REMARK Name = BDB042276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.219 -0.809 0.962 0.00 0.00 +0.138 A ATOM 2 C LIG 1 0.040 -0.091 0.703 0.00 0.00 +0.101 A ATOM 3 BR LIG 1 0.084 1.795 0.477 0.00 0.00 -0.043 Br ATOM 4 C LIG 1 -1.171 -0.790 0.622 0.00 0.00 +0.138 A ATOM 5 C LIG 1 -1.211 -2.180 0.810 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -0.040 -2.873 1.122 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.170 -2.187 1.200 0.00 0.00 +0.047 A ENDROOT BRANCH 4 8 ATOM 8 O LIG 1 -2.338 -0.175 0.246 0.00 0.00 -0.488 OA BRANCH 8 9 ATOM 9 C LIG 1 -3.145 0.196 1.378 0.00 0.00 +0.262 C BRANCH 9 10 ATOM 10 C LIG 1 -4.598 0.434 0.919 0.00 0.00 +0.170 C ATOM 11 O LIG 1 -4.641 1.586 0.060 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 -5.805 1.642 -0.776 0.00 0.00 +0.175 C ATOM 13 C LIG 1 -6.951 0.715 -0.343 0.00 0.00 +0.112 C ATOM 14 N LIG 1 -6.494 -0.680 -0.369 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 -5.181 -0.845 0.268 0.00 0.00 +0.119 C BRANCH 14 16 ATOM 16 C LIG 1 -7.505 -1.656 0.044 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 -8.555 -1.964 -1.079 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -9.639 -2.916 -0.692 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 -9.110 -4.277 -0.516 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -8.333 -4.808 -1.757 0.00 0.00 +0.065 C ATOM 21 C LIG 1 -9.295 -5.201 -2.887 0.00 0.00 +0.025 C ATOM 22 N LIG 1 -7.305 -3.872 -2.248 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -6.548 -3.829 -1.567 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -7.860 -2.506 -2.370 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 -10.498 -2.504 0.435 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 -11.446 -1.330 0.094 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -12.541 -1.179 0.947 0.00 0.00 -0.268 N ATOM 28 C LIG 1 -13.555 -0.253 0.825 0.00 0.00 +0.057 A ATOM 29 C LIG 1 -14.416 -0.321 1.847 0.00 0.00 +0.048 A ATOM 30 N LIG 1 -15.495 0.511 1.941 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -16.135 0.459 2.723 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -15.784 1.462 0.985 0.00 0.00 +0.253 A ATOM 33 C LIG 1 -14.822 1.561 -0.165 0.00 0.00 +0.023 A ATOM 34 O LIG 1 -16.773 2.180 1.076 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -14.048 -1.377 2.845 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -13.672 -0.761 4.194 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -15.154 -2.425 3.018 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -13.778 0.704 -0.224 0.00 0.00 +0.034 A ATOM 39 C LIG 1 -12.802 -1.995 2.154 0.00 0.00 +0.126 C ATOM 40 O LIG 1 -11.227 -0.565 -0.847 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 -15.128 2.571 -1.236 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 -14.620 3.955 -0.910 0.00 0.00 -0.043 A ATOM 43 C LIG 1 -15.456 4.904 -0.296 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -14.977 6.179 0.007 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -13.657 6.503 -0.296 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -13.197 7.726 -0.003 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -12.808 5.579 -0.891 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -13.291 4.306 -1.198 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 4 8 BRANCH 1 49 ATOM 49 O LIG 1 2.450 -0.209 1.043 0.00 0.00 -0.488 OA BRANCH 49 50 ATOM 50 C LIG 1 3.050 -0.147 -0.263 0.00 0.00 +0.262 C BRANCH 50 53 ATOM 51 N LIG 1 6.794 0.362 0.650 0.00 0.00 -0.296 NA ATOM 52 C LIG 1 5.434 -0.240 0.661 0.00 0.00 +0.119 C ATOM 53 C LIG 1 4.416 0.548 -0.195 0.00 0.00 +0.170 C ATOM 54 O LIG 1 4.238 1.904 0.263 0.00 0.00 -0.371 OA ATOM 55 C LIG 1 5.344 2.383 1.039 0.00 0.00 +0.175 C ATOM 56 C LIG 1 6.680 1.838 0.515 0.00 0.00 +0.112 C BRANCH 51 57 ATOM 57 C LIG 1 7.652 -0.202 -0.418 0.00 0.00 +0.104 C BRANCH 57 63 ATOM 58 C LIG 1 11.272 -2.987 1.499 0.00 0.00 +0.025 C ATOM 59 C LIG 1 10.172 -3.600 0.626 0.00 0.00 +0.065 C ATOM 60 N LIG 1 8.870 -3.508 1.313 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 9.032 -3.329 2.304 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 7.991 -2.451 0.776 0.00 0.00 +0.101 C ATOM 63 C LIG 1 8.696 -1.272 0.044 0.00 0.00 +0.085 C ATOM 64 N LIG 1 9.467 -1.803 -1.105 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 10.197 -3.049 -0.826 0.00 0.00 +0.103 C BRANCH 64 66 ATOM 66 C LIG 1 10.202 -0.851 -1.951 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 11.334 -0.079 -1.235 0.00 0.00 +0.234 C ATOM 68 N LIG 1 11.623 1.185 -1.746 0.00 0.00 -0.268 N ATOM 69 C LIG 1 12.700 1.980 -1.417 0.00 0.00 +0.057 A ATOM 70 C LIG 1 12.671 3.142 -2.082 0.00 0.00 +0.048 A ATOM 71 N LIG 1 13.651 4.074 -1.932 0.00 0.00 -0.324 N ATOM 72 H LIG 1 13.627 4.951 -2.436 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 14.729 3.895 -1.094 0.00 0.00 +0.253 A ATOM 74 C LIG 1 14.785 2.589 -0.343 0.00 0.00 +0.023 A ATOM 75 O LIG 1 15.596 4.750 -0.982 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 11.482 3.282 -2.985 0.00 0.00 +0.023 C ATOM 77 C LIG 1 10.576 4.438 -2.540 0.00 0.00 +0.019 C ATOM 78 C LIG 1 11.887 3.458 -4.452 0.00 0.00 +0.019 C ATOM 79 C LIG 1 13.794 1.692 -0.528 0.00 0.00 +0.034 A ATOM 80 C LIG 1 10.800 1.905 -2.746 0.00 0.00 +0.126 C ATOM 81 O LIG 1 11.964 -0.592 -0.307 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 16.009 2.437 0.526 0.00 0.00 +0.075 C BRANCH 82 83 ATOM 83 C LIG 1 16.163 1.122 1.258 0.00 0.00 -0.043 A ATOM 84 C LIG 1 15.567 0.940 2.514 0.00 0.00 +0.007 A ATOM 85 C LIG 1 15.692 -0.273 3.188 0.00 0.00 +0.038 A ATOM 86 C LIG 1 16.410 -1.310 2.608 0.00 0.00 +0.123 A ATOM 87 F LIG 1 16.535 -2.474 3.260 0.00 0.00 -0.205 F ATOM 88 C LIG 1 17.001 -1.156 1.361 0.00 0.00 +0.038 A ATOM 89 C LIG 1 16.879 0.059 0.681 0.00 0.00 +0.007 A ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 57 63 ENDBRANCH 51 57 ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 18