REMARK Name = BDB042267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.178 -1.032 0.424 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.034 -1.463 0.979 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.142 -1.755 0.171 0.00 0.00 +0.132 A ATOM 4 C LIG 1 1.030 -1.641 -1.234 0.00 0.00 +0.024 A ATOM 5 C LIG 1 -0.189 -1.189 -1.771 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -1.275 -0.873 -0.953 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.128 -1.986 -2.157 0.00 0.00 -0.014 A ATOM 8 C LIG 1 2.661 -1.026 -3.032 0.00 0.00 +0.008 A ATOM 9 C LIG 1 3.697 -1.349 -3.912 0.00 0.00 +0.001 A ATOM 10 C LIG 1 4.213 -2.642 -3.936 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.688 -3.615 -3.088 0.00 0.00 +0.001 A ATOM 12 C LIG 1 2.653 -3.289 -2.206 0.00 0.00 +0.008 A ENDBRANCH 4 7 BRANCH 3 13 ATOM 13 O LIG 1 2.375 -2.122 0.658 0.00 0.00 -0.489 OA BRANCH 13 14 ATOM 14 C LIG 1 2.507 -2.335 2.063 0.00 0.00 +0.261 C BRANCH 14 15 ATOM 15 C LIG 1 3.965 -2.643 2.463 0.00 0.00 +0.170 C ATOM 16 O LIG 1 4.413 -3.848 1.816 0.00 0.00 -0.371 OA ATOM 17 C LIG 1 5.595 -3.673 1.031 0.00 0.00 +0.175 C ATOM 18 C LIG 1 5.549 -2.391 0.195 0.00 0.00 +0.112 C ATOM 19 N LIG 1 5.567 -1.179 1.034 0.00 0.00 -0.296 NA ATOM 20 C LIG 1 4.930 -1.433 2.337 0.00 0.00 +0.119 C BRANCH 19 21 ATOM 21 C LIG 1 4.984 -0.012 0.338 0.00 0.00 +0.104 C BRANCH 21 22 ATOM 22 C LIG 1 5.639 0.371 -1.030 0.00 0.00 +0.085 C ATOM 23 N LIG 1 7.132 0.461 -1.034 0.00 0.00 -0.287 NA ATOM 24 C LIG 1 7.560 0.833 -2.405 0.00 0.00 +0.103 C ATOM 25 C LIG 1 6.886 2.110 -2.974 0.00 0.00 +0.065 C ATOM 26 C LIG 1 7.319 2.334 -4.421 0.00 0.00 +0.025 C ATOM 27 N LIG 1 5.415 2.028 -2.933 0.00 0.00 -0.311 NA ATOM 28 H LIG 1 5.013 2.926 -3.197 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 4.950 1.653 -1.589 0.00 0.00 +0.101 C BRANCH 23 30 ATOM 30 C LIG 1 7.649 1.395 -0.012 0.00 0.00 +0.181 C BRANCH 30 31 ATOM 31 C LIG 1 9.186 1.391 0.040 0.00 0.00 +0.234 C ATOM 32 N LIG 1 9.792 0.285 0.625 0.00 0.00 -0.268 N ATOM 33 C LIG 1 11.139 0.083 0.810 0.00 0.00 +0.057 A ATOM 34 C LIG 1 11.386 -1.088 1.406 0.00 0.00 +0.048 A ATOM 35 N LIG 1 12.658 -1.488 1.704 0.00 0.00 -0.324 N ATOM 36 H LIG 1 12.836 -2.377 2.151 0.00 0.00 +0.169 HD ATOM 37 C LIG 1 13.767 -0.717 1.422 0.00 0.00 +0.253 A ATOM 38 C LIG 1 13.500 0.611 0.766 0.00 0.00 +0.023 A ATOM 39 O LIG 1 14.902 -1.104 1.682 0.00 0.00 -0.268 OA ATOM 40 C LIG 1 10.139 -1.871 1.695 0.00 0.00 +0.023 C ATOM 41 C LIG 1 9.941 -2.096 3.198 0.00 0.00 +0.019 C ATOM 42 C LIG 1 10.117 -3.207 0.945 0.00 0.00 +0.019 C ATOM 43 C LIG 1 12.229 0.953 0.468 0.00 0.00 +0.034 A ATOM 44 C LIG 1 9.064 -0.901 1.132 0.00 0.00 +0.126 C ATOM 45 O LIG 1 9.800 2.356 -0.424 0.00 0.00 -0.274 OA BRANCH 38 46 ATOM 46 C LIG 1 14.683 1.475 0.437 0.00 0.00 +0.075 C BRANCH 46 47 ATOM 47 C LIG 1 15.076 2.389 1.577 0.00 0.00 -0.043 A ATOM 48 C LIG 1 16.053 1.990 2.502 0.00 0.00 +0.007 A ATOM 49 C LIG 1 16.395 2.819 3.570 0.00 0.00 +0.038 A ATOM 50 C LIG 1 15.757 4.046 3.717 0.00 0.00 +0.123 A ATOM 51 F LIG 1 16.084 4.842 4.743 0.00 0.00 -0.205 