REMARK Name = BDB050847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.110 -1.217 1.060 0.00 0.00 -0.490 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -4.127 0.952 0.904 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -2.781 0.598 1.087 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.373 -0.722 0.897 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -3.313 -1.678 0.496 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.649 -1.329 0.299 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -5.057 -0.015 0.502 0.00 0.00 +0.012 A BRANCH 2 8 ATOM 8 C LIG 1 -4.515 2.376 1.101 0.00 0.00 +0.212 C ATOM 9 O LIG 1 -3.737 3.254 0.732 0.00 0.00 -0.285 OA BRANCH 8 13 ATOM 10 C LIG 1 -7.640 2.260 2.924 0.00 0.00 +0.099 A ATOM 11 S LIG 1 -7.796 3.956 2.697 0.00 0.00 -0.078 S ATOM 12 C LIG 1 -6.322 3.963 1.823 0.00 0.00 +0.078 A ATOM 13 C LIG 1 -5.793 2.687 1.749 0.00 0.00 +0.118 A ATOM 14 N LIG 1 -6.562 1.721 2.385 0.00 0.00 -0.239 NA BRANCH 10 17 ATOM 15 C LIG 1 -10.107 0.623 1.905 0.00 0.00 +0.237 C ATOM 16 N LIG 1 -9.181 0.385 2.895 0.00 0.00 -0.291 N ATOM 17 C LIG 1 -8.665 1.482 3.719 0.00 0.00 +0.132 C ATOM 18 C LIG 1 -7.998 0.793 4.923 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -8.500 -0.644 4.875 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -8.735 -0.900 3.396 0.00 0.00 +0.108 C ATOM 21 O LIG 1 -10.597 1.747 1.746 0.00 0.00 -0.274 OA BRANCH 15 22 ATOM 22 C LIG 1 -10.466 -0.533 0.940 0.00 0.00 +0.162 C BRANCH 22 23 ATOM 23 C LIG 1 -9.402 -0.648 -0.179 0.00 0.00 +0.018 C ATOM 24 C LIG 1 -9.490 -2.021 -0.872 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -8.718 -2.029 -2.186 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -9.302 -1.033 -3.189 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -10.035 0.136 -2.528 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -9.406 0.521 -1.194 0.00 0.00 +0.006 C ENDBRANCH 22 23 BRANCH 22 30 ATOM 29 C LIG 1 -12.902 -0.679 1.190 0.00 0.00 +0.230 C ATOM 30 N LIG 1 -11.810 -0.282 0.428 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -11.924 0.604 -0.053 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 -12.795 -1.452 2.140 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 -14.243 -0.049 0.739 0.00 0.00 +0.137 C ATOM 34 C LIG 1 -15.174 0.082 1.946 0.00 0.00 +0.034 C BRANCH 33 36 ATOM 35 C LIG 1 -14.226 -0.888 -1.568 0.00 0.00 +0.101 C ATOM 36 N LIG 1 -14.916 -0.879 -0.285 0.00 0.00 -0.309 NA ATOM 37 H LIG 1 -15.861 -0.527 -0.421 0.00 0.00 +0.122 HD ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 22 30 ENDBRANCH 15 22 ENDBRANCH 10 17 ENDBRANCH 8 13 ENDBRANCH 2 8 ENDBRANCH 1 4 BRANCH 1 38 ATOM 38 C LIG 1 -0.049 -0.325 1.410 0.00 0.00 +0.257 C BRANCH 38 39 ATOM 39 C LIG 1 0.550 0.355 0.172 0.00 0.00 +0.201 C BRANCH 39 40 ATOM 40 O LIG 1 1.148 -0.567 -0.749 0.00 0.00 -0.374 OA BRANCH 40 41 ATOM 41 C LIG 1 2.415 -1.069 -0.325 0.00 0.00 +0.188 C BRANCH 41 42 ATOM 42 C LIG 1 3.057 -1.844 -1.478 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 O LIG 1 4.345 -2.382 -1.182 0.00 0.00 -0.376 OA BRANCH 43 44 ATOM 44 C LIG 1 5.378 -1.444 -0.884 0.00 0.00 +0.178 C BRANCH 44 45 ATOM 45 C LIG 1 5.669 -0.439 -2.004 0.00 0.00 +0.132 C BRANCH 45 46 ATOM 46 N LIG 1 6.673 0.539 -1.628 0.00 0.00 -0.309 N ATOM 47 H LIG 1 6.383 1.298 -1.024 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 8.019 0.279 -1.788 0.00 0.00 +0.244 C ATOM 49 O LIG 1 8.451 -0.763 -2.268 0.00 0.00 -0.270 OA BRANCH 48 50 ATOM 50 C LIG 1 8.968 1.317 -1.292 0.00 0.00 +0.037 A ATOM 51 C LIG 1 10.287 0.928 -1.007 0.00 0.00 +0.023 A ATOM 52 C LIG 1 11.238 1.849 -0.533 0.00 0.00 +0.001 A ATOM 53 C LIG 1 10.818 3.178 -0.340 0.00 0.00 +0.010 A ATOM 54 C LIG 1 9.515 3.579 -0.639 0.00 0.00 +0.001 A ATOM 55 C LIG 1 8.593 2.653 -1.123 0.00 0.00 +0.013 A BRANCH 52 56 ATOM 56 C LIG 1 12.630 1.451 -0.251 0.00 0.00 +0.076 A ATOM 57 N LIG 1 13.179 1.984 0.859 0.00 0.00 -0.235 NA ATOM 58 C LIG 1 14.448 1.643 1.108 0.00 0.00 +0.223 A ATOM 59 N LIG 1 15.213 0.842 0.358 0.00 0.00 -0.221 NA ATOM 60 C LIG 1 14.654 0.320 -0.744 0.00 0.00 +0.127 A ATOM 61 C LIG 1 13.343 0.609 -1.085 0.00 0.00 +0.072 A BRANCH 60 62 ATOM 62 N LIG 1 15.392 -0.492 -1.639 0.00 0.00 -0.299 N ATOM 63 H LIG 1 14.834 -1.278 -1.949 0.00 0.00 +0.154 HD BRANCH 62 64 ATOM 64 C LIG 1 16.771 -0.774 -1.685 0.00 0.00 +0.033 A ATOM 65 C LIG 1 17.746 0.010 -1.064 0.00 0.00 +0.027 A ATOM 66 C LIG 1 19.114 -0.275 -1.195 0.00 0.00 +0.048 A ATOM 67 C LIG 1 19.538 -1.344 -1.979 0.00 0.00 +0.130 A ATOM 68 C LIG 1 18.580 -2.108 -2.643 0.00 0.00 +0.048 A ATOM 69 C LIG 1 17.217 -1.822 -2.505 0.00 0.00 +0.027 A BRANCH 67 70 ATOM 70 O LIG 1 20.828 -1.734 -2.194 0.00 0.00 -0.406 OA BRANCH 70 71 ATOM 71 C LIG 1 21.836 -1.115 -1.410 0.00 0.00 +0.575 C ATOM 72 F LIG 1 21.599 -1.278 -0.090 0.00 0.00 -0.133 F ATOM 73 F LIG 1 23.025 -1.690 -1.700 0.00 0.00 -0.133 F ATOM 74 F LIG 1 21.938 0.202 -1.692 0.00 0.00 -0.133 F ENDBRANCH 70 71 ENDBRANCH 67 70 ENDBRANCH 62 64 ENDBRANCH 60 62 ENDBRANCH 52 56 ENDBRANCH 48 50 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 24