REMARK Name = BDB044127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.221 -1.408 0.119 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.125 -0.689 -0.085 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.225 -1.419 0.305 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.116 -2.407 0.509 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.212 0.434 -0.578 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.600 -0.975 0.082 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 3.179 -1.657 -1.187 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 O LIG 1 3.013 -3.079 -1.045 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 3.330 -3.501 -1.875 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 2.501 -1.166 -2.464 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 S LIG 1 3.416 -1.648 -3.924 0.00 0.00 -0.026 S ATOM 12 O LIG 1 2.622 -1.248 -5.070 0.00 0.00 -0.174 OA ATOM 13 O LIG 1 3.742 -3.054 -3.739 0.00 0.00 -0.174 OA BRANCH 11 14 ATOM 14 C LIG 1 4.959 -0.711 -4.013 0.00 0.00 +0.131 C ATOM 15 C LIG 1 4.867 0.709 -3.442 0.00 0.00 +0.026 C ATOM 16 C LIG 1 6.236 1.343 -3.165 0.00 0.00 +0.002 C ATOM 17 C LIG 1 7.339 0.745 -4.026 0.00 0.00 +0.000 C ATOM 18 C LIG 1 7.484 -0.759 -3.795 0.00 0.00 +0.002 C ATOM 19 C LIG 1 6.167 -1.464 -3.453 0.00 0.00 +0.026 C ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 3.457 -1.328 1.320 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 3.053 -0.579 2.612 0.00 0.00 -0.009 C ATOM 22 C LIG 1 3.710 -1.265 3.828 0.00 0.00 +0.003 C ATOM 23 C LIG 1 3.754 -0.345 5.040 0.00 0.00 +0.000 C ATOM 24 C LIG 1 4.591 0.906 4.773 0.00 0.00 +0.000 C ATOM 25 C LIG 1 4.658 1.285 3.293 0.00 0.00 +0.000 C ATOM 26 C LIG 1 3.370 0.930 2.558 0.00 0.00 +0.003 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 27 O LIG 1 -3.864 -1.901 0.858 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -3.581 -0.759 0.504 0.00 0.00 +0.217 C ATOM 29 N LIG 1 -2.292 -0.416 0.167 0.00 0.00 -0.303 N ATOM 30 H LIG 1 -2.124 0.432 -0.365 0.00 0.00 +0.149 HD BRANCH 28 31 ATOM 31 C LIG 1 -4.611 0.352 0.286 0.00 0.00 +0.084 C BRANCH 31 32 ATOM 32 C LIG 1 -4.207 1.664 0.996 0.00 0.00 +0.048 C BRANCH 32 33 ATOM 33 C LIG 1 -5.011 2.880 0.586 0.00 0.00 -0.047 A ATOM 34 C LIG 1 -5.643 3.664 1.560 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -6.392 4.785 1.196 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.504 5.144 -0.145 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.861 4.387 -1.122 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.113 3.264 -0.760 0.00 0.00 +0.003 A ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -6.054 -0.121 0.584 0.00 0.00 +0.048 C BRANCH 39 40 ATOM 40 C LIG 1 -6.540 -0.032 2.017 0.00 0.00 -0.047 A ATOM 41 C LIG 1 -6.057 -0.892 3.012 0.00 0.00 +0.003 A ATOM 42 C LIG 1 -6.526 -0.801 4.323 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.478 0.159 4.662 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.974 1.016 3.685 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.515 0.915 2.368 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 28 31 ENDBRANCH 1 29 BRANCH 1 46 ATOM 46 C LIG 1 -1.416 -2.494 -0.962 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 -2.021 -1.998 -2.237 0.00 0.00 +0.038 A ATOM 48 N LIG 1 -3.149 -2.567 -2.780 0.00 0.00 -0.348 N ATOM 49 H LIG 1 -3.668 -3.351 -2.404 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -3.449 -1.887 -3.925 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -2.601 -0.906 -4.135 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -1.701 -0.971 -3.101 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17