REMARK Name = BDB043150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.292 -0.078 1.216 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.730 0.369 0.150 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.923 -0.319 0.166 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.121 -0.902 0.976 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.485 1.277 -0.644 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.029 -0.019 -0.754 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.905 -1.289 -0.866 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.043 -1.272 -1.906 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.864 -2.581 -1.829 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.474 -3.580 -2.912 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.696 -3.010 -4.313 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.484 -1.497 -4.394 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.512 -1.005 -3.328 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.769 1.285 -0.327 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 -4.532 1.809 -1.418 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -5.475 1.589 -1.297 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.652 1.123 0.919 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 -5.216 2.471 1.380 0.00 0.00 +0.080 C BRANCH 18 19 ATOM 19 S LIG 1 -6.644 2.252 2.490 0.00 0.00 -0.085 S BRANCH 19 20 ATOM 20 C LIG 1 -7.870 1.829 1.346 0.00 0.00 +0.209 A ATOM 21 N LIG 1 -9.181 1.635 1.668 0.00 0.00 -0.223 N ATOM 22 C LIG 1 -9.840 1.732 2.939 0.00 0.00 +0.177 C ATOM 23 N LIG 1 -9.867 1.293 0.561 0.00 0.00 -0.043 NA ATOM 24 N LIG 1 -8.969 1.288 -0.416 0.00 0.00 -0.022 NA ATOM 25 N LIG 1 -7.718 1.612 0.058 0.00 0.00 -0.102 NA ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 N LIG 1 1.548 0.603 0.891 0.00 0.00 -0.300 N ATOM 27 H LIG 1 1.447 1.535 0.497 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.699 -0.103 0.601 0.00 0.00 +0.255 C ATOM 29 O LIG 1 2.789 -1.319 0.760 0.00 0.00 -0.272 OA BRANCH 28 30 ATOM 30 C LIG 1 3.847 0.767 0.058 0.00 0.00 +0.267 C BRANCH 30 31 ATOM 31 O LIG 1 5.109 0.098 0.181 0.00 0.00 -0.437 OA BRANCH 31 32 ATOM 32 C LIG 1 5.597 0.030 1.448 0.00 0.00 +0.404 C ATOM 33 N LIG 1 6.801 -0.649 1.505 0.00 0.00 -0.267 N ATOM 34 C LIG 1 7.449 -1.199 0.316 0.00 0.00 +0.112 C ATOM 35 C LIG 1 8.943 -1.398 0.536 0.00 0.00 +0.037 C ATOM 36 C LIG 1 9.200 -2.356 1.708 0.00 0.00 +0.054 C ATOM 37 C LIG 1 8.180 -2.195 2.847 0.00 0.00 +0.037 C ATOM 38 C LIG 1 7.451 -0.856 2.795 0.00 0.00 +0.112 C ATOM 39 O LIG 1 5.038 0.527 2.419 0.00 0.00 -0.226 OA BRANCH 36 40 ATOM 40 N LIG 1 10.573 -2.194 2.197 0.00 0.00 -0.327 NA ATOM 41 H LIG 1 10.702 -1.255 2.575 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 11.226 -2.269 1.416 0.00 0.00 +0.118 HD ENDBRANCH 36 40 ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 43 ATOM 43 C LIG 1 3.591 1.044 -1.431 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 4.323 2.279 -1.906 0.00 0.00 -0.043 A ATOM 45 C LIG 1 5.662 2.201 -2.312 0.00 0.00 +0.004 A ATOM 46 C LIG 1 6.343 3.346 -2.726 0.00 0.00 +0.000 A ATOM 47 C LIG 1 5.696 4.581 -2.727 0.00 0.00 +0.000 A ATOM 48 C LIG 1 4.367 4.671 -2.318 0.00 0.00 +0.000 A ATOM 49 C LIG 1 3.681 3.527 -1.909 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 30 43 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 50 ATOM 50 C LIG 1 -0.167 0.301 2.627 0.00 0.00 +0.100 C BRANCH 50 52 ATOM 51 C LIG 1 -0.279 -2.207 3.806 0.00 0.00 +0.084 C ATOM 52 S LIG 1 -1.398 -0.859 3.338 0.00 0.00 -0.162 S ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 19