REMARK Name = BDB054027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.369 0.324 1.560 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -2.610 -0.260 1.734 0.00 0.00 -0.260 N ATOM 3 N LIG 1 -3.627 0.571 1.411 0.00 0.00 -0.133 NA ATOM 4 C LIG 1 -3.022 1.682 1.004 0.00 0.00 +0.234 A ATOM 5 C LIG 1 -1.629 1.598 1.088 0.00 0.00 +0.091 A ENDROOT BRANCH 4 6 ATOM 6 O LIG 1 -3.721 2.757 0.584 0.00 0.00 -0.475 OA BRANCH 6 7 ATOM 7 C LIG 1 -5.134 2.555 0.532 0.00 0.00 +0.231 C BRANCH 7 8 ATOM 8 C LIG 1 -5.795 3.833 0.015 0.00 0.00 +0.041 C BRANCH 8 9 ATOM 9 C LIG 1 -5.377 4.163 -1.419 0.00 0.00 -0.000 C ATOM 10 C LIG 1 -6.075 5.415 -1.927 0.00 0.00 +0.004 C ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 BRANCH 2 11 ATOM 11 C LIG 1 -2.943 -1.568 2.296 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 C LIG 1 -3.088 -2.636 1.235 0.00 0.00 -0.008 A ATOM 13 C LIG 1 -4.274 -2.832 0.504 0.00 0.00 +0.047 A ATOM 14 CL LIG 1 -5.712 -1.926 0.814 0.00 0.00 -0.083 Cl ATOM 15 C LIG 1 -4.350 -3.811 -0.493 0.00 0.00 +0.040 A ATOM 16 C LIG 1 -3.246 -4.612 -0.764 0.00 0.00 +0.042 A ATOM 17 CL LIG 1 -3.339 -5.813 -1.991 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 -2.069 -4.453 -0.041 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -1.993 -3.476 0.955 0.00 0.00 +0.008 A ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 1 20 ATOM 20 C LIG 1 -0.056 -0.320 1.864 0.00 0.00 +0.055 C BRANCH 20 21 ATOM 21 C LIG 1 0.933 -0.253 0.693 0.00 0.00 +0.007 C BRANCH 21 22 ATOM 22 C LIG 1 0.492 -1.090 -0.515 0.00 0.00 +0.010 C BRANCH 22 23 ATOM 23 C LIG 1 1.500 -1.033 -1.663 0.00 0.00 +0.097 C BRANCH 23 26 ATOM 24 N LIG 1 3.867 -1.395 -2.154 0.00 0.00 -0.190 N ATOM 25 H LIG 1 3.778 -0.659 -2.848 0.00 0.00 +0.176 HD ATOM 26 C LIG 1 2.781 -1.787 -1.362 0.00 0.00 +0.232 C ATOM 27 O LIG 1 2.871 -2.642 -0.494 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 S LIG 1 5.329 -2.165 -2.213 0.00 0.00 +0.045 S ATOM 29 O LIG 1 6.120 -1.387 -3.145 0.00 0.00 -0.155 OA ATOM 30 O LIG 1 5.089 -3.569 -2.459 0.00 0.00 -0.155 OA BRANCH 28 31 ATOM 31 C LIG 1 6.024 -1.962 -0.573 0.00 0.00 +0.188 C BRANCH 31 32 ATOM 32 C LIG 1 6.479 -0.548 -0.222 0.00 0.00 +0.024 C BRANCH 32 33 ATOM 33 C LIG 1 5.333 0.415 0.095 0.00 0.00 +0.001 C BRANCH 33 35 ATOM 34 C LIG 1 6.449 1.744 1.970 0.00 0.00 +0.004 C ATOM 35 C LIG 1 5.811 1.784 0.590 0.00 0.00 -0.003 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 16