REMARK Name = BDB045386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.172 -2.479 0.765 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.779 -0.789 -0.115 0.00 0.00 +0.219 C ATOM 3 N LIG 1 -1.446 -1.753 0.803 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -1.917 -1.755 1.698 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.069 -0.516 -1.081 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.145 -0.141 0.063 0.00 0.00 +0.100 C BRANCH 6 7 ATOM 7 C LIG 1 -3.380 0.445 1.468 0.00 0.00 +0.049 C BRANCH 7 8 ATOM 8 C LIG 1 -2.462 1.595 1.795 0.00 0.00 -0.047 A ATOM 9 C LIG 1 -2.737 2.878 1.303 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -1.892 3.949 1.601 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.757 3.747 2.387 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -0.472 2.475 2.877 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.322 1.406 2.587 0.00 0.00 +0.003 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.200 -1.192 -0.293 0.00 0.00 +0.179 C BRANCH 14 15 ATOM 15 S LIG 1 -5.651 -0.513 -1.089 0.00 0.00 -0.025 S ATOM 16 O LIG 1 -5.779 0.869 -0.660 0.00 0.00 -0.174 OA ATOM 17 O LIG 1 -6.734 -1.439 -0.812 0.00 0.00 -0.174 OA BRANCH 15 19 ATOM 18 C LIG 1 -6.628 0.006 -3.580 0.00 0.00 +0.035 C ATOM 19 C LIG 1 -5.353 -0.531 -2.902 0.00 0.00 +0.079 C ATOM 20 C LIG 1 -5.087 -1.958 -3.396 0.00 0.00 +0.035 C ATOM 21 C LIG 1 -4.176 0.384 -3.263 0.00 0.00 +0.035 C ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 0.964 -1.507 1.157 0.00 0.00 +0.234 C ATOM 23 N LIG 1 1.788 -1.087 0.135 0.00 0.00 -0.308 N ATOM 24 H LIG 1 1.346 -1.083 -0.783 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 1.038 -1.063 2.305 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 2.756 0.013 0.308 0.00 0.00 +0.104 C BRANCH 26 27 ATOM 27 C LIG 1 3.264 0.526 -1.078 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 O LIG 1 4.094 -0.505 -1.660 0.00 0.00 -0.387 OA ATOM 29 H LIG 1 3.488 -1.237 -1.876 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 2.191 0.891 -2.138 0.00 0.00 +0.148 C BRANCH 30 31 ATOM 31 C LIG 1 1.416 2.167 -1.986 0.00 0.00 +0.020 C ATOM 32 C LIG 1 0.430 2.390 -0.868 0.00 0.00 +0.006 C ATOM 33 C LIG 1 1.686 3.214 -0.933 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 O LIG 1 1.296 -0.216 -2.335 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 0.381 0.084 -2.136 0.00 0.00 +0.210 HD ENDBRANCH 30 34 ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 3.917 -0.475 1.216 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 5.053 0.533 1.484 0.00 0.00 -0.009 C ATOM 38 C LIG 1 4.548 1.804 2.184 0.00 0.00 +0.003 C ATOM 39 C LIG 1 5.691 2.765 2.510 0.00 0.00 +0.000 C ATOM 40 C LIG 1 6.782 2.088 3.331 0.00 0.00 +0.000 C ATOM 41 C LIG 1 7.291 0.821 2.653 0.00 0.00 +0.000 C ATOM 42 C LIG 1 6.150 -0.140 2.330 0.00 0.00 +0.003 C ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 23 26 ENDBRANCH 1 22 BRANCH 1 43 ATOM 43 C LIG 1 0.070 -3.324 -0.498 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 C LIG 1 -1.053 -4.257 -0.814 0.00 0.00 +0.038 A ATOM 45 N LIG 1 -1.460 -5.292 -0.009 0.00 0.00 -0.348 N ATOM 46 H LIG 1 -1.074 -5.565 0.885 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 -2.534 -5.884 -0.613 0.00 0.00 +0.196 A ATOM 48 N LIG 1 -2.809 -5.319 -1.765 0.00 0.00 -0.244 NA ATOM 49 C LIG 1 -1.884 -4.322 -1.911 0.00 0.00 +0.133 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18