REMARK Name = BDB026754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.890 1.036 -0.587 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -0.993 -0.436 -0.568 0.00 0.00 +0.140 C ATOM 3 C LIG 1 0.414 -1.082 -0.406 0.00 0.00 +0.174 C ATOM 4 O LIG 1 1.021 -0.614 0.802 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 1.197 0.801 0.803 0.00 0.00 +0.209 C ATOM 6 C LIG 1 0.186 1.683 0.013 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.339 2.902 -0.062 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.037 -0.925 0.433 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -2.161 -0.374 1.718 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.122 -0.853 2.613 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.964 -1.894 2.236 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -5.143 -2.487 3.339 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.857 -2.459 0.969 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.900 -1.977 0.072 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 0.420 -2.598 -0.455 0.00 0.00 -0.017 A ATOM 16 C LIG 1 0.387 -3.370 0.716 0.00 0.00 +0.006 A ATOM 17 C LIG 1 0.365 -4.764 0.650 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.376 -5.404 -0.587 0.00 0.00 +0.000 A ATOM 19 C LIG 1 0.410 -4.652 -1.759 0.00 0.00 +0.000 A ATOM 20 C LIG 1 0.431 -3.257 -1.695 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 21 ATOM 21 C LIG 1 -1.961 1.812 -1.251 0.00 0.00 +0.185 C BRANCH 21 22 ATOM 22 C LIG 1 -2.616 2.861 -0.312 0.00 0.00 +0.325 C ATOM 23 O LIG 1 -2.527 2.838 0.910 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.428 3.757 -0.921 0.00 0.00 -0.479 OA ATOM 25 H LIG 1 -3.485 3.705 -1.890 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 26 ATOM 26 C LIG 1 -1.607 2.212 -2.699 0.00 0.00 +0.034 C BRANCH 26 28 ATOM 27 C LIG 1 -0.786 4.638 -2.517 0.00 0.00 +0.004 C ATOM 28 C LIG 1 -0.482 3.216 -2.956 0.00 0.00 -0.001 C ENDBRANCH 26 28 ENDBRANCH 21 26 ENDBRANCH 1 21 BRANCH 5 29 ATOM 29 C LIG 1 2.629 1.144 0.341 0.00 0.00 +0.076 C BRANCH 29 30 ATOM 30 C LIG 1 3.679 0.771 1.363 0.00 0.00 -0.042 A ATOM 31 C LIG 1 4.218 1.739 2.215 0.00 0.00 +0.023 A ATOM 32 C LIG 1 5.172 1.350 3.143 0.00 0.00 +0.111 A ATOM 33 N LIG 1 5.615 0.082 3.282 0.00 0.00 -0.263 NA ATOM 34 C LIG 1 5.073 -0.839 2.456 0.00 0.00 +0.111 A ATOM 35 C LIG 1 4.118 -0.549 1.495 0.00 0.00 +0.023 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 9