 1.300 0.694 0.00 0.00 +0.123 C ATOM 16 O LIG 1 2.640 0.632 0.672 0.00 0.00 -0.275 OA BRANCH 13 17 ATOM 17 C LIG 1 8.138 0.296 -0.007 0.00 0.00 +0.105 C BRANCH 17 18 ATOM 18 C LIG 1 9.037 1.266 -0.861 0.00 0.00 +0.085 C ATOM 19 N LIG 1 10.129 2.036 -0.200 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 9.698 3.369 0.234 0.00 0.00 +0.103 C ATOM 21 C LIG 1 9.096 4.209 -0.940 0.00 0.00 +0.065 C ATOM 22 C LIG 1 10.029 5.369 -1.305 0.00 0.00 +0.025 C ATOM 23 N LIG 1 8.852 3.422 -2.173 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 9.769 3.160 -2.539 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 8.174 2.163 -1.803 0.00 0.00 +0.101 C BRANCH 19 26 ATOM 26 C LIG 1 10.893 1.312 0.815 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 C LIG 1 11.832 0.331 0.118 0.00 0.00 +0.155 C ATOM 28 O LIG 1 11.732 -0.887 0.284 0.00 0.00 -0.295 OA BRANCH 27 29 ATOM 29 C LIG 1 12.884 0.967 -0.795 0.00 0.00 +0.089 C ATOM 30 C LIG 1 14.255 0.386 -0.698 0.00 0.00 -0.017 A ATOM 31 C LIG 1 14.814 0.269 -1.907 0.00 0.00 +0.029 A ATOM 32 N LIG 1 16.100 -0.165 -2.047 0.00 0.00 -0.325 N ATOM 33 H LIG 1 16.533 -0.225 -2.958 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 16.905 -0.498 -0.976 0.00 0.00 +0.252 A ATOM 35 C LIG 1 16.261 -0.417 0.383 0.00 0.00 +0.022 A ATOM 36 O LIG 1 18.080 -0.819 -1.127 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 13.918 0.711 -3.027 0.00 0.00 +0.007 C ATOM 38 C LIG 1 14.312 2.112 -3.520 0.00 0.00 +0.017 C ATOM 39 C LIG 1 13.870 -0.270 -4.200 0.00 0.00 +0.017 C ATOM 40 C LIG 1 14.991 0.030 0.482 0.00 0.00 +0.015 A ATOM 41 C LIG 1 12.555 0.749 -2.285 0.00 0.00 +0.028 C BRANCH 35 42 ATOM 42 C LIG 1 17.101 -0.790 1.569 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 17.215 -2.282 1.790 0.00 0.00 -0.043 A ATOM 44 C LIG 1 16.198 -2.988 2.454 0.00 0.00 +0.007 A ATOM 45 C LIG 1 16.312 -4.365 2.651 0.00 0.00 +0.038 A ATOM 46 C LIG 1 17.435 -5.036 2.176 0.00 0.00 +0.123 A ATOM 47 F LIG 1 17.542 -6.358 2.362 0.00 0.00 -0.205 F ATOM 48 C LIG 1 18.445 -4.357 1.508 0.00 0.00 +0.038 A ATOM 49 C LIG 1 18.335 -2.981 1.314 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 50 ATOM 50 C LIG 1 -2.914 -2.134 1.404 0.00 0.00 +0.131 C BRANCH 50 56 ATOM 51 N LIG 1 -7.058 -0.062 0.274 0.00 0.00 -0.295 NA ATOM 52 C LIG 1 -7.231 -1.397 0.856 0.00 0.00 +0.071 C ATOM 53 C LIG 1 -7.933 -1.444 2.220 0.00 0.00 +0.026 C ATOM 54 C LIG 1 -5.828 -2.076 1.014 0.00 0.00 +0.126 C ATOM 