F ATOM 52 C LIG 1 14.781 4.456 2.816 0.00 0.00 +0.038 A ATOM 53 C LIG 1 14.437 3.628 1.747 0.00 0.00 +0.007 A ENDBRANCH 46 47 ENDBRANCH 38 46 ENDBRANCH 30 31 ENDBRANCH 23 30 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 1 54 ATOM 54 O LIG 1 -2.168 -0.780 1.333 0.00 0.00 -0.489 OA BRANCH 54 55 ATOM 55 C LIG 1 -3.525 -0.723 0.867 0.00 0.00 +0.261 C BRANCH 55 58 ATOM 56 N LIG 1 -6.044 0.592 -0.731 0.00 0.00 -0.296 NA ATOM 57 C LIG 1 -5.595 0.768 0.663 0.00 0.00 +0.119 C ATOM 58 C LIG 1 -4.060 0.719 0.892 0.00 0.00 +0.170 C ATOM 59 O LIG 1 -3.308 1.534 -0.033 0.00 0.00 -0.371 OA ATOM 60 C LIG 1 -4.100 2.114 -1.070 0.00 0.00 +0.175 C ATOM 61 C LIG 1 -5.038 1.075 -1.691 0.00 0.00 +0.112 C BRANCH 56 62 ATOM 62 C LIG 1 -6.565 -0.751 -1.020 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 -9.384 -2.470 -5.781 0.00 0.00 +0.025 C ATOM 64 C LIG 1 -8.938 -2.269 -4.335 0.00 0.00 +0.065 C ATOM 65 N LIG 1 -7.537 -2.699 -4.208 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 -7.478 -3.702 -4.386 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 -7.054 -2.417 -2.847 0.00 0.00 +0.101 C ATOM 68 C LIG 1 -7.228 -0.922 -2.426 0.00 0.00 +0.085 C ATOM 69 N LIG 1 -8.678 -0.554 -2.512 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 -9.132 -0.791 -3.906 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 -8.956 0.847 -2.119 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -9.436 0.977 -0.655 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -10.632 0.344 -0.315 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -11.300 0.439 0.886 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -12.471 -0.210 0.856 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -13.318 -0.222 1.927 0.00 0.00 -0.324 N ATOM 77 H LIG 1 -14.205 -0.709 1.890 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -13.036 0.431 3.108 0.00 0.00 +0.253 A ATOM 79 C LIG 1 -11.724 1.165 3.159 0.00 0.00 +0.023 A ATOM 80 O LIG 1 -13.811 0.394 4.058 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 -12.740 -0.869 -0.464 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -13.979 -0.283 -1.156 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -12.870 -2.390 -0.323 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -10.907 1.132 2.083 0.00 0.00 +0.034 A ATOM 85 C LIG 1 -11.443 -0.488 -1.231 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -8.813 1.699 0.131 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 -11.378 1.867 4.441 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -11.925 3.277 4.512 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -13.168 3.529 5.114 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -13.678 4.827 5.166 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -12.949 5.869 4.610 0.00 0.00 +0.123 A ATOM 92 F LIG 1 -13.440 7.114 4.658 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -11.723 5.641 3.998 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -11.209 4.346 3.947 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 55 58 ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 19