REMARK Name = BDB043242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.910 0.734 -0.643 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.977 1.003 0.320 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.771 1.698 1.035 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -4.176 0.334 0.290 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -4.413 -0.538 -0.549 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -5.200 0.777 1.360 0.00 0.00 +0.166 C BRANCH 6 7 ATOM 7 N LIG 1 -6.495 0.192 1.036 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -6.563 -0.819 1.063 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 -7.240 0.726 0.025 0.00 0.00 +0.401 C ATOM 10 O LIG 1 -7.075 1.839 -0.449 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 -8.132 -0.200 -0.387 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -8.971 0.046 -1.544 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -8.126 0.239 -2.809 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -9.924 1.222 -1.305 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -9.802 -1.237 -1.703 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -4.739 0.440 2.787 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -4.582 -1.035 3.076 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -3.352 -1.678 2.878 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -3.218 -3.043 3.141 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.309 -3.778 3.603 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.535 -3.148 3.806 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.671 -1.784 3.546 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 N LIG 1 0.510 1.044 -0.856 0.00 0.00 -0.308 N ATOM 24 H LIG 1 0.386 0.404 -1.632 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -0.605 1.335 -0.092 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -0.601 2.018 0.931 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 1.899 1.335 -0.462 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 2.462 0.260 0.517 0.00 0.00 +0.144 C BRANCH 28 29 ATOM 29 O LIG 1 1.794 0.296 1.780 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 1.998 -0.535 2.247 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 2.362 -1.150 -0.086 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 S LIG 1 3.176 -2.470 0.904 0.00 0.00 -0.143 S BRANCH 32 33 ATOM 33 C LIG 1 4.882 -1.821 1.174 0.00 0.00 +0.155 C BRANCH 33 34 ATOM 34 C LIG 1 5.559 -1.244 -0.070 0.00 0.00 +0.320 C ATOM 35 O LIG 1 5.095 -1.206 -1.200 0.00 0.00 -0.250 OA BRANCH 34 36 ATOM 36 O LIG 1 6.756 -0.684 0.279 0.00 0.00 -0.464 OA BRANCH 36 38 ATOM 37 C LIG 1 8.313 -1.032 -1.551 0.00 0.00 +0.048 C ATOM 38 C LIG 1 7.481 -0.029 -0.775 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 C LIG 1 5.759 -2.872 1.893 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 5.878 -4.287 1.278 0.00 0.00 -0.016 C ATOM 41 C LIG 1 6.458 -4.293 -0.135 0.00 0.00 +0.007 C ATOM 42 C LIG 1 6.752 -5.162 2.187 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 2.068 2.794 0.028 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 3.401 3.467 -0.372 0.00 0.00 -0.009 C ATOM 45 C LIG 1 4.628 2.851 0.325 0.00 0.00 +0.003 C ATOM 46 C LIG 1 5.825 3.799 0.440 0.00 0.00 +0.000 C ATOM 47 C LIG 1 5.833 4.848 -0.661 0.00 0.00 +0.000 C ATOM 48 C LIG 1 4.574 5.713 -0.621 0.00 0.00 +0.000 C ATOM 49 C LIG 1 3.341 4.976 -0.092 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 50 ATOM 50 C LIG 1 -2.241 1.311 -2.036 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 C LIG 1 -2.295 0.244 -3.077 0.00 0.00 +0.038 A ATOM 52 N LIG 1 -3.269 -0.728 -3.082 0.00 0.00 -0.348 N ATOM 53 H LIG 1 -4.003 -0.838 -2.385 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -3.032 -1.538 -4.154 0.00 0.00 +0.196 A ATOM 55 N LIG 1 -1.975 -1.147 -4.830 0.00 0.00 -0.244 NA ATOM 56 C LIG 1 -1.514 -0.037 -4.175 0.00 0.00 +0.133 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 23