REMARK Name = BDB057675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.354 -0.413 -0.763 0.00 0.00 -0.002 A ATOM 2 C LIG 1 0.410 -0.588 0.268 0.00 0.00 +0.124 A ATOM 3 C LIG 1 0.798 -1.213 1.458 0.00 0.00 +0.049 A ATOM 4 C LIG 1 2.116 -1.642 1.637 0.00 0.00 +0.050 A ATOM 5 C LIG 1 3.057 -1.440 0.633 0.00 0.00 +0.129 A ATOM 6 C LIG 1 2.676 -0.853 -0.573 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.987 0.256 -2.070 0.00 0.00 +0.038 C BRANCH 7 9 ATOM 8 C LIG 1 2.260 2.442 -1.737 0.00 0.00 +0.004 C ATOM 9 C LIG 1 0.909 1.783 -1.981 0.00 0.00 +0.001 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 O LIG 1 -0.853 -0.136 -0.005 0.00 0.00 -0.492 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.835 -0.115 1.029 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 -2.621 -1.426 1.075 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 -3.388 -1.694 -0.220 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 O LIG 1 -4.336 -0.663 -0.496 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.577 -0.730 0.068 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -6.433 0.310 -0.301 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -7.736 0.381 0.198 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -8.210 -0.591 1.091 0.00 0.00 -0.025 A ATOM 19 C LIG 1 -7.347 -1.638 1.451 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -6.042 -1.705 0.946 0.00 0.00 +0.046 A BRANCH 18 21 ATOM 21 C LIG 1 -9.620 -0.563 1.639 0.00 0.00 +0.172 C ATOM 22 C LIG 1 -10.120 0.815 2.037 0.00 0.00 +0.238 C ATOM 23 O LIG 1 -9.586 1.560 2.849 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -11.269 1.148 1.383 0.00 0.00 -0.246 N ATOM 25 H LIG 1 -11.722 2.032 1.550 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -11.805 0.260 0.515 0.00 0.00 +0.279 C ATOM 27 O LIG 1 -12.833 0.427 -0.118 0.00 0.00 -0.263 OA ATOM 28 S LIG 1 -10.829 -1.180 0.421 0.00 0.00 -0.050 S ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 29 ATOM 29 O LIG 1 4.332 -1.902 0.866 0.00 0.00 -0.456 OA BRANCH 29 30 ATOM 30 C LIG 1 5.376 -1.058 0.559 0.00 0.00 +0.128 A ATOM 31 C LIG 1 6.482 -1.628 -0.068 0.00 0.00 +0.046 A ATOM 32 C LIG 1 7.591 -0.839 -0.383 0.00 0.00 +0.007 A ATOM 33 C LIG 1 7.612 0.528 -0.064 0.00 0.00 -0.045 A ATOM 34 C LIG 1 6.500 1.081 0.592 0.00 0.00 +0.007 A ATOM 35 C LIG 1 5.391 0.293 0.909 0.00 0.00 +0.046 A BRANCH 33 36 ATOM 36 C LIG 1 8.806 1.406 -0.395 0.00 0.00 +0.013 C ATOM 37 C LIG 1 10.046 0.977 0.393 0.00 0.00 +0.012 C ATOM 38 C LIG 1 9.097 1.428 -1.898 0.00 0.00 +0.012 C ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 12