REMARK Name = BDB042249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.758 2.425 0.962 0.00 0.00 +0.132 A ATOM 2 C LIG 1 0.479 2.685 1.553 0.00 0.00 +0.092 A ATOM 3 C LIG 1 1.369 1.637 1.795 0.00 0.00 +0.132 A ATOM 4 C LIG 1 1.009 0.324 1.473 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -0.218 0.068 0.861 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.097 1.118 0.593 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 2.564 1.963 2.403 0.00 0.00 -0.456 OA BRANCH 7 8 ATOM 8 C LIG 1 3.681 1.286 1.972 0.00 0.00 +0.129 A ATOM 9 C LIG 1 4.435 0.600 2.919 0.00 0.00 +0.050 A ATOM 10 C LIG 1 5.566 -0.112 2.514 0.00 0.00 +0.049 A ATOM 11 C LIG 1 5.951 -0.132 1.170 0.00 0.00 +0.121 A ATOM 12 C LIG 1 5.228 0.614 0.240 0.00 0.00 +0.049 A ATOM 13 C LIG 1 4.091 1.323 0.638 0.00 0.00 +0.050 A BRANCH 11 14 ATOM 14 O LIG 1 7.063 -0.880 0.899 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 7.212 -1.399 -0.428 0.00 0.00 +0.261 C BRANCH 15 16 ATOM 16 C LIG 1 8.369 -0.725 -1.182 0.00 0.00 +0.170 C ATOM 17 O LIG 1 8.002 0.627 -1.519 0.00 0.00 -0.371 OA ATOM 18 C LIG 1 9.059 1.273 -2.239 0.00 0.00 +0.175 C ATOM 19 C LIG 1 10.372 1.269 -1.441 0.00 0.00 +0.112 C ATOM 20 N LIG 1 10.784 -0.114 -1.109 0.00 0.00 -0.296 NA ATOM 21 C LIG 1 9.676 -0.750 -0.356 0.00 0.00 +0.119 C BRANCH 20 22 ATOM 22 C LIG 1 12.046 -0.101 -0.336 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 12.744 -1.491 -0.206 0.00 0.00 +0.085 C ATOM 24 N LIG 1 14.084 -1.527 0.441 0.00 0.00 -0.287 NA ATOM 25 C LIG 1 14.489 -2.954 0.600 0.00 0.00 +0.103 C ATOM 26 C LIG 1 14.213 -3.882 -0.622 0.00 0.00 +0.065 C ATOM 27 C LIG 1 13.128 -4.920 -0.316 0.00 0.00 +0.025 C ATOM 28 N LIG 1 13.899 -3.143 -1.843 0.00 0.00 -0.311 NA ATOM 29 H LIG 1 13.636 -3.765 -2.604 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 12.855 -2.124 -1.639 0.00 0.00 +0.101 C BRANCH 24 31 ATOM 31 C LIG 1 14.233 -0.848 1.744 0.00 0.00 +0.181 C BRANCH 31 32 ATOM 32 C LIG 1 14.161 0.678 1.710 0.00 0.00 +0.234 C ATOM 33 N LIG 1 14.937 1.447 0.865 0.00 0.00 -0.268 N ATOM 34 C LIG 1 15.980 1.178 0.011 0.00 0.00 +0.057 A ATOM 35 C LIG 1 16.314 2.264 -0.700 0.00 0.00 +0.048 A ATOM 36 N LIG 1 17.306 2.242 -1.639 0.00 0.00 -0.324 N ATOM 37 H LIG 1 17.525 3.064 -2.187 0.00 0.00 +0.169 HD ATOM 38 C LIG 1 18.032 1.109 -1.931 0.00 0.00 +0.253 A ATOM 39 C LIG 1 17.714 -0.103 -1.105 0.00 0.00 +0.023 A ATOM 40 O LIG 1 18.888 1.105 -2.808 0.00 0.00 -0.268 OA ATOM 41 C LIG 1 15.480 3.466 -0.372 0.00 0.00 +0.023 C ATOM 42 C LIG 1 16.325 4.656 0.089 0.00 0.00 +0.019 C ATOM 43 C LIG 1 14.581 3.863 -1.548 0.00 0.00 +0.019 C ATOM 44 C LIG 1 16.730 -0.030 -0.183 0.00 0.00 +0.034 A ATOM 45 C LIG 1 14.640 2.895 0.795 0.00 0.00 +0.126 C ATOM 46 O LIG 1 13.365 1.232 2.487 0.00 0.00 -0.274 OA BRANCH 39 47 ATOM 47 C LIG 1 18.493 -1.355 -1.384 0.00 0.00 +0.075 C BRANCH 47 48 ATOM 48 C LIG 1 19.796 -1.429 -0.618 0.00 0.00 -0.043 A ATOM 49 C LIG 1 19.829 -1.952 0.685 0.00 0.00 +0.007 A ATOM 50 C LIG 1 21.031 -2.003 1.393 0.00 0.00 +0.038 A ATOM 51 C LIG 1 22.197 -1.529 0.803 0.00 0.00 +0.123 A ATOM 52 F LIG 1 23.349 -1.578 1.484 0.00 0.00 -0.205 F ATOM 53 C LIG 1 22.183 -1.005 -0.484 0.00 0.00 +0.038 A ATOM 54 C LIG 