REMARK Name = BDB063197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.983 0.050 1.046 0.00 0.00 -0.181 NA ATOM 2 C LIG 1 2.129 1.185 0.629 0.00 0.00 +0.113 C ATOM 3 C LIG 1 1.282 0.800 -0.574 0.00 0.00 +0.067 C ATOM 4 C LIG 1 0.360 -0.381 -0.243 0.00 0.00 +0.130 C ATOM 5 N LIG 1 -0.002 -1.082 -1.439 0.00 0.00 -0.286 N ATOM 6 H LIG 1 0.616 -1.614 -2.037 0.00 0.00 +0.151 HD ATOM 7 C LIG 1 -1.347 -1.089 -1.621 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -1.977 -1.642 -2.491 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 -1.874 -0.255 -0.475 0.00 0.00 +0.130 C ATOM 10 N LIG 1 -0.914 0.158 0.308 0.00 0.00 -0.252 NA ATOM 11 C LIG 1 0.961 -1.329 0.806 0.00 0.00 +0.067 C ATOM 12 C LIG 1 2.483 -1.308 0.750 0.00 0.00 +0.113 C ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 -3.297 0.073 -0.249 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -4.312 -0.304 -1.134 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.644 0.036 -0.869 0.00 0.00 +0.016 A ATOM 16 C LIG 1 -5.964 0.755 0.281 0.00 0.00 +0.018 A ATOM 17 BR LIG 1 -7.763 1.212 0.634 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 -4.965 1.139 1.171 0.00 0.00 +0.016 A ATOM 19 C LIG 1 -3.635 0.799 0.905 0.00 0.00 +0.011 A ENDBRANCH 9 13 BRANCH 1 21 ATOM 20 C LIG 1 5.138 0.350 -0.550 0.00 0.00 +0.215 C ATOM 21 S LIG 1 4.652 0.282 1.163 0.00 0.00 +0.029 S ATOM 22 O LIG 1 5.232 -0.913 1.737 0.00 0.00 -0.158 OA ATOM 23 O LIG 1 4.883 1.588 1.740 0.00 0.00 -0.158 OA ENDBRANCH 1 21 TORSDOF 2