REMARK Name = BDB042197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.561 0.237 1.295 0.00 0.00 -0.368 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.054 1.554 1.076 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 -0.287 1.897 -0.379 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 -1.112 0.951 -1.060 0.00 0.00 -0.368 OA BRANCH 4 5 ATOM 5 C LIG 1 -2.304 0.556 -0.402 0.00 0.00 +0.255 C BRANCH 5 6 ATOM 6 C LIG 1 -3.325 1.611 0.101 0.00 0.00 +0.241 C ATOM 7 N LIG 1 -4.561 1.136 0.559 0.00 0.00 -0.297 N ATOM 8 C LIG 1 -4.868 -0.292 0.687 0.00 0.00 +0.126 C ATOM 9 C LIG 1 -6.295 -0.639 1.174 0.00 0.00 +0.071 C ATOM 10 C LIG 1 -6.300 -0.871 2.695 0.00 0.00 +0.026 C ATOM 11 N LIG 1 -7.329 0.346 0.791 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 -6.948 1.672 1.324 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.497 2.129 1.095 0.00 0.00 +0.123 C ATOM 14 O LIG 1 -3.065 2.816 0.102 0.00 0.00 -0.273 OA BRANCH 11 15 ATOM 15 C LIG 1 -7.558 0.443 -0.672 0.00 0.00 +0.105 C BRANCH 15 16 ATOM 16 C LIG 1 -8.300 -0.720 -1.427 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -9.496 -1.382 -0.828 0.00 0.00 -0.289 NA ATOM 18 C LIG 1 -9.193 -2.744 -0.363 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -8.624 -3.660 -1.491 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -9.744 -4.491 -2.126 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -7.921 -2.933 -2.574 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -8.637 -2.594 -3.221 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -7.270 -1.738 -2.017 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -10.257 -0.625 0.178 0.00 0.00 +0.159 C BRANCH 24 25 ATOM 25 C LIG 1 -10.803 0.718 -0.334 0.00 0.00 +0.155 C ATOM 26 O LIG 1 -10.725 1.077 -1.516 0.00 0.00 -0.295 OA BRANCH 25 27 ATOM 27 C LIG 1 -11.572 1.601 0.654 0.00 0.00 +0.088 C ATOM 28 C LIG 1 -12.941 1.062 0.892 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -13.088 0.617 2.141 0.00 0.00 +0.023 A ATOM 30 N LIG 1 -14.269 0.096 2.568 0.00 0.00 -0.326 N ATOM 31 H LIG 1 -14.383 -0.242 3.515 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -15.382 0.003 1.756 0.00 0.00 +0.252 A ATOM 33 C LIG 1 -15.229 0.530 0.351 0.00 0.00 +0.022 A ATOM 34 O LIG 1 -16.430 -0.488 2.162 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -11.866 0.769 2.969 0.00 0.00 +0.054 C ATOM 36 C LIG 1 -14.033 1.017 -0.038 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -11.000 1.682 2.082 0.00 0.00 +0.022 C BRANCH 33 38 ATOM 38 C LIG 1 -16.424 0.437 -0.554 0.00 0.00 +0.075 C BRANCH 38 39 ATOM 39 C LIG 1 -17.314 1.659 -0.476 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -17.126 2.730 -1.364 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -17.933 3.864 -1.280 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -18.921 3.932 -0.306 0.00 0.00 +0.123 A