REMARK Name = BDB054028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.109 0.515 -1.649 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -2.640 -0.422 -0.781 0.00 0.00 -0.260 N ATOM 3 N LIG 1 -3.266 0.133 0.282 0.00 0.00 -0.133 NA ATOM 4 C LIG 1 -3.178 1.440 0.054 0.00 0.00 +0.234 A ATOM 5 C LIG 1 -2.492 1.738 -1.130 0.00 0.00 +0.091 A ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -1.349 0.140 -2.883 0.00 0.00 +0.056 C BRANCH 6 7 ATOM 7 C LIG 1 -0.709 1.313 -3.636 0.00 0.00 +0.015 C BRANCH 7 8 ATOM 8 C LIG 1 0.400 2.053 -2.886 0.00 0.00 +0.098 C BRANCH 8 11 ATOM 9 N LIG 1 1.581 0.742 -1.187 0.00 0.00 -0.190 N ATOM 10 H LIG 1 0.873 1.055 -0.526 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 1.547 1.139 -2.530 0.00 0.00 +0.232 C ATOM 12 O LIG 1 2.377 0.780 -3.353 0.00 0.00 -0.274 OA BRANCH 9 13 ATOM 13 S LIG 1 2.486 -0.518 -0.601 0.00 0.00 +0.045 S ATOM 14 O LIG 1 2.110 -0.601 0.795 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 2.317 -1.646 -1.487 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 4.165 0.101 -0.698 0.00 0.00 +0.188 C BRANCH 16 17 ATOM 17 C LIG 1 5.213 -0.964 -0.381 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 5.258 -1.361 1.098 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 7.752 -1.898 1.237 0.00 0.00 +0.004 C ATOM 20 C LIG 1 6.330 -2.408 1.411 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 2 21 ATOM 21 C LIG 1 -2.696 -1.877 -0.944 0.00 0.00 +0.180 C BRANCH 21 22 ATOM 22 C LIG 1 -1.469 -2.577 -0.407 0.00 0.00 -0.008 A ATOM 23 C LIG 1 -0.687 -3.446 -1.188 0.00 0.00 +0.047 A ATOM 24 CL LIG 1 -1.046 -3.761 -2.850 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 0.420 -4.103 -0.642 0.00 0.00 +0.040 A ATOM 26 C LIG 1 0.758 -3.900 0.692 0.00 0.00 +0.042 A ATOM 27 CL LIG 1 2.135 -4.691 1.357 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 -0.009 -3.059 1.490 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.117 -2.406 0.946 0.00 0.00 +0.008 A ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 30 ATOM 30 O LIG 1 -3.708 2.347 0.900 0.00 0.00 -0.475 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.381 1.784 2.026 0.00 0.00 +0.231 C BRANCH 31 32 ATOM 32 C LIG 1 -4.935 2.918 2.888 0.00 0.00 +0.041 C BRANCH 32 33 ATOM 33 C LIG 1 -5.997 3.739 2.152 0.00 0.00 -0.000 C ATOM 34 C LIG 1 -6.561 4.839 3.037 0.00 0.00 +0.004 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 15