REMARK Name = BDB062410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.409 -1.317 -1.818 0.00 0.00 -0.375 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.876 -1.490 -0.481 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 2.189 -0.739 -0.307 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 2.523 -0.677 1.079 0.00 0.00 -0.375 OA BRANCH 4 5 ATOM 5 C LIG 1 3.468 0.365 1.351 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 C LIG 1 3.666 0.498 2.863 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 O LIG 1 2.584 1.202 3.500 0.00 0.00 -0.377 OA BRANCH 7 8 ATOM 8 C LIG 1 1.404 0.402 3.663 0.00 0.00 +0.169 C BRANCH 8 9 ATOM 9 C LIG 1 0.480 1.086 4.661 0.00 0.00 +0.124 C BRANCH 9 12 ATOM 10 N LIG 1 0.472 3.181 3.426 0.00 0.00 -0.303 N ATOM 11 H LIG 1 1.472 3.001 3.336 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -0.296 2.220 4.032 0.00 0.00 +0.216 C ATOM 13 O LIG 1 -1.522 2.285 4.104 0.00 0.00 -0.276 OA BRANCH 10 14 ATOM 14 C LIG 1 -0.096 4.379 2.804 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 0.024 3.473 -0.991 0.00 0.00 +0.164 C ATOM 16 N LIG 1 -0.370 3.615 0.417 0.00 0.00 -0.286 N ATOM 17 C LIG 1 0.347 4.380 1.313 0.00 0.00 +0.237 C ATOM 18 O LIG 1 1.322 5.022 0.912 0.00 0.00 -0.274 OA ATOM 19 C LIG 1 -1.508 2.754 0.720 0.00 0.00 +0.140 C ATOM 20 C LIG 1 -1.963 2.204 -0.632 0.00 0.00 +0.134 C ATOM 21 C LIG 1 -0.666 2.185 -1.432 0.00 0.00 +0.065 C BRANCH 15 24 ATOM 22 N LIG 1 -0.130 5.905 -1.332 0.00 0.00 -0.310 N ATOM 23 H LIG 1 0.518 5.926 -0.545 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -0.420 4.671 -1.866 0.00 0.00 +0.234 C ATOM 25 O LIG 1 -0.906 4.528 -2.986 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -0.466 7.145 -1.990 0.00 0.00 +0.139 C BRANCH 26 30 ATOM 27 C LIG 1 -4.764 7.716 -1.934 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -4.031 7.681 -0.740 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -2.639 7.533 -0.751 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -1.951 7.400 -1.963 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -2.677 7.450 -3.158 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -4.065 7.620 -3.142 0.00 0.00 +0.009 A BRANCH 27 35 ATOM 33 C LIG 1 -6.638 9.876 -0.385 0.00 0.00 +0.067 C ATOM 34 C LIG 1 -7.055 8.730 -1.235 0.00 0.00 +0.053 A ATOM 35 C LIG 1 -6.228 7.833 -1.906 0.00 0.00 +0.042 A ATOM 36 S LIG 1 -7.200 6.709 -2.777 0.00 0.00 -0.075 S ATOM 37 C LIG 1 -8.607 7.484 -2.189 0.00 0.00 +0.156 A ATOM 38 N LIG 1 -8.418 8.518 -1.401 0.00 0.00 -0.252 NA ENDBRANCH 27 35 ENDBRANCH 26 30 ENDBRANCH 22 26 ENDBRANCH 15 24 BRANCH 20 39 ATOM 39 O LIG 1 -2.510 0.904 -0.511 0.00 0.00 -0.390 OA ATOM 40 H LIG 1 -2.839 0.633 -1.389 0.00 0.00 +0.210 HD ENDBRANCH 20 39 ENDBRANCH 14 17 BRANCH 14 41 ATOM 41 C LIG 1 0.266 5.673 3.607 0.00 0.00 -0.011 C ATOM 42 C LIG 1 -0.301 6.919 2.896 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -0.388 5.607 