REMARK Name = BDB042329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.264 3.555 -1.827 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.074 2.940 -0.863 0.00 0.00 +0.046 A ATOM 3 C LIG 1 1.940 3.696 -0.065 0.00 0.00 +0.035 A ATOM 4 C LIG 1 2.028 5.076 -0.276 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.233 5.693 -1.239 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.340 4.936 -2.001 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.740 3.149 0.958 0.00 0.00 -0.283 N ATOM 8 H LIG 1 3.377 3.793 1.410 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 2.633 1.876 1.516 0.00 0.00 +0.247 C ATOM 10 O LIG 1 1.759 1.055 1.256 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 3.747 1.592 2.556 0.00 0.00 +0.218 C ATOM 12 O LIG 1 3.395 0.575 3.501 0.00 0.00 -0.365 OA ATOM 13 C LIG 1 4.170 -0.619 3.387 0.00 0.00 +0.176 C ATOM 14 C LIG 1 4.445 -1.027 1.931 0.00 0.00 +0.112 C ATOM 15 N LIG 1 5.059 0.034 1.109 0.00 0.00 -0.296 NA ATOM 16 C LIG 1 5.080 1.319 1.827 0.00 0.00 +0.125 C BRANCH 15 17 ATOM 17 C LIG 1 6.364 -0.307 0.530 0.00 0.00 +0.104 C BRANCH 17 18 ATOM 18 C LIG 1 6.345 -1.467 -0.514 0.00 0.00 +0.085 C ATOM 19 N LIG 1 7.714 -1.857 -1.001 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 7.543 -2.980 -1.960 0.00 0.00 +0.103 C ATOM 21 C LIG 1 6.551 -2.704 -3.123 0.00 0.00 +0.065 C ATOM 22 C LIG 1 6.399 -3.953 -3.990 0.00 0.00 +0.025 C ATOM 23 N LIG 1 5.222 -2.299 -2.631 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 4.798 -3.087 -2.144 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 5.340 -1.184 -1.672 0.00 0.00 +0.101 C BRANCH 19 26 ATOM 26 C LIG 1 8.443 -0.713 -1.611 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 9.766 -1.113 -2.265 0.00 0.00 +0.234 C ATOM 28 N LIG 1 10.916 -1.318 -1.525 0.00 0.00 -0.268 N ATOM 29 C LIG 1 11.208 -1.313 -0.181 0.00 0.00 +0.057 A ATOM 30 C LIG 1 12.513 -1.524 0.028 0.00 0.00 +0.048 A ATOM 31 N LIG 1 13.058 -1.541 1.280 0.00 0.00 -0.324 N ATOM 32 H LIG 1 14.047 -1.713 1.421 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 12.320 -1.339 2.420 0.00 0.00 +0.253 A ATOM 34 C LIG 1 10.854 -1.096 2.214 0.00 0.00 +0.023 A ATOM 35 O LIG 1 12.838 -1.382 3.530 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 13.294 -1.736 -1.236 0.00 0.00 +0.023 C ATOM 37 C LIG 1 14.371 -0.662 -1.434 0.00 0.00 +0.019 C ATOM 38 C LIG 1 13.913 -3.138 -1.294 0.00 0.00 +0.019 C ATOM 39 C LIG 1 10.356 -1.127 0.960 0.00 0.00 +0.034 A ATOM 40 C LIG 1 12.161 -1.585 -2.276 0.00 0.00 +0.126 C ATOM 41 O LIG 1 9.791 -1.222 -3.502 0.00 0.00 -0.274 OA BRANCH 34 42 ATOM 42 C LIG 1 10.012 -0.902 3.443 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 10.006 0.529 3.933 0.00 0.00 -0.043 A ATOM 44 C LIG 1 10.958 0.970 4.866 0.00 0.00 +0.007 A ATOM 45 C LIG 1 10.969 2.295 5.300 0.00 0.00 +0.038 A ATOM 46 C LIG 1 10.024 3.181 4.804 0.00 0.00 +0.123 A ATOM 47 F LIG 1 10.030 