REMARK Name = BDB055143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.677 -0.577 -0.245 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -4.255 -0.006 0.003 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.471 -0.504 0.823 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.734 0.888 -0.907 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -2.727 0.780 -0.861 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.023 2.335 -0.870 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.541 2.808 0.519 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.230 2.693 1.534 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.235 3.197 0.675 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.108 3.511 1.632 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -1.444 3.894 -0.345 0.00 0.00 +0.168 C ATOM 12 C LIG 1 -0.828 3.009 -1.442 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.685 3.464 -2.578 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.366 1.753 -1.223 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.177 1.462 -2.035 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.017 1.057 0.029 0.00 0.00 +0.170 C ATOM 17 C LIG 1 0.008 -0.455 -0.260 0.00 0.00 +0.112 C ATOM 18 S LIG 1 0.238 -1.482 1.221 0.00 0.00 -0.091 S ATOM 19 S LIG 1 0.229 -3.380 0.432 0.00 0.00 -0.091 S ATOM 20 C LIG 1 -1.416 -4.023 0.913 0.00 0.00 +0.109 C ATOM 21 C LIG 1 -2.591 -3.619 -0.002 0.00 0.00 +0.148 C ATOM 22 C LIG 1 -2.591 -4.435 -1.311 0.00 0.00 +0.231 C ATOM 23 O LIG 1 -1.772 -5.333 -1.523 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -3.455 -4.153 -2.329 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -3.222 -4.747 -3.117 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.872 -3.742 -2.324 0.00 0.00 +0.163 C ATOM 27 C LIG 1 -5.145 -2.257 -1.999 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -5.030 -1.383 -2.860 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -5.455 -1.968 -0.690 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -5.001 -2.589 -0.018 0.00 0.00 +0.150 HD ENDROOT BRANCH 16 31 ATOM 31 C LIG 1 1.448 1.548 0.351 0.00 0.00 +0.237 C ATOM 32 N LIG 1 1.782 1.841 1.659 0.00 0.00 -0.288 N ATOM 33 C LIG 1 2.955 2.692 1.921 0.00 0.00 +0.162 C ATOM 34 C LIG 1 2.659 3.327 3.288 0.00 0.00 +0.033 C ATOM 35 C LIG 1 1.765 2.296 3.967 0.00 0.00 +0.021 C ATOM 36 C LIG 1 0.901 1.797 2.821 0.00 0.00 +0.109 C ATOM 37 O LIG 1 2.270 1.706 -0.556 0.00 0.00 -0.274 OA BRANCH 33 38 ATOM 38 C LIG 1 4.332 2.001 1.965 0.00 0.00 +0.234 C ATOM 39 N LIG 1 4.327 0.629 2.129 0.00 0.00 -0.302 N ATOM 40 H LIG 1 3.549 0.171 1.664 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 5.372 2.663 1.996 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 5.601 -0.089 2.124 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 5.987 -0.494 0.687 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.330 -0.729 0.512 0.00 0.00 -0.301 N ATOM 45 H LIG 1 7.989 -0.472 1.240 0.00 0.00 +0.150 HD ATOM 46 O LIG 1 5.163 -0.640 -0.214 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 7.905 -1.025 -0.804 0.00 0.00 +0.186 C BRANCH 47 48 ATOM 48 C LIG 1 9.287 -1.654 -0.599 0.00 0.00 +0.328 C ATOM 49 O LIG 1 9.818 -1.825 0.494 0.00 0.00 -0.249 OA BRANCH 