REMARK Name = BDB029770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.769 0.503 -1.472 0.00 0.00 -0.000 A ATOM 2 C LIG 1 -1.690 -0.366 -1.270 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.619 -0.381 -2.173 0.00 0.00 +0.075 A ATOM 4 C LIG 1 -0.631 0.452 -3.290 0.00 0.00 +0.154 A ATOM 5 F LIG 1 0.390 0.433 -4.162 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -1.700 1.322 -3.490 0.00 0.00 +0.077 A ATOM 7 CL LIG 1 -1.734 2.367 -4.861 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 -2.765 1.354 -2.586 0.00 0.00 +0.032 A ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -5.699 -0.995 2.006 0.00 0.00 +0.049 C ATOM 10 C LIG 1 -5.740 -0.217 0.700 0.00 0.00 +0.157 C ATOM 11 N LIG 1 -4.622 -0.634 -0.185 0.00 0.00 -0.313 N ATOM 12 C LIG 1 -4.895 -1.719 -1.110 0.00 0.00 +0.131 C ATOM 13 C LIG 1 -3.882 0.509 -0.528 0.00 0.00 +0.052 C ATOM 14 C LIG 1 -4.365 1.576 0.127 0.00 0.00 +0.095 C ATOM 15 N LIG 1 -5.434 1.208 0.930 0.00 0.00 -0.319 N ATOM 16 C LIG 1 -6.509 2.103 1.296 0.00 0.00 +0.130 C ENDBRANCH 1 13 BRANCH 3 17 ATOM 17 C LIG 1 0.513 -1.302 -1.979 0.00 0.00 +0.262 C ATOM 18 N LIG 1 1.125 -1.369 -0.741 0.00 0.00 -0.228 N ATOM 19 H LIG 1 1.946 -1.967 -0.708 0.00 0.00 +0.171 HD ATOM 20 O LIG 1 0.889 -2.031 -2.892 0.00 0.00 -0.269 OA BRANCH 18 21 ATOM 21 N LIG 1 1.016 -0.270 0.269 0.00 0.00 -0.112 NA ATOM 22 H LIG 1 0.921 -0.534 1.255 0.00 0.00 +0.171 HD BRANCH 21 23 ATOM 23 S LIG 1 1.886 1.173 0.065 0.00 0.00 +0.045 S ATOM 24 O LIG 1 1.333 1.860 -1.081 0.00 0.00 -0.157 OA ATOM 25 O LIG 1 1.923 1.795 1.369 0.00 0.00 -0.157 OA BRANCH 23 26 ATOM 26 C LIG 1 3.535 0.604 -0.363 0.00 0.00 +0.190 C BRANCH 26 27 ATOM 27 C LIG 1 4.212 -0.244 0.724 0.00 0.00 +0.012 C ATOM 28 C LIG 1 4.886 0.625 1.809 0.00 0.00 +0.005 C ATOM 29 C LIG 1 6.391 0.760 1.604 0.00 0.00 +0.000 C ATOM 30 C LIG 1 7.095 -0.597 1.622 0.00 0.00 +0.000 C ATOM 31 C LIG 1 6.236 -1.733 1.067 0.00 0.00 +0.000 C ATOM 32 C LIG 1 5.209 -1.221 0.066 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 3 17 TORSDOF 6