4.455 5.220 0.00 0.00 -0.205 F ATOM 48 C LIG 1 9.075 2.770 3.876 0.00 0.00 +0.038 A ATOM 49 C LIG 1 9.067 1.445 3.442 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 51 ATOM 50 C LIG 1 -1.627 3.105 -3.402 0.00 0.00 +0.247 C ATOM 51 N LIG 1 -0.604 2.723 -2.556 0.00 0.00 -0.283 N ATOM 52 H LIG 1 -0.501 1.719 -2.422 0.00 0.00 +0.155 HD ATOM 53 O LIG 1 -1.929 4.254 -3.710 0.00 0.00 -0.273 OA BRANCH 50 56 ATOM 54 N LIG 1 -4.211 0.287 -2.954 0.00 0.00 -0.296 NA ATOM 55 C LIG 1 -3.443 1.538 -2.720 0.00 0.00 +0.125 C ATOM 56 C LIG 1 -2.485 1.925 -3.869 0.00 0.00 +0.218 C ATOM 57 O LIG 1 -1.669 0.815 -4.253 0.00 0.00 -0.365 OA ATOM 58 C LIG 1 -2.439 -0.358 -4.556 0.00 0.00 +0.176 C ATOM 59 C LIG 1 -3.958 -0.234 -4.301 0.00 0.00 +0.112 C BRANCH 54 60 ATOM 60 C LIG 1 -5.628 0.481 -2.614 0.00 0.00 +0.104 C BRANCH 60 66 ATOM 61 C LIG 1 -7.820 -3.698 -3.872 0.00 0.00 +0.025 C ATOM 62 C LIG 1 -8.134 -3.059 -2.514 0.00 0.00 +0.065 C ATOM 63 N LIG 1 -6.927 -3.096 -1.669 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 -7.206 -2.983 -0.698 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 -5.966 -2.016 -1.998 0.00 0.00 +0.101 C ATOM 66 C LIG 1 -6.559 -0.764 -2.706 0.00 0.00 +0.085 C ATOM 67 N LIG 1 -7.963 -0.487 -2.284 0.00 0.00 -0.287 NA ATOM 68 C LIG 1 -8.793 -1.648 -2.673 0.00 0.00 +0.103 C BRANCH 67 69 ATOM 69 C LIG 1 -8.076 -0.153 -0.845 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 C LIG 1 -9.484 0.348 -0.466 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -10.187 -0.406 0.471 0.00 0.00 -0.268 N ATOM 72 C LIG 1 -11.370 -0.056 1.082 0.00 0.00 +0.057 A ATOM 73 C LIG 1 -11.833 -1.038 1.863 0.00 0.00 +0.048 A ATOM 74 N LIG 1 -12.984 -0.902 2.583 0.00 0.00 -0.324 N ATOM 75 H LIG 1 -13.344 -1.662 3.145 0.00 0.00 +0.169 HD ATOM 76 C LIG 1 -13.738 0.252 2.572 0.00 0.00 +0.253 A ATOM 77 C LIG 1 -13.193 1.389 1.752 0.00 0.00 +0.023 A ATOM 78 O LIG 1 -14.793 0.330 3.192 0.00 0.00 -0.268 OA ATOM 79 C LIG 1 -10.964 -2.260 1.848 0.00 0.00 +0.023 C ATOM 80 C LIG 1 -10.480 -2.655 3.248 0.00 0.00 +0.019 C ATOM 81 C LIG 1 -11.666 -3.435 1.155 0.00 0.00 +0.019 C ATOM 82 C LIG 1 -12.078 1.194 1.016 0.00 0.00 +0.034 A ATOM 83 C LIG 1 -9.784 -1.737 0.984 0.00 0.00 +0.126 C ATOM 84 O LIG 1 -9.917 1.387 -0.971 0.00 0.00 -0.274 OA BRANCH 77 85 ATOM 85 C LIG 1 -13.956 2.682 1.782 0.00 0.00 +0.075 C BRANCH 85 86 ATOM 86 C LIG 1 -13.573 3.553 2.960 0.00 0.00 -0.043 A ATOM 87 C LIG 1 -12.511 4.467 2.855 0.00 0.00 +0.007 A ATOM 88 C LIG 1 -12.142 5.248 3.951 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -12.823 5.107 5.155 0.00 0.00 +0.123 A ATOM 90 F LIG 1 -12.454 5.848 6.211 0.00 0.00 -0.205 F ATOM 91 C LIG 1 -13.874 4.207 5.281 0.00 0.00 +0.038 A ATOM 92 C LIG 1 -14.251 3.430 4.184 0.00 0.00 +0.007 A ENDBRANCH 85 86 ENDBRANCH 77 85 ENDBRANCH 69 70 ENDBRANCH 67 69 ENDBRANCH 60 66 ENDBRANCH 54 60 ENDBRANCH 50 56 ENDBRANCH 1 51 TORSDOF 16