REMARK Name = BDB023156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.155 -3.320 1.692 0.00 0.00 -0.265 OA ATOM 2 C LIG 1 0.215 -2.267 1.196 0.00 0.00 +0.298 C ATOM 3 N LIG 1 -0.663 -1.232 0.840 0.00 0.00 -0.179 N ATOM 4 H LIG 1 -0.244 -0.383 0.463 0.00 0.00 +0.177 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.585 -1.966 0.847 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.880 -0.760 0.260 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 3.225 -0.735 0.044 0.00 0.00 +0.140 A ATOM 8 C LIG 1 3.805 -1.915 0.482 0.00 0.00 +0.056 A ATOM 9 C LIG 1 5.190 -2.051 0.337 0.00 0.00 +0.136 A ATOM 10 C LIG 1 5.936 -1.016 -0.237 0.00 0.00 +0.062 A ATOM 11 C LIG 1 5.324 0.165 -0.682 0.00 0.00 +0.036 A ATOM 12 F LIG 1 5.813 -3.165 0.744 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.934 0.319 -0.533 0.00 0.00 +0.070 A ATOM 14 C LIG 1 2.745 -2.704 0.998 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 6.098 1.204 -1.244 0.00 0.00 -0.330 N ATOM 16 C LIG 1 5.656 2.230 -2.147 0.00 0.00 +0.106 C ATOM 17 C LIG 1 7.138 2.507 -2.421 0.00 0.00 +0.038 C ATOM 18 C LIG 1 7.375 1.090 -1.891 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 2 5 BRANCH 3 19 ATOM 19 S LIG 1 -2.057 -0.884 1.681 0.00 0.00 +0.077 S ATOM 20 O LIG 1 -2.207 0.534 1.434 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -1.961 -1.442 3.006 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.364 -1.699 0.800 0.00 0.00 +0.134 A ATOM 23 C LIG 1 -4.684 -1.222 0.806 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -5.667 -1.893 0.050 0.00 0.00 +0.029 A ATOM 25 C LIG 1 -5.340 -3.008 -0.719 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.033 -3.479 -0.727 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -3.053 -2.832 0.027 0.00 0.00 +0.031 A BRANCH 23 28 ATOM 28 S LIG 1 -5.258 0.127 1.832 0.00 0.00 +0.027 S ATOM 29 O LIG 1 -4.507 0.081 3.070 0.00 0.00 -0.164 OA ATOM 30 O LIG 1 -6.707 0.022 1.885 0.00 0.00 -0.164 OA BRANCH 28 31 ATOM 31 C LIG 1 -4.941 1.669 1.010 0.00 0.00 +0.094 A ATOM 32 C LIG 1 -5.285 1.816 -0.338 0.00 0.00 +0.027 A ATOM 33 C LIG 1 -5.045 3.033 -0.978 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.470 4.092 -0.273 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.137 3.942 1.075 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.376 2.730 1.722 0.00 0.00 +0.027 A ENDBRANCH 28 31 ENDBRANCH 23 28 ENDBRANCH 19 22 ENDBRANCH 3 19 TORSDOF 6