REMARK Name = BDB045319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.622 0.148 0.976 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.695 -1.296 0.630 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -0.334 -2.026 0.841 0.00 0.00 +0.045 C ATOM 4 C LIG 1 0.905 -1.185 0.473 0.00 0.00 +0.026 C ATOM 5 C LIG 1 0.634 0.203 -0.131 0.00 0.00 +0.053 C ATOM 6 C LIG 1 0.217 0.156 -1.612 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.489 0.895 0.658 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.407 2.095 0.927 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.803 -2.057 1.372 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.781 -2.224 2.769 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.796 -2.932 3.417 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.846 -3.473 2.678 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -6.092 -4.348 3.480 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.891 -3.310 1.296 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.873 -2.608 0.645 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -0.308 -3.400 0.172 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -0.359 -4.562 0.962 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -0.367 -5.824 0.367 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.438 -7.232 1.355 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.322 -5.952 -1.018 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.272 -4.809 -1.814 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.268 -3.543 -1.224 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.855 0.888 1.382 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -2.637 1.416 2.796 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -3.715 2.192 3.516 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -2.427 2.873 3.142 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.308 1.946 0.359 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.346 1.233 -0.908 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -3.613 0.158 -1.553 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -5.630 0.955 -0.291 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -5.677 2.076 -3.142 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.596 2.554 -2.156 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -5.072 3.848 -1.484 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -3.291 2.807 -2.925 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 1.901 1.101 0.012 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 3.188 0.613 -0.643 0.00 0.00 +0.218 C ATOM 37 N LIG 1 4.253 1.439 -0.316 0.00 0.00 -0.285 N ATOM 38 H LIG 1 4.048 2.224 0.290 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 3.231 -0.371 -1.369 0.00 0.00 -0.275 OA BRANCH 37 40 ATOM 40 C LIG 1 5.595 1.319 -0.730 0.00 0.00 +0.033 A ATOM 41 C LIG 1 6.070 0.305 -1.560 0.00 0.00 +0.023 A ATOM 42 C LIG 1 7.422 0.258 -1.923 0.00 0.00 +0.006 A ATOM 43 C LIG 1 8.319 1.230 -1.465 0.00 0.00 -0.037 A ATOM 44 C LIG 1 7.845 2.242 -0.626 0.00 0.00 +0.006 A ATOM 45 C LIG 1 6.495 2.285 -0.265 0.00 0.00 +0.023 A BRANCH 43 46 ATOM 46 C LIG 1 9.777 1.161 -1.833 0.00 0.00 +0.155 C BRANCH 46 47 ATOM 47 C LIG 1 10.581 0.340 -0.862 0.00 0.00 +0.309 C ATOM 48 O LIG 1 10.792 -0.859 -0.926 0.00 0.00 -0.251 OA BRANCH 47 49 ATOM 49 O LIG 1 11.066 1.066 0.167 0.00 0.00 -0.480 OA ATOM 50 H LIG 1 11.523 0.402 0.726 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 13