55 N LIG 1 -4.883 -1.743 -0.062 0.00 0.00 -0.299 N ATOM 56 C LIG 1 -3.497 -1.743 0.045 0.00 0.00 +0.220 C ATOM 57 O LIG 1 -2.782 -1.452 -0.917 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -5.510 -1.295 -1.299 0.00 0.00 +0.123 C ATOM 59 C LIG 1 -6.408 -0.066 -1.043 0.00 0.00 +0.103 C BRANCH 51 60 ATOM 60 C LIG 1 -8.040 0.991 0.497 0.00 0.00 +0.105 C BRANCH 60 66 ATOM 61 C LIG 1 -11.793 0.180 -2.976 0.00 0.00 +0.025 C ATOM 62 C LIG 1 -10.399 -0.332 -2.606 0.00 0.00 +0.065 C ATOM 63 N LIG 1 -9.373 0.699 -2.794 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 -9.510 1.188 -3.677 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 -9.344 1.662 -1.689 0.00 0.00 +0.101 C ATOM 66 C LIG 1 -9.429 1.113 -0.227 0.00 0.00 +0.085 C ATOM 67 N LIG 1 -10.320 -0.062 -0.027 0.00 0.00 -0.289 NA ATOM 68 C LIG 1 -10.317 -0.962 -1.193 0.00 0.00 +0.103 C BRANCH 67 69 ATOM 69 C LIG 1 -11.689 0.326 0.366 0.00 0.00 +0.159 C BRANCH 69 70 ATOM 70 C LIG 1 -11.756 0.867 1.809 0.00 0.00 +0.155 C ATOM 71 O LIG 1 -10.859 0.693 2.641 0.00 0.00 -0.295 OA BRANCH 70 72 ATOM 72 C LIG 1 -12.989 1.683 2.212 0.00 0.00 +0.089 C ATOM 73 C LIG 1 -14.263 1.178 1.636 0.00 0.00 -0.017 A ATOM 74 C LIG 1 -14.870 2.083 0.867 0.00 0.00 +0.029 A ATOM 75 N LIG 1 -16.031 1.781 0.218 0.00 0.00 -0.325 N ATOM 76 H LIG 1 -16.500 2.468 -0.360 0.00 0.00 +0.169 HD ATOM 77 C LIG 1 -16.632 0.542 0.285 0.00 0.00 +0.252 A ATOM 78 C LIG 1 -15.934 -0.487 1.133 0.00 0.00 +0.022 A ATOM 79 O LIG 1 -17.674 0.298 -0.314 0.00 0.00 -0.268 OA ATOM 80 C LIG 1 -14.170 3.406 0.814 0.00 0.00 +0.007 C ATOM 81 C LIG 1 -15.023 4.511 1.450 0.00 0.00 +0.017 C ATOM 82 C LIG 1 -13.787 3.800 -0.617 0.00 0.00 +0.017 C ATOM 83 C LIG 1 -14.820 -0.133 1.804 0.00 0.00 +0.015 A ATOM 84 C LIG 1 -12.898 3.131 1.675 0.00 0.00 +0.028 C BRANCH 78 85 ATOM 85 C LIG 1 -16.529 -1.867 1.174 0.00 0.00 +0.075 C BRANCH 85 86 ATOM 86 C LIG 1 -15.963 -2.747 0.077 0.00 0.00 -0.043 A ATOM 87 C LIG 1 -16.587 -2.805 -1.179 0.00 0.00 +0.007 A ATOM 88 C LIG 1 -16.031 -3.561 -2.209 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -14.844 -4.253 -1.988 0.00 0.00 +0.123 A ATOM 90 F LIG 1 -14.297 -4.959 -2.986 0.00 0.00 -0.205 F ATOM 91 C LIG 1 -14.211 -4.215 -0.752 0.00 0.00 +0.038 A ATOM 92 C LIG 1 -14.769 -3.460 0.280 0.00 0.00 +0.007 A ENDBRANCH 85 86 ENDBRANCH 78 85 ENDBRANCH 70 72 ENDBRANCH 69 70 ENDBRANCH 67 69 ENDBRANCH 60 66 ENDBRANCH 51 60 ENDBRANCH 50 56 ENDBRANCH 1 50 TORSDOF 18