REMARK Name = BDB021692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.268 1.142 -0.281 0.00 0.00 -0.278 N ATOM 2 C LIG 1 0.076 2.397 0.260 0.00 0.00 +0.307 C ATOM 3 N LIG 1 1.228 2.940 -0.270 0.00 0.00 -0.269 N ATOM 4 H LIG 1 1.868 2.275 -0.674 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.600 2.930 1.136 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -1.466 0.483 0.293 0.00 0.00 +0.080 C ATOM 7 C LIG 1 -1.399 -1.058 0.307 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -2.784 -1.711 0.207 0.00 0.00 +0.086 C ATOM 9 N LIG 1 -3.760 -0.930 0.959 0.00 0.00 -0.300 NA ATOM 10 C LIG 1 -3.988 0.389 0.346 0.00 0.00 +0.086 C ATOM 11 C LIG 1 -2.760 0.963 -0.372 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 -5.026 -1.608 1.297 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -5.576 -2.554 0.225 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -4.988 -2.226 2.716 0.00 0.00 +0.018 C BRANCH 14 15 ATOM 15 C LIG 1 -3.914 -3.256 3.074 0.00 0.00 -0.002 C ATOM 16 C LIG 1 -4.113 -4.629 2.455 0.00 0.00 +0.004 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 6 BRANCH 3 17 ATOM 17 C LIG 1 1.749 4.231 -0.050 0.00 0.00 +0.035 A ATOM 18 C LIG 1 3.058 4.476 -0.485 0.00 0.00 +0.035 A ATOM 19 C LIG 1 3.653 5.739 -0.325 0.00 0.00 +0.057 A ATOM 20 C LIG 1 2.918 6.761 0.290 0.00 0.00 +0.012 A ATOM 21 C LIG 1 1.613 6.527 0.717 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.029 5.269 0.543 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 5.073 5.973 -0.773 0.00 0.00 +0.417 C ATOM 24 F LIG 1 5.400 5.259 -1.888 0.00 0.00 -0.166 F ATOM 25 F LIG 1 5.336 7.274 -1.078 0.00 0.00 -0.166 F ATOM 26 F LIG 1 5.982 5.618 0.175 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 0.144 0.763 -1.639 0.00 0.00 +0.144 C BRANCH 27 30 ATOM 28 C LIG 1 3.340 -1.178 -0.796 0.00 0.00 +0.048 A ATOM 29 C LIG 1 2.079 -0.594 -0.670 0.00 0.00 +0.029 A ATOM 30 C LIG 1 1.525 0.145 -1.727 0.00 0.00 -0.028 A ATOM 31 C LIG 1 2.260 0.270 -2.916 0.00 0.00 +0.005 A ATOM 32 C LIG 1 3.521 -0.317 -3.040 0.00 0.00 +0.002 A ATOM 33 C LIG 1 4.059 -1.046 -1.981 0.00 0.00 +0.024 A BRANCH 28 34 ATOM 34 N LIG 1 3.873 -1.978 0.261 0.00 0.00 -0.217 N ATOM 35 H LIG 1 3.689 -1.594 1.190 0.00 0.00 +0.174 HD BRANCH 34 36 ATOM 36 S LIG 1 3.361 -3.608 0.295 0.00 0.00 +0.065 S ATOM 37 O LIG 1 3.964 -4.161 1.490 0.00 0.00 -0.151 OA ATOM 38 O LIG 1 1.919 -3.612 0.154 0.00 0.00 -0.151 OA BRANCH 36 40 ATOM 39 C LIG 1 5.382 -4.543 -1.190 0.00 0.00 +0.030 C ATOM 40 C LIG 1 4.056 -4.371 -1.100 0.00 0.00 +0.148 C ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 28 34 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 11