REMARK Name = BDB055428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.915 -0.579 0.979 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.278 -0.137 1.167 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.802 0.892 0.354 0.00 0.00 -0.020 A ATOM 4 C LIG 1 1.936 1.637 -0.633 0.00 0.00 +0.046 C ATOM 5 C LIG 1 4.167 1.256 0.495 0.00 0.00 -0.013 A ATOM 6 C LIG 1 4.970 0.573 1.426 0.00 0.00 +0.009 A ATOM 7 C LIG 1 4.448 -0.452 2.208 0.00 0.00 +0.002 A ATOM 8 C LIG 1 3.111 -0.809 2.073 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 4.779 2.331 -0.298 0.00 0.00 -0.017 A ATOM 10 C LIG 1 4.716 3.664 0.137 0.00 0.00 +0.010 A ATOM 11 C LIG 1 5.300 4.688 -0.614 0.00 0.00 +0.020 A ATOM 12 C LIG 1 5.957 4.385 -1.803 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 6.677 5.645 -2.727 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 6.036 3.067 -2.249 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.450 2.045 -1.497 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 -0.048 -0.671 2.394 0.00 0.00 +0.075 S ATOM 17 O LIG 1 0.250 0.456 3.254 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.043 -2.027 2.890 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 -1.696 -0.363 1.741 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -2.793 -1.242 1.895 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -2.680 -2.503 2.716 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -4.021 -0.907 1.256 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -5.222 -1.819 1.360 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -4.127 0.302 0.538 0.00 0.00 +0.125 A ATOM 25 C LIG 1 -3.054 1.188 0.461 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -1.841 0.851 1.049 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 -5.346 0.632 -0.001 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 -5.299 0.979 -1.396 0.00 0.00 +0.278 C ATOM 29 C LIG 1 -6.345 0.140 -2.115 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 -5.640 2.458 -1.563 0.00 0.00 +0.346 C ATOM 31 O LIG 1 -5.597 3.058 -2.627 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 -6.006 3.058 -0.403 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 -5.989 2.408 0.334 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 0.672 -1.596 -0.088 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 1.464 -2.893 0.090 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 36 C LIG 1 1.257 -3.672 -2.332 0.00 0.00 +0.004 C ATOM 37 C LIG 1 1.015 -4.001 -0.867 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11