48 50 ATOM 50 O LIG 1 9.837 -2.017 -1.791 0.00 0.00 -0.452 OA BRANCH 50 51 ATOM 51 C LIG 1 11.166 -2.540 -1.688 0.00 0.00 +0.352 C BRANCH 51 52 ATOM 52 C LIG 1 11.854 -2.565 -3.036 0.00 0.00 +0.343 C ATOM 53 O LIG 1 12.751 -3.325 -3.364 0.00 0.00 -0.247 OA BRANCH 52 54 ATOM 54 O LIG 1 11.437 -1.604 -3.884 0.00 0.00 -0.478 OA ATOM 55 H LIG 1 11.966 -1.742 -4.697 0.00 0.00 +0.295 HD ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 47 48 BRANCH 47 56 ATOM 56 C LIG 1 7.967 0.212 -1.720 0.00 0.00 +0.069 C BRANCH 56 57 ATOM 57 C LIG 1 8.819 1.341 -1.184 0.00 0.00 -0.045 A ATOM 58 C LIG 1 10.168 1.449 -1.546 0.00 0.00 +0.004 A ATOM 59 C LIG 1 10.962 2.472 -1.025 0.00 0.00 +0.000 A ATOM 60 C LIG 1 10.417 3.400 -0.140 0.00 0.00 +0.000 A ATOM 61 C LIG 1 9.074 3.309 0.218 0.00 0.00 +0.000 A ATOM 62 C LIG 1 8.278 2.287 -0.300 0.00 0.00 +0.004 A ENDBRANCH 56 57 ENDBRANCH 47 56 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 63 ATOM 63 C LIG 1 5.641 -1.273 3.108 0.00 0.00 +0.034 C BRANCH 63 64 ATOM 64 C LIG 1 5.084 -2.629 2.630 0.00 0.00 -0.015 C ATOM 65 C LIG 1 5.319 -3.691 3.710 0.00 0.00 +0.007 C ATOM 66 C LIG 1 3.599 -2.577 2.287 0.00 0.00 +0.007 C ENDBRANCH 63 64 ENDBRANCH 42 63 ENDBRANCH 39 42 ENDBRANCH 33 38 ENDBRANCH 16 31 BRANCH 21 67 ATOM 67 N LIG 1 -3.862 -3.847 0.739 0.00 0.00 -0.319 NA ATOM 68 H LIG 1 -3.897 -4.837 1.007 0.00 0.00 +0.119 HD ATOM 69 H LIG 1 -3.790 -3.340 1.632 0.00 0.00 +0.119 HD ENDBRANCH 21 67 BRANCH 1 70 ATOM 70 C LIG 1 -6.648 -0.599 0.968 0.00 0.00 +0.015 C ATOM 71 C LIG 1 -5.994 -1.007 2.291 0.00 0.00 +0.010 C BRANCH 70 73 ATOM 72 C LIG 1 -8.428 1.014 0.079 0.00 0.00 +0.004 C ATOM 73 C LIG 1 -7.417 0.717 1.180 0.00 0.00 +0.002 C ENDBRANCH 70 73 ENDBRANCH 1 70 BRANCH 11 74 ATOM 74 C LIG 1 -0.356 4.754 0.297 0.00 0.00 +0.127 C BRANCH 74 75 ATOM 75 C LIG 1 -0.794 6.194 0.456 0.00 0.00 +0.213 C ATOM 76 O LIG 1 -0.084 7.144 0.140 0.00 0.00 -0.276 OA ATOM 77 N LIG 1 -1.996 6.413 1.072 0.00 0.00 -0.329 N ATOM 78 H LIG 1 -2.792 5.812 0.860 0.00 0.00 +0.145 HD ATOM 79 H LIG 1 -2.258 7.392 1.094 0.00 0.00 +0.145 HD ENDBRANCH 74 75 ENDBRANCH 11 74 BRANCH 26 80 ATOM 80 C LIG 1 -5.803 -4.768 -1.648 0.00 0.00 +0.067 C BRANCH 80 81 ATOM 81 C LIG 1 -7.254 -4.655 -2.066 0.00 0.00 -0.045 A ATOM 82 C LIG 1 -7.667 -5.107 -3.327 0.00 0.00 +0.007 A ATOM 83 C LIG 1 -9.010 -5.017 -3.704 0.00 0.00 +0.045 A ATOM 84 C LIG 1 -9.937 -4.473 -2.820 0.00 0.00 +0.117 A ATOM 85 C LIG 1 -9.544 -4.013 -1.572 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -8.204 -4.102 -1.194 0.00 0.00 +0.007 A BRANCH 84 87 ATOM 87 O LIG 1 -11.258 -4.374 -3.145 0.00 0.00 -0.507 OA ATOM 88 H LIG 1 -11.381 -4.745 -4.035 0.00 0.00 +0.292 HD ENDBRANCH 84 87 ENDBRANCH 80 81 ENDBRANCH 26 80 BRANCH 6 89 ATOM 89 C LIG 1 -5.464 2.745 -1.187 0.00 0.00 +0.041 C BRANCH 89 90 ATOM 90 C LIG 1 -5.557 4.019 -2.038 0.00 0.00 +0.098 C BRANCH 90 91 ATOM 91 C LIG 1 -5.082 5.290 -1.361 0.00 0.00 +0.211 C ATOM 92 O LIG 1 -4.417 5.332 -0.333 0.00 0.00 -0.276 OA ATOM 93 N LIG 1 -5.409 6.435 -2.028 0.00 0.00 -0.329 N ATOM 94 H LIG 1 -5.991 6.438 -2.855 0.00 0.00 +0.145 HD ATOM 95 H LIG 1 -5.132 7.325 -1.635 0.00 0.00 +0.145 HD ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 6 89 TORSDOF 25