REMARK Name = BDB042260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.082 1.530 1.445 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.300 1.258 1.433 0.00 0.00 +0.162 A ATOM 3 C LIG 1 2.148 1.988 2.279 0.00 0.00 +0.049 A ATOM 4 C LIG 1 1.637 2.964 3.135 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.272 3.220 3.159 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.584 2.506 2.318 0.00 0.00 +0.049 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 1.708 0.258 0.583 0.00 0.00 -0.486 OA BRANCH 7 8 ATOM 8 C LIG 1 3.097 0.139 0.269 0.00 0.00 +0.262 C BRANCH 8 9 ATOM 9 C LIG 1 3.456 0.862 -1.043 0.00 0.00 +0.170 C ATOM 10 O LIG 1 3.036 2.243 -0.976 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 3.773 3.069 -1.876 0.00 0.00 +0.175 C ATOM 12 C LIG 1 5.269 3.096 -1.504 0.00 0.00 +0.112 C ATOM 13 N LIG 1 5.738 1.865 -0.835 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 4.976 0.713 -1.348 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 7.195 1.662 -0.904 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 8.097 2.849 -0.444 0.00 0.00 +0.085 C ATOM 17 N LIG 1 9.551 2.646 -0.660 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 10.324 3.865 -0.333 0.00 0.00 +0.103 C ATOM 19 C LIG 1 9.641 4.900 0.618 0.00 0.00 +0.065 C ATOM 20 C LIG 1 8.946 6.050 -0.123 0.00 0.00 +0.025 C ATOM 21 N LIG 1 8.720 4.290 1.599 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 9.315 3.677 2.178 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 7.737 3.375 0.972 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 10.166 1.383 -0.192 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 10.536 1.272 1.295 0.00 0.00 +0.234 C ATOM 26 N LIG 1 11.217 0.146 1.739 0.00 0.00 -0.268 N ATOM 27 C LIG 1 11.576 -1.053 1.169 0.00 0.00 +0.057 A ATOM 28 C LIG 1 12.276 -1.798 2.040 0.00 0.00 +0.048 A ATOM 29 N LIG 1 12.694 -3.061 1.749 0.00 0.00 -0.324 N ATOM 30 H LIG 1 13.203 -3.622 2.428 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 12.395 -3.693 0.566 0.00 0.00 +0.253 A ATOM 32 C LIG 1 11.659 -2.865 -0.449 0.00 0.00 +0.023 A ATOM 33 O LIG 1 12.697 -4.864 0.371 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 12.518 -1.117 3.353 0.00 0.00 +0.023 C ATOM 35 C LIG 1 12.046 -1.943 4.554 0.00 0.00 +0.019 C ATOM 36 C LIG 1 13.985 -0.729 3.517 0.00 0.00 +0.019 C ATOM 37 C LIG 1 11.281 -1.606 -0.127 0.00 0.00 +0.034 A ATOM 38 C LIG 1 11.632 0.130 3.163 0.00 0.00 +0.126 C ATOM 39 O LIG 1 10.285 2.169 2.108 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 11.322 -3.528 -1.759 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 12.489 -3.601 -2.720 0.00 0.00 -0.043 A ATOM 42 C LIG 1 13.294 -4.751 -2.767 0.00 0.00 +0.007 A ATOM 43 C LIG 1 14.376 -4.829 -3.644 0.00 0.00 +0.038 A ATOM 44 C LIG 1 14.662 -3.752 -4.470 0.00 0.00 +0.123 A ATOM 45 F LIG 