REMARK Name = BDB031428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.075 0.504 0.658 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -1.367 1.084 0.293 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.418 0.331 0.801 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -3.602 0.608 0.824 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.853 -0.888 1.387 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -2.515 -1.966 1.951 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -1.749 -3.027 2.459 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -0.331 -2.932 2.385 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.314 -1.828 1.814 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.469 -0.802 1.315 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 0.724 1.376 1.646 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.137 1.861 2.832 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.866 2.644 3.732 0.00 0.00 +0.020 A ATOM 14 C LIG 1 2.197 2.948 3.466 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 3.092 3.915 4.569 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 2.806 2.474 2.309 0.00 0.00 +0.020 A ATOM 17 C LIG 1 2.077 1.690 1.410 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 7 18 ATOM 18 C LIG 1 -2.382 -4.257 3.110 0.00 0.00 +0.085 C ATOM 19 C LIG 1 -2.240 -4.181 4.633 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -3.854 -4.493 2.744 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 -1.675 -5.424 2.669 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -1.569 -5.347 1.706 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 7 18 BRANCH 1 23 ATOM 23 O LIG 1 0.718 0.245 -0.506 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 0.098 -0.468 -1.576 0.00 0.00 +0.169 C BRANCH 24 29 ATOM 25 C LIG 1 3.170 0.726 -5.896 0.00 0.00 +0.109 C ATOM 26 C LIG 1 2.166 -0.378 -5.697 0.00 0.00 +0.212 C ATOM 27 N LIG 1 1.909 -0.705 -4.393 0.00 0.00 -0.301 N ATOM 28 C LIG 1 0.744 -1.421 -3.890 0.00 0.00 +0.115 C ATOM 29 C LIG 1 1.199 -0.978 -2.489 0.00 0.00 +0.049 C ATOM 30 C LIG 1 2.083 0.075 -3.179 0.00 0.00 +0.115 C ATOM 31 O LIG 1 1.612 -0.929 -6.645 0.00 0.00 -0.276 OA ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 2 32 ATOM 32 C LIG 1 -1.584 2.478 -0.076 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -0.668 3.052 -1.135 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -0.932 2.743 -2.431 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -0.137 3.294 -3.381 0.00 0.00 +0.131 A ATOM 36 C LIG 1 0.929 4.133 -3.103 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 1.909 4.764 -4.360 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 1.190 4.442 -1.776 0.00 0.00 +0.023 A ATOM 39 C LIG 1 0.379 3.903 -0.778 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8