5.007 0.00 0.00 +0.013 C ATOM 44 C LIG 1 1.780 5.859 3.816 0.00 0.00 +0.013 C ENDBRANCH 14 41 ENDBRANCH 10 14 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 -0.938 -1.775 -1.952 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 C LIG 1 -1.543 -1.236 -3.248 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 O LIG 1 -2.954 -1.058 -3.078 0.00 0.00 -0.376 OA BRANCH 47 48 ATOM 48 C LIG 1 -3.609 -0.642 -4.279 0.00 0.00 +0.178 C BRANCH 48 49 ATOM 49 C LIG 1 -4.077 -1.831 -5.129 0.00 0.00 +0.132 C BRANCH 49 50 ATOM 50 N LIG 1 -5.369 -2.366 -4.700 0.00 0.00 -0.309 N ATOM 51 H LIG 1 -6.190 -1.830 -4.950 0.00 0.00 +0.149 HD ATOM 52 C LIG 1 -5.624 -3.215 -3.653 0.00 0.00 +0.244 C ATOM 53 O LIG 1 -6.753 -3.311 -3.186 0.00 0.00 -0.270 OA BRANCH 52 54 ATOM 54 C LIG 1 -4.536 -4.028 -3.086 0.00 0.00 +0.037 A ATOM 55 C LIG 1 -4.208 -3.870 -1.743 0.00 0.00 +0.013 A ATOM 56 C LIG 1 -3.131 -4.583 -1.207 0.00 0.00 +0.009 A ATOM 57 C LIG 1 -2.375 -5.478 -1.992 0.00 0.00 -0.018 A ATOM 58 C LIG 1 -2.783 -5.674 -3.325 0.00 0.00 +0.009 A ATOM 59 C LIG 1 -3.854 -4.957 -3.870 0.00 0.00 +0.013 A BRANCH 57 60 ATOM 60 C LIG 1 -1.149 -6.108 -1.450 0.00 0.00 -0.018 A ATOM 61 C LIG 1 -1.047 -6.515 -0.113 0.00 0.00 +0.010 A ATOM 62 C LIG 1 0.168 -6.974 0.431 0.00 0.00 +0.024 A ATOM 63 C LIG 1 1.339 -7.036 -0.330 0.00 0.00 +0.030 A ATOM 64 C LIG 1 1.201 -6.733 -1.692 0.00 0.00 +0.024 A ATOM 65 C LIG 1 -0.002 -6.261 -2.237 0.00 0.00 +0.010 A BRANCH 63 66 ATOM 66 N LIG 1 2.586 -7.363 0.199 0.00 0.00 -0.326 N ATOM 67 C LIG 1 3.751 -6.575 -0.301 0.00 0.00 +0.143 C ATOM 68 C LIG 1 4.589 -5.938 0.869 0.00 0.00 +0.161 C ATOM 69 N LIG 1 3.783 -5.442 2.007 0.00 0.00 -0.285 NA ATOM 70 C LIG 1 2.845 -4.369 1.639 0.00 0.00 +0.106 C ATOM 71 C LIG 1 3.004 -6.597 2.552 0.00 0.00 +0.105 C ATOM 72 C LIG 1 2.752 -7.800 1.594 0.00 0.00 +0.120 C BRANCH 68 73 ATOM 73 N LIG 1 5.439 -4.847 0.457 0.00 0.00 -0.294 N ATOM 74 H LIG 1 5.334 -3.994 0.987 0.00 0.00 +0.151 HD ATOM 75 C LIG 1 6.434 -5.013 -0.458 0.00 0.00 +0.247 C ATOM 76 O LIG 1 6.675 -6.089 -1.001 0.00 0.00 -0.270 OA BRANCH 75 77 ATOM 77 C LIG 1 7.184 -3.776 -0.846 0.00 0.00 +0.064 A ATOM 78 C LIG 1 7.725 -2.774 0.071 0.00 0.00 +0.073 A ATOM 79 C LIG 1 8.376 -1.705 -0.431 0.00 0.00 +0.083 A ATOM 80 C LIG 1 8.568 -1.545 -1.893 0.00 0.00 +0.249 A ATOM 81 O LIG 1 9.151 -0.573 -2.352 0.00 0.00 -0.268 OA ATOM 82 N LIG 1 8.058 -2.555 -2.670 0.00 0.00 -0.328 N ATOM 83 H LIG 1 8.220 -2.473 -3.666 0.00 0.00 +0.168 HD ATOM 84 C LIG 1 7.393 -3.645 -2.167 0.00 0.00 +0.099 A BRANCH 78 85 ATOM 85 C LIG 1 7.586 -2.964 1.547 0.00 0.00 +0.418 C ATOM 86 F LIG 1 8.298 -2.049 2.256 0.00 0.00 -0.166 F ATOM 87 F LIG 1 6.291 -2.820 1.933 0.00 0.00 -0.166 F ATOM 88 F LIG 1 7.998 -4.187 1.962 0.00 0.00 -0.166 F ENDBRANCH 78 85 ENDBRANCH 75 77 ENDBRANCH 68 73 ENDBRANCH 63 66 ENDBRANCH 57 60 ENDBRANCH 52 54 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 29