1 15.704 -3.827 -5.306 0.00 0.00 -0.205 F ATOM 46 C LIG 1 13.888 -2.598 -4.432 0.00 0.00 +0.038 A ATOM 47 C LIG 1 12.799 -2.522 -3.560 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 1 48 ATOM 48 O LIG 1 -0.877 0.796 0.590 0.00 0.00 -0.486 OA BRANCH 48 49 ATOM 49 C LIG 1 -2.102 1.406 0.175 0.00 0.00 +0.262 C BRANCH 49 52 ATOM 50 N LIG 1 -4.896 -0.902 1.474 0.00 0.00 -0.296 NA ATOM 51 C LIG 1 -3.877 -0.394 0.539 0.00 0.00 +0.119 C ATOM 52 C LIG 1 -3.280 0.938 1.045 0.00 0.00 +0.170 C ATOM 53 O LIG 1 -4.269 1.982 1.052 0.00 0.00 -0.371 OA ATOM 54 C LIG 1 -5.585 1.525 1.416 0.00 0.00 +0.175 C ATOM 55 C LIG 1 -5.596 0.185 2.175 0.00 0.00 +0.112 C BRANCH 50 56 ATOM 56 C LIG 1 -5.747 -1.970 0.924 0.00 0.00 +0.104 C BRANCH 56 62 ATOM 57 C LIG 1 -10.273 -3.733 1.291 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -8.917 -3.140 0.903 0.00 0.00 +0.065 C ATOM 59 N LIG 1 -8.623 -3.458 -0.501 0.00 0.00 -0.311 NA ATOM 60 H LIG 1 -9.333 -3.041 -1.096 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 -7.307 -2.927 -0.888 0.00 0.00 +0.101 C ATOM 62 C LIG 1 -6.822 -1.623 -0.173 0.00 0.00 +0.085 C ATOM 63 N LIG 1 -7.950 -0.816 0.361 0.00 0.00 -0.287 NA ATOM 64 C LIG 1 -8.868 -1.615 1.201 0.00 0.00 +0.103 C BRANCH 63 65 ATOM 65 C LIG 1 -8.643 -0.048 -0.689 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 -9.421 1.142 -0.093 0.00 0.00 +0.234 C ATOM 67 N LIG 1 -10.718 1.409 -0.497 0.00 0.00 -0.268 N ATOM 68 C LIG 1 -11.708 0.655 -1.078 0.00 0.00 +0.057 A ATOM 69 C LIG 1 -12.755 1.422 -1.417 0.00 0.00 +0.048 A ATOM 70 N LIG 1 -13.864 0.902 -2.021 0.00 0.00 -0.324 N ATOM 71 H LIG 1 -14.631 1.502 -2.309 0.00 0.00 +0.169 HD ATOM 72 C LIG 1 -14.007 -0.439 -2.303 0.00 0.00 +0.253 A ATOM 73 C LIG 1 -12.892 -1.326 -1.823 0.00 0.00 +0.023 A ATOM 74 O LIG 1 -14.984 -0.875 -2.900 0.00 0.00 -0.268 OA ATOM 75 C LIG 1 -12.561 2.870 -1.075 0.00 0.00 +0.023 C ATOM 76 C LIG 1 -13.694 3.433 -0.216 0.00 0.00 +0.019 C ATOM 77 C LIG 1 -12.363 3.716 -2.339 0.00 0.00 +0.019 C ATOM 78 C LIG 1 -11.799 -0.766 -1.260 0.00 0.00 +0.034 A ATOM 79 C LIG 1 -11.248 2.771 -0.261 0.00 0.00 +0.126 C ATOM 80 O LIG 1 -8.851 1.928 0.678 0.00 0.00 -0.274 OA BRANCH 73 81 ATOM 81 C LIG 1 -13.072 -2.809 -2.003 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 -14.085 -3.462 -1.079 0.00 0.00 -0.043 A ATOM 83 C LIG 1 -14.187 -3.109 0.278 0.00 0.00 +0.007 A ATOM 84 C LIG 1 -15.090 -3.765 1.115 0.00 0.00 +0.038 A ATOM 85 C LIG 1 -15.884 -4.783 0.600 0.00 0.00 +0.123 A ATOM 86 F LIG 1 -16.753 -5.413 1.403 0.00 0.00 -0.205 F ATOM 87 C LIG 1 -15.793 -5.159 -0.734 0.00 0.00 +0.038 A ATOM 88 C LIG 1 -14.891 -4.500 -1.570 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 73 81 ENDBRANCH 65 66 ENDBRANCH 63 65 ENDBRANCH 56 62 ENDBRANCH 50 56 ENDBRANCH 49 52 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18