REMARK Name = BDB057747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.777 -1.266 0.219 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -0.408 -1.109 0.110 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.927 -0.894 -0.020 0.00 0.00 -0.012 C ATOM 4 C LIG 1 -3.110 -0.712 -0.100 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 -4.553 -0.475 -0.165 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 -5.065 -0.305 1.156 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 -5.456 1.056 1.466 0.00 0.00 +0.148 C ATOM 8 C LIG 1 -6.359 1.035 2.740 0.00 0.00 +0.133 C ATOM 9 C LIG 1 -5.334 1.139 3.835 0.00 0.00 -0.021 A ATOM 10 C LIG 1 -4.129 1.643 3.327 0.00 0.00 -0.040 A ATOM 11 C LIG 1 -3.043 1.874 4.155 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.173 1.579 5.513 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -4.381 1.079 6.026 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.475 0.862 5.186 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -4.234 1.913 1.854 0.00 0.00 +0.069 C BRANCH 8 16 ATOM 16 N LIG 1 -7.159 -0.170 2.818 0.00 0.00 -0.304 N ATOM 17 H LIG 1 -6.604 -1.004 2.960 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -8.240 -0.287 1.968 0.00 0.00 +0.234 C ATOM 19 O LIG 1 -8.735 0.686 1.394 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 -8.852 -1.702 1.876 0.00 0.00 +0.162 C ATOM 21 N LIG 1 -9.744 -1.892 0.730 0.00 0.00 -0.288 N ATOM 22 C LIG 1 -9.263 -1.427 -0.517 0.00 0.00 +0.237 C ATOM 23 O LIG 1 -8.069 -1.394 -0.802 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -10.042 -3.311 0.704 0.00 0.00 +0.109 C ATOM 25 C LIG 1 -8.746 -3.997 1.150 0.00 0.00 +0.021 C ATOM 26 C LIG 1 -7.917 -2.904 1.837 0.00 0.00 +0.033 C BRANCH 22 27 ATOM 27 C LIG 1 -10.398 -0.825 -1.376 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 N LIG 1 -10.724 0.477 -0.784 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -10.069 0.843 -0.092 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -11.973 1.036 -0.911 0.00 0.00 +0.230 C ATOM 31 O LIG 1 -12.851 0.511 -1.599 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -12.184 2.418 -0.229 0.00 0.00 +0.137 C ATOM 33 C LIG 1 -11.459 2.601 1.103 0.00 0.00 +0.034 C BRANCH 32 34 ATOM 34 N LIG 1 -13.641 2.708 -0.127 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 -14.052 2.416 -1.021 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 -14.314 1.955 0.927 0.00 0.00 +0.101 C ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -10.092 -0.714 -2.887 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -8.965 0.265 -3.238 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -9.817 -2.088 -3.504 0.00 0.00 +0.009 C ENDBRANCH 27 37 ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 8 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 40 ATOM 40 C LIG 1 2.223 -1.446 0.354 0.00 0.00 +0.249 C BRANCH 40 41 ATOM 41 O LIG 1 2.890 -1.156 -0.875 0.00 0.00 -0.362 OA BRANCH 41 43 ATOM 42 C LIG 1 4.477 0.700 -1.249 0.00 0.00 +0.133 C ATOM 43 C LIG 1 2.985 0.263 -1.150 0.00 0.00 +0.148 C ATOM 44 C LIG 1 2.363 0.532 -2.535 0.00 0.00 +0.069 C ATOM 45 C LIG 1 3.553 0.426 -3.441 0.00 0.00 -0.040 A ATOM 46 C LIG 1 3.556 0.292 -4.820 0.00 0.00 +0.004 A ATOM 47 C LIG 1 4.785 0.252 -5.482 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.986 0.359 -4.764 0.00 0.00 +0.000 A ATOM 49 C LIG 1 5.973 0.504 -3.375 0.00 0.00 +0.006 A ATOM 50 C LIG 1 4.749 0.525 -2.721 0.00 0.00 -0.021 A BRANCH 42 52 ATOM 51 C LIG 1 6.501 0.381 0.122 0.00 0.00 +0.234 C ATOM 52 N LIG 1 5.344 -0.123 -0.429 0.00 0.00 -0.304 N ATOM 53 H LIG 1 5.287 -1.115 -0.629 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 6.748 1.584 0.168 0.00 0.00 -0.274 OA BRANCH 51 57 ATOM 55 C LIG 1 9.641 -0.077 -0.092 0.00 0.00 +0.237 C ATOM 56 N LIG 1 8.757 -0.173 0.957 0.00 0.00 -0.288 N ATOM 57 C LIG 1 7.414 -0.698 0.745 0.00 0.00 +0.162 C ATOM 58 C LIG 1 6.933 -1.078 2.144 0.00 0.00 +0.033 C ATOM 59 C LIG 1 7.667 -0.086 3.044 0.00 0.00 +0.021 C ATOM 60 C LIG 1 9.023 0.063 2.367 0.00 0.00 +0.109 C ATOM 61 O LIG 1 9.345 -0.477 -1.224 0.00 0.00 -0.274 OA BRANCH 55 62 ATOM 62 C LIG 1 11.002 0.602 0.171 0.00 0.00 +0.162 C BRANCH 62 64 ATOM 63 C LIG 1 13.167 -0.403 -0.540 0.00 0.00 +0.230 C ATOM 64 N LIG 1 11.931 0.113 -0.848 0.00 0.00 -0.302 N ATOM 65 H LIG 1 11.524 -0.053 -1.762 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 13.628 -0.357 0.601 0.00 0.00 -0.274 OA BRANCH 63 67 ATOM 67 C LIG 1 13.966 -0.958 -1.750 0.00 0.00 +0.137 C ATOM 68 C LIG 1 13.178 -1.982 -2.566 0.00 0.00 +0.034 C BRANCH 67 70 ATOM 69 C LIG 1 15.255 -2.762 -0.657 0.00 0.00 +0.101 C ATOM 70 N LIG 1 15.296 -1.458 -1.312 0.00 0.00 -0.309 NA ATOM 71 H LIG 1 15.649 -0.782 -0.626 0.00 0.00 +0.122 HD ENDBRANCH 67 70 ENDBRANCH 63 67 ENDBRANCH 62 64 BRANCH 62 72 ATOM 72 C LIG 1 10.870 2.143 0.153 0.00 0.00 +0.012 C ATOM 73 C LIG 1 12.155 2.813 0.649 0.00 0.00 +0.009 C ATOM 74 C LIG 1 10.493 2.707 -1.222 0.00 0.00 +0.009 C ENDBRANCH 62 72 ENDBRANCH 55 62 ENDBRANCH 51 57 ENDBRANCH 42 52 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 21