1 20.984 -0.952 -1.194 0.00 0.00 +0.007 A ENDBRANCH 47 48 ENDBRANCH 39 47 ENDBRANCH 31 32 ENDBRANCH 24 31 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 55 ATOM 55 O LIG 1 -1.562 3.518 0.715 0.00 0.00 -0.456 OA BRANCH 55 59 ATOM 56 C LIG 1 -5.690 3.007 0.921 0.00 0.00 +0.121 A ATOM 57 C LIG 1 -5.090 3.495 -0.241 0.00 0.00 +0.049 A ATOM 58 C LIG 1 -3.703 3.662 -0.293 0.00 0.00 +0.050 A ATOM 59 C LIG 1 -2.921 3.335 0.814 0.00 0.00 +0.129 A ATOM 60 C LIG 1 -3.520 2.899 1.996 0.00 0.00 +0.050 A ATOM 61 C LIG 1 -4.905 2.736 2.044 0.00 0.00 +0.049 A BRANCH 56 62 ATOM 62 O LIG 1 -7.031 2.794 1.083 0.00 0.00 -0.489 OA BRANCH 62 63 ATOM 63 C LIG 1 -7.761 2.463 -0.107 0.00 0.00 +0.261 C BRANCH 63 66 ATOM 64 N LIG 1 -11.062 0.477 -0.573 0.00 0.00 -0.296 NA ATOM 65 C LIG 1 -9.757 1.112 -0.893 0.00 0.00 +0.119 C ATOM 66 C LIG 1 -9.092 1.820 0.309 0.00 0.00 +0.170 C ATOM 67 O LIG 1 -9.975 2.849 0.803 0.00 0.00 -0.371 OA ATOM 68 C LIG 1 -11.221 2.280 1.223 0.00 0.00 +0.175 C ATOM 69 C LIG 1 -11.905 1.510 0.079 0.00 0.00 +0.112 C BRANCH 64 70 ATOM 70 C LIG 1 -10.866 -0.722 0.284 0.00 0.00 +0.104 C BRANCH 70 76 ATOM 71 C LIG 1 -12.950 -3.112 4.148 0.00 0.00 +0.025 C ATOM 72 C LIG 1 -12.478 -2.361 2.902 0.00 0.00 +0.065 C ATOM 73 N LIG 1 -11.325 -3.063 2.301 0.00 0.00 -0.311 NA ATOM 74 H LIG 1 -11.251 -4.011 2.665 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 -11.441 -3.135 0.834 0.00 0.00 +0.101 C ATOM 76 C LIG 1 -11.964 -1.831 0.155 0.00 0.00 +0.085 C ATOM 77 N LIG 1 -13.255 -1.379 0.729 0.00 0.00 -0.287 NA ATOM 78 C LIG 1 -13.665 -2.125 1.928 0.00 0.00 +0.103 C BRANCH 77 79 ATOM 79 C LIG 1 -14.333 -1.225 -0.269 0.00 0.00 +0.181 C BRANCH 79 80 ATOM 80 C LIG 1 -14.893 -2.532 -0.854 0.00 0.00 +0.234 C ATOM 81 N LIG 1 -16.191 -2.524 -1.349 0.00 0.00 -0.268 N ATOM 82 C LIG 1 -17.076 -1.513 -1.638 0.00 0.00 +0.057 A ATOM 83 C LIG 1 -18.294 -2.002 -1.909 0.00 0.00 +0.048 A ATOM 84 N LIG 1 -19.359 -1.187 -2.166 0.00 0.00 -0.324 N ATOM 85 H LIG 1 -20.282 -1.569 -2.327 0.00 0.00 +0.169 HD ATOM 86 C LIG 1 -19.267 0.188 -2.152 0.00 0.00 +0.253 A ATOM 87 C LIG 1 -17.891 0.751 -1.929 0.00 0.00 +0.023 A ATOM 88 O LIG 1 -20.246 0.901 -2.332 0.00 0.00 -0.268 OA ATOM 89 C LIG 1 -18.351 -3.501 -1.852 0.00 0.00 +0.023 C ATOM 90 C LIG 1 -19.203 -3.981 -0.672 0.00 0.00 +0.019 C ATOM 91 C LIG 1 -18.847 -4.120 -3.161 0.00 0.00 +0.019 C ATOM 92 C LIG 1 -16.861 -0.095 -1.714 0.00 0.00 +0.034 A ATOM 93 C LIG 1 -16.851 -3.819 -1.619 0.00 0.00 +0.126 C ATOM 94 O LIG 1 -14.239 -3.581 -0.855 0.00 0.00 -0.274 OA BRANCH 87 95 ATOM 95 C LIG 1 -17.730 2.243 -2.009 0.00 0.00 +0.075 C BRANCH 95 96 ATOM 96 C LIG 1 -17.680 2.885 -0.639 0.00 0.00 -0.043 A ATOM 97 C LIG 1 -18.868 3.160 0.057 0.00 0.00 +0.007 A ATOM 98 C LIG 1 -18.824 3.708 1.339 0.00 0.00 +0.038 A ATOM 99 C LIG 1 -17.594 3.982 1.926 0.00 0.00 +0.123 A ATOM 100 F LIG 1 -17.550 4.495 3.161 0.00 0.00 -0.205 F ATOM 101 C LIG 1 -16.406 3.719 1.254 0.00 0.00 +0.038 A ATOM 102 C LIG 1 -16.447 3.170 -0.028 0.00 0.00 +0.007 A ENDBRANCH 95 96 ENDBRANCH 87 95 ENDBRANCH 79 80 ENDBRANCH 77 79 ENDBRANCH 70 76 ENDBRANCH 64 70 ENDBRANCH 63 66 ENDBRANCH 62 63 ENDBRANCH 56 62 ENDBRANCH 55 59 ENDBRANCH 1 55 TORSDOF 22