REMARK Name = BDB042354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.753 1.179 -0.551 0.00 0.00 -0.030 A ATOM 2 C LIG 1 1.402 0.839 0.764 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.510 -0.206 1.014 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.056 -0.929 -0.046 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.302 -0.596 -1.359 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.203 0.441 -1.608 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.075 -2.006 0.220 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 -2.344 -1.418 0.569 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -2.366 -0.496 0.995 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -3.507 -2.143 0.647 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -3.603 -3.318 0.304 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.685 -1.344 1.224 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -4.274 -0.012 1.581 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -5.336 0.731 2.194 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -6.744 0.250 1.798 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -6.849 -0.226 0.408 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -5.843 -1.312 0.199 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 -6.627 0.847 -0.600 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -7.581 2.089 -0.566 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -8.985 1.903 -1.024 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -9.739 3.152 -0.724 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -8.984 4.468 -1.095 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -8.565 5.272 0.138 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -7.831 4.228 -1.986 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -8.231 3.785 -2.820 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -6.914 3.220 -1.416 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -9.636 0.713 -0.433 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -11.101 0.479 -0.870 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -11.790 -0.460 -0.099 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -13.134 -0.743 -0.155 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -13.456 -1.767 0.642 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -14.743 -2.208 0.762 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -14.977 -2.999 1.347 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -15.795 -1.621 0.089 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -15.456 -0.428 -0.768 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -16.936 -2.059 0.188 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -12.271 -2.350 1.353 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -11.968 -3.773 0.869 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -12.433 -2.321 2.876 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -14.162 -0.065 -0.895 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -11.162 -1.364 0.892 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -11.610 1.062 -1.827 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -16.588 0.261 -1.478 0.00 0.00 +0.077 C BRANCH 43 44 ATOM 44 C LIG 1 -17.383 1.197 -0.586 0.00 0.00 -0.025 A ATOM 45 C LIG 1 -17.001 2.527 -0.333 0.00 0.00 +0.046 A ATOM 46 CL LIG 1 -15.607 3.240 -1.060 0.00 0.00 -0.083 Cl ATOM 47 C LIG 1 -17.755 3.338 0.522 0.00 0.00 +0.040 A ATOM 48 C LIG 1 -18.894 2.828 1.137 0.00 0.00 +0.042 A ATOM 49 CL LIG 1 -19.813 3.824 2.198 0.00 0.00 -0.083 Cl ATOM 50 C LIG 1 -19.294 1.517 0.900 0.00 0.00 +0.020 A ATOM 51 C LIG 1 -18.542 0.708 0.046 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 52 ATOM 52 C LIG 1 2.698 2.321 -0.829 0.00 0.00 +0.139 C BRANCH 52 54 ATOM 53 C LIG 1 4.987 1.441 -1.159 0.00 0.00 +0.243 C ATOM 54 N LIG 1 4.029 2.026 -0.365 0.00 0.00 -0.309 N ATOM 55 H LIG 1 4.258 2.127 0.619 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 4.833 1.214 -2.356 0.00 0.00 -0.273 OA BRANCH 53 59 ATOM 57 N LIG 1 7.651 -0.957 0.217 0.00 0.00 -0.296 NA ATOM 58 C LIG 1 6.391 -0.471 -0.407 0.00 0.00 +0.125 C ATOM 59 C LIG 1 6.270 1.064 -0.402 0.00 0.00 +0.217 C ATOM 60 O LIG 1 6.243 1.599 0.938 0.00 0.00 -0.365 OA ATOM 61 C LIG 1 6.974 0.804 1.883 0.00 0.00 +0.176 C ATOM 62 C LIG 1 8.118 0.003 1.244 0.00 0.00 +0.112 C BRANCH 57 63 ATOM 63 C LIG 1 7.449 -2.321 0.759 0.00 0.00 +0.104 C BRANCH 63 69 ATOM 64 C LIG 1 8.073 -7.016 -0.707 0.00 0.00 +0.025 C ATOM 65 C LIG 1 8.033 -5.630 -0.069 0.00 0.00 +0.065 C ATOM 66 N LIG 1 8.557 -5.703 1.307 0.00 0.00 -0.311 NA ATOM 67 H LIG 1 9.568 -5.847 1.219 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 8.395 -4.381 1.949 0.00 0.00 +0.101 C ATOM 69 C LIG 1 8.752 -3.139 1.054 0.00 0.00 +0.085 C ATOM 70 N LIG 1 9.536 -3.580 -0.129 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 8.820 -4.596 -0.926 0.00 0.00 +0.103 C BRANCH 70 72 ATOM 72 C LIG 1 10.052 -2.505 -0.996 0.00 0.00 +0.181 C BRANCH 72 73 ATOM 73 C LIG 1 11.002 -1.522 -0.275 0.00 0.00 +0.234 C ATOM 74 N LIG 1 11.219 -0.313 -0.939 0.00 0.00 -0.268 N ATOM 75 C LIG 1 12.055 0.706 -0.543 0.00 0.00 +0.057 A ATOM 76 C LIG 1 12.112 1.681 -1.456 0.00 0.00 +0.048 A ATOM 77 N LIG 1 12.908 2.776 -1.286 0.00 0.00 -0.324 N ATOM 78 H LIG 1 12.958 3.503 -1.990 0.00 0.00 +0.169 HD ATOM 79 C LIG 1 13.715 2.949 -0.183 0.00 0.00 +0.253 A ATOM 80 C LIG 1 13.660 1.861 0.854 0.00 0.00 +0.023 A ATOM 81 O LIG 1 14.428 3.939 -0.063 0.00 0.00 -0.268 OA ATOM 82 C LIG 1 11.258 1.407 -2.659 0.00 0.00 +0.023 C ATOM 83 C LIG 1 12.108 1.223 -3.921 0.00 0.00 +0.019 C ATOM 84 C LIG 1 10.196 2.488 -2.876 0.00 0.00 +0.019 C ATOM 85 C LIG 1 12.834 0.810 0.659 0.00 0.00 +0.034 A ATOM 86 C LIG 1 10.605 0.062 -2.233 0.00 0.00 +0.126 C ATOM 87 O LIG 1 11.565 -1.817 0.782 0.00 0.00 -0.274 OA BRANCH 80 88 ATOM 88 C LIG 1 14.504 2.032 2.089 0.00 0.00 +0.077 C BRANCH 88 89 ATOM 89 C LIG 1 15.954 1.627 1.896 0.00 0.00 -0.025 A ATOM 90 C LIG 1 17.032 2.521 2.024 0.00 0.00 +0.046 A ATOM 91 CL LIG 1 16.815 4.182 2.450 0.00 0.00 -0.083 Cl ATOM 92 C LIG 1 18.349 2.083 1.839 0.00 0.00 +0.040 A ATOM 93 C LIG 1 18.603 0.749 1.534 0.00 0.00 +0.042 A ATOM 94 CL LIG 1 20.223 0.214 1.314 0.00 0.00 -0.083 Cl ATOM 95 C LIG 1 17.555 -0.157 1.416 0.00 0.00 +0.020 A ATOM 96 C LIG 1 16.241 0.278 1.597 0.00 0.00 +0.007 A ENDBRANCH 88 89 ENDBRANCH 80 88 ENDBRANCH 72 73 ENDBRANCH 70 72 ENDBRANCH 63 69 ENDBRANCH 57 63 ENDBRANCH 53 59 ENDBRANCH 52 54 ENDBRANCH 1 52 TORSDOF 18