ATOM 43 F LIG 1 -19.694 5.022 -0.222 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -19.121 2.886 0.587 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -18.314 1.751 0.505 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 1.643 -0.159 0.471 0.00 0.00 +0.255 C BRANCH 46 52 ATOM 47 N LIG 1 6.320 -0.665 -1.631 0.00 0.00 -0.295 NA ATOM 48 C LIG 1 5.138 -1.534 -1.810 0.00 0.00 +0.071 C ATOM 49 C LIG 1 4.974 -2.109 -3.225 0.00 0.00 +0.026 C ATOM 50 C LIG 1 3.781 -0.841 -1.442 0.00 0.00 +0.126 C ATOM 51 N LIG 1 3.897 0.303 -0.536 0.00 0.00 -0.297 N ATOM 52 C LIG 1 2.921 0.709 0.370 0.00 0.00 +0.241 C ATOM 53 O LIG 1 3.068 1.727 1.050 0.00 0.00 -0.273 OA ATOM 54 C LIG 1 5.009 1.221 -0.779 0.00 0.00 +0.123 C ATOM 55 C LIG 1 5.998 0.744 -1.857 0.00 0.00 +0.103 C BRANCH 47 56 ATOM 56 C LIG 1 7.601 -1.094 -2.201 0.00 0.00 +0.105 C BRANCH 56 62 ATOM 57 C LIG 1 9.808 -5.739 0.484 0.00 0.00 +0.025 C ATOM 58 C LIG 1 9.471 -4.452 -0.267 0.00 0.00 +0.065 C ATOM 59 N LIG 1 8.697 -4.801 -1.473 0.00 0.00 -0.311 NA ATOM 60 H LIG 1 9.349 -5.112 -2.192 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 7.910 -3.657 -1.971 0.00 0.00 +0.101 C ATOM 62 C LIG 1 8.365 -2.257 -1.469 0.00 0.00 +0.085 C ATOM 63 N LIG 1 8.297 -2.199 0.013 0.00 0.00 -0.287 NA ATOM 64 C LIG 1 8.748 -3.443 0.665 0.00 0.00 +0.103 C BRANCH 63 65 ATOM 65 C LIG 1 8.844 -0.976 0.627 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 10.334 -0.718 0.310 0.00 0.00 +0.234 C ATOM 67 N LIG 1 10.708 0.615 0.140 0.00 0.00 -0.268 N ATOM 68 C LIG 1 11.972 1.080 -0.152 0.00 0.00 +0.057 A ATOM 69 C LIG 1 12.005 2.416 -0.214 0.00 0.00 +0.048 A ATOM 70 N LIG 1 13.156 3.096 -0.494 0.00 0.00 -0.324 N ATOM 71 H LIG 1 13.170 4.106 -0.549 0.00 0.00 +0.169 HD ATOM 72 C LIG 1 14.357 2.460 -0.729 0.00 0.00 +0.253 A ATOM 73 C LIG 1 14.344 0.960 -0.626 0.00 0.00 +0.023 A ATOM 74 O LIG 1 15.368 3.092 -1.014 0.00 0.00 -0.268 OA ATOM 75 C LIG 1 10.673 3.049 0.053 0.00 0.00 +0.023 C ATOM 76 C LIG 1 10.705 3.924 1.310 0.00 0.00 +0.019 C ATOM 77 C LIG 1 10.167 3.848 -1.151 0.00 0.00 +0.019 C ATOM 78 C LIG 1 13.178 0.330 -0.370 0.00 0.00 +0.034 A ATOM 79 C LIG 1 9.803 1.782 0.277 0.00 0.00 +0.126 C ATOM 80 O LIG 1 11.133 -1.656 0.242 0.00 0.00 -0.274 OA BRANCH 73 81 ATOM 81 C LIG 1 15.639 0.239 -0.868 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 16.459 0.058 0.391 0.00 0.00 -0.043 A ATOM 83 C LIG 1 16.305 -1.092 1.183 0.00 0.00 +0.007 A ATOM 84 C LIG 1 17.049 -1.250 2.353 0.00 0.00 +0.038 A ATOM 85 C LIG 1 17.940 -0.254 2.736 0.00 0.00 +0.123 A ATOM 86 F LIG 1 18.651 -0.403 3.861 0.00 0.00 -0.205 F ATOM 87 C LIG 1 18.100 0.896 1.971 0.00 0.00 +0.038 A ATOM 88 C LIG 1 17.360 1.053 0.798 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 73 81 ENDBRANCH 65 66 ENDBRANCH 63 65 ENDBRANCH 56 62 ENDBRANCH 47 56 ENDBRANCH 46 52 ENDBRANCH 1 46 TORSDOF 20