REMARK Name = BDB042192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.084 -0.933 1.265 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.900 -1.202 2.409 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -2.364 -0.874 2.096 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -3.043 -1.942 1.231 0.00 0.00 +0.009 C BRANCH 4 5 ATOM 5 C LIG 1 -4.519 -1.623 0.962 0.00 0.00 +0.096 C BRANCH 5 6 ATOM 6 C LIG 1 -4.737 -0.650 -0.190 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -6.054 -0.303 -0.466 0.00 0.00 -0.299 N ATOM 8 C LIG 1 -6.350 0.500 -1.650 0.00 0.00 +0.126 C ATOM 9 C LIG 1 -7.450 1.565 -1.388 0.00 0.00 +0.071 C ATOM 10 C LIG 1 -8.073 2.000 -2.716 0.00 0.00 +0.026 C ATOM 11 N LIG 1 -8.566 1.152 -0.486 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 -8.553 -0.314 -0.291 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -7.214 -0.897 0.201 0.00 0.00 +0.123 C ATOM 14 O LIG 1 -3.797 -0.209 -0.847 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 -8.494 1.900 0.795 0.00 0.00 +0.105 C BRANCH 15 16 ATOM 16 C LIG 1 -9.735 1.798 1.752 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -11.005 2.436 1.302 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -10.901 3.906 1.312 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -10.480 4.480 2.692 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -11.622 4.378 3.711 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -9.241 3.860 3.207 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -8.472 4.149 2.600 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -9.343 2.389 3.149 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -11.545 1.964 0.017 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -12.029 0.496 0.030 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -12.661 0.081 -1.148 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -13.304 -1.118 -1.364 0.00 0.00 +0.057 A ATOM 28 C LIG 1 -13.828 -1.181 -2.594 0.00 0.00 +0.048 A ATOM 29 N LIG 1 -14.527 -2.275 -3.023 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -14.915 -2.317 -3.955 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -14.754 -3.372 -2.220 0.00 0.00 +0.253 A ATOM 32 C LIG 1 -14.194 -3.303 -0.825 0.00 0.00 +0.023 A ATOM 33 O LIG 1 -15.365 -4.351 -2.635 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -13.565 0.050 -3.409 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -14.862 0.755 -3.823 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -12.704 -0.260 -4.641 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -13.482 -2.220 -0.458 0.00 0.00 +0.034 A ATOM 38 C LIG 1 -12.776 0.902 -2.377 0.00 0.00 +0.126 C ATOM 39 O LIG 1 -11.893 -0.241 1.008 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 -14.412 -4.489 0.067 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 -15.685 -4.390 0.880 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -15.671 -3.793 2.151 0.00 0.00 +0.007 A ATOM 43 C LIG 1 -16.846 -3.689 2.897 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -18.037 -4.171 2.366 0.00 0.00 +0.123 A ATOM 45 F LIG 1 -19.166 -4.073 3.082 0.00 0.00 -0.205 F ATOM 46 C LIG 1 -18.078 -4.755 1.106 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -16.901 -4.866 0.365 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 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 48 ATOM 48 C LIG 1 0.357 0.562 1.068 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 1.336 0.877 -0.067 0.00 0.00 +0.009 C BRANCH 49 50 ATOM 50 C LIG 1 2.764 0.384 0.187 0.00 0.00 +0.096 C BRANCH 50 56 ATOM 51 N LIG 1 8.060 0.267 -0.351 0.00 0.00 -0.295 NA ATOM 52 C LIG 1 7.456 1.465 -0.974 0.00 0.00 +0.071 C ATOM 53 C LIG 1 7.409 2.604 0.059 0.00 0.00 +0.026 C ATOM 54 C LIG 1 6.053 1.228 -1.589 0.00 0.00 +0.126 C ATOM 55 N LIG 1 5.087 0.660 -0.648 0.00 0.00 -0.299 N ATOM 56 C LIG 1 3.737 0.909 -0.860 0.00 0.00 +0.216 C ATOM 57 O LIG 1 3.343 1.523 -1.851 0.00 0.00 -0.276 OA ATOM 58 C LIG 1 5.643 -0.137 0.448 0.00 0.00 +0.123 C ATOM 59 C LIG 1 7.031 -0.710 0.099 0.00 0.00 +0.103 C BRANCH 51 60 ATOM 60 C LIG 1 9.048 -0.446 -1.203 0.00 0.00 +0.105 C BRANCH 60 66 ATOM 61 C LIG 1 13.339 2.731 -2.482 0.00 0.00 +0.025 C ATOM 62 C LIG 1 11.811 2.632 -2.528 0.00 0.00 +0.065 C ATOM 63 N LIG 1 11.499 1.553 -3.486 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 11.387 1.943 -4.421 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 10.296 0.822 -3.082 0.00 0.00 +0.101 C ATOM 66 C LIG 1 10.416 0.199 -1.649 0.00 0.00 +0.085 C ATOM 67 N LIG 1 11.205 1.026 -0.701 0.00 0.00 -0.287 NA ATOM 68 C LIG 1 11.218 2.436 -1.096 0.00 0.00 +0.103 C BRANCH 67 69 ATOM 69 C LIG 1 10.988 0.767 0.724 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 C LIG 1 12.009 1.478 1.624 0.00 0.00 +0.234 C ATOM 71 N LIG 1 13.374 1.289 1.485 0.00 0.00 -0.268 N ATOM 72 C LIG 1 14.145 0.423 0.749 0.00 0.00 +0.057 A ATOM 73 C LIG 1 15.441 0.751 0.827 0.00 0.00 +0.048 A ATOM 74 N LIG 1 16.411 0.068 0.149 0.00 0.00 -0.324 N ATOM 75 H LIG 1 17.381 0.357 0.182 0.00 0.00 +0.169 HD ATOM 76 C LIG 1 16.129 -0.992 -0.682 0.00 0.00 +0.253 A ATOM 77 C LIG 1 14.694 -1.433 -0.718 0.00 0.00 +0.023 A ATOM 78 O LIG 1 17.007 -1.539 -1.341 0.00 0.00 -0.268 OA ATOM 79 C LIG 1 15.701 1.949 1.692 0.00 0.00 +0.023 C ATOM 80 C LIG 1 16.202 3.137 0.866 0.00 0.00 +0.019 C ATOM 81 C LIG 1 16.674 1.649 2.837 0.00 0.00 +0.019 C ATOM 82 C LIG 1 13.772 -0.729 -0.026 0.00 0.00 +0.034 A ATOM 83 C LIG 1 14.272 2.205 2.226 0.00 0.00 +0.126 C ATOM 84 O LIG 1 11.580 2.263 2.486 0.00 0.00 -0.274 OA BRANCH 77 85 ATOM 85 C LIG 1 14.357 -2.616 -1.583 0.00 0.00 +0.075 C BRANCH 85 86 ATOM 86 C LIG 1 14.669 -3.950 -0.932 0.00 0.00 -0.043 A ATOM 87 C LIG 1 15.902 -4.584 -1.164 0.00 0.00 +0.007 A ATOM 88 C LIG 1 16.190 -5.809 -0.562 0.00 0.00 +0.038 A ATOM 89 C LIG 1 15.249 -6.402 0.270 0.00 0.00 +0.123 A ATOM 90 F LIG 1 15.526 -7.584 0.838 0.00 0.00 -0.205 F ATOM 91 C LIG 1 14.028 -5.791 0.521 0.00 0.00 +0.038 A ATOM 92 C LIG 1 13.736 -4.564 -0.078 0.00 0.00 +0.007 A ENDBRANCH 85 86 ENDBRANCH 77 85 ENDBRANCH 69 70 ENDBRANCH 67 69 ENDBRANCH 60 66 ENDBRANCH 51 60 ENDBRANCH 50 56 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 21