REMARK Name = BDB044764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.349 1.230 0.601 0.00 0.00 +0.243 C ATOM 2 N LIG 1 -0.608 0.334 1.018 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.484 -0.176 1.887 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.362 1.689 -0.540 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.662 -0.163 0.132 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.896 -0.564 0.983 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 -2.518 -1.601 1.903 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -2.507 -2.440 1.407 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -3.486 0.583 1.818 0.00 0.00 +0.044 C BRANCH 9 10 ATOM 10 C LIG 1 -3.911 1.779 0.969 0.00 0.00 +0.078 C BRANCH 10 11 ATOM 11 S LIG 1 -4.878 2.980 1.945 0.00 0.00 -0.106 S BRANCH 11 12 ATOM 12 C LIG 1 -6.481 2.187 1.988 0.00 0.00 +0.097 A ATOM 13 N LIG 1 -6.689 1.093 1.220 0.00 0.00 -0.249 NA ATOM 14 C LIG 1 -7.915 0.528 1.269 0.00 0.00 +0.112 A ATOM 15 C LIG 1 -8.953 1.000 2.054 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -8.723 2.126 2.834 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -7.470 2.733 2.800 0.00 0.00 +0.035 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 -1.092 -1.327 -0.711 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 -2.072 -1.982 -1.713 0.00 0.00 -0.009 C ATOM 20 C LIG 1 -2.712 -0.984 -2.687 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -1.698 -0.353 -3.643 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -0.623 -1.331 -4.124 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -1.040 -2.785 -3.945 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -1.368 -3.121 -2.488 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 2 5 BRANCH 1 25 ATOM 25 C LIG 1 1.411 1.583 1.660 0.00 0.00 +0.213 C BRANCH 25 26 ATOM 26 O LIG 1 2.462 2.331 1.061 0.00 0.00 -0.295 OA BRANCH 26 27 ATOM 27 P LIG 1 3.744 1.599 0.430 0.00 0.00 +0.331 P ATOM 28 O LIG 1 4.795 2.550 -0.043 0.00 0.00 -0.259 OA BRANCH 27 29 ATOM 29 O LIG 1 4.292 0.779 1.705 0.00 0.00 -0.324 OA ATOM 30 H LIG 1 4.806 1.372 2.287 0.00 0.00 +0.220 HD ENDBRANCH 27 29 BRANCH 27 31 ATOM 31 C LIG 1 3.208 0.346 -0.717 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 4.316 -0.534 -1.288 0.00 0.00 +0.017 C BRANCH 32 33 ATOM 33 C LIG 1 5.185 0.198 -2.312 0.00 0.00 +0.036 C BRANCH 33 34 ATOM 34 C LIG 1 6.250 -0.708 -2.881 0.00 0.00 -0.047 A ATOM 35 C LIG 1 5.973 -1.542 -3.971 0.00 0.00 +0.003 A ATOM 36 C LIG 1 6.965 -2.373 -4.495 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.239 -2.381 -3.934 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.521 -1.561 -2.842 0.00 0.00 +0.000 A ATOM 39 C LIG 1 7.530 -0.732 -2.316 0.00 0.00 +0.003 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 40 ATOM 40 C LIG 1 0.811 2.461 2.770 0.00 0.00 +0.041 C BRANCH 40 41 ATOM 41 C LIG 1 0.317 1.698 4.004 0.00 0.00 +0.003 C BRANCH 41 43 ATOM 42 C LIG 1 0.936 0.433 6.094 0.00 0.00 +0.004 C ATOM 43 C LIG 1 1.459 1.122 4.843 0.00 0.00 -0.003 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 25 40 ENDBRANCH 1 25 TORSDOF 20