REMARK Name = BDB018849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.895 -2.950 1.319 0.00 0.00 +0.140 C ATOM 2 N LIG 1 -1.067 -1.630 0.715 0.00 0.00 -0.252 N ATOM 3 C LIG 1 -2.379 -1.157 0.620 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.298 -1.729 1.226 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.013 -0.805 0.395 0.00 0.00 +0.167 A ATOM 6 S LIG 1 1.604 -1.450 0.490 0.00 0.00 -0.052 S ATOM 7 C LIG 1 2.269 0.058 0.017 0.00 0.00 +0.041 A ATOM 8 C LIG 1 1.232 0.950 -0.176 0.00 0.00 +0.129 A ATOM 9 N LIG 1 -0.040 0.459 0.049 0.00 0.00 -0.232 NA BRANCH 7 10 ATOM 10 C LIG 1 3.713 0.249 -0.152 0.00 0.00 -0.010 A ATOM 11 C LIG 1 4.198 0.992 -1.240 0.00 0.00 +0.009 A ATOM 12 C LIG 1 5.570 1.194 -1.414 0.00 0.00 +0.001 A ATOM 13 C LIG 1 6.475 0.660 -0.500 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.010 -0.074 0.588 0.00 0.00 +0.001 A ATOM 15 C LIG 1 4.638 -0.278 0.761 0.00 0.00 +0.009 A ENDBRANCH 7 10 ENDBRANCH 2 5 BRANCH 3 16 ATOM 16 C LIG 1 -2.722 0.064 -0.264 0.00 0.00 +0.170 C ATOM 17 N LIG 1 -4.053 -0.136 -0.964 0.00 0.00 -0.258 N ATOM 18 C LIG 1 -5.017 0.847 -0.427 0.00 0.00 +0.117 C ATOM 19 C LIG 1 -4.138 2.005 0.006 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -2.928 1.313 0.605 0.00 0.00 +0.034 C BRANCH 17 21 ATOM 21 C LIG 1 -4.384 -1.233 -1.655 0.00 0.00 +0.170 C ATOM 22 N LIG 1 -4.653 -2.173 -2.274 0.00 0.00 -0.174 NA ENDBRANCH 17 21 ENDBRANCH 3 16 TORSDOF 4