REMARK Name = BDB041023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.868 0.424 0.299 0.00 0.00 +0.083 C ATOM 2 C LIG 1 0.252 0.775 -0.720 0.00 0.00 +0.171 C ATOM 3 C LIG 1 0.176 2.195 -1.346 0.00 0.00 +0.240 C ATOM 4 O LIG 1 0.880 2.500 -2.315 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -0.546 3.183 -0.722 0.00 0.00 -0.269 N ATOM 6 H LIG 1 -0.485 4.115 -1.110 0.00 0.00 +0.156 HD ATOM 7 C LIG 1 -1.292 2.891 0.385 0.00 0.00 +0.127 A ATOM 8 N LIG 1 -2.005 3.751 1.169 0.00 0.00 -0.253 N ATOM 9 C LIG 1 -2.144 5.179 1.028 0.00 0.00 +0.174 C ATOM 10 N LIG 1 -2.605 3.130 2.205 0.00 0.00 -0.175 NA ATOM 11 C LIG 1 -2.292 1.835 2.045 0.00 0.00 +0.066 A ATOM 12 C LIG 1 -2.810 0.816 2.990 0.00 0.00 +0.068 C ATOM 13 C LIG 1 -1.473 1.638 0.907 0.00 0.00 +0.025 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 -4.070 -1.895 -1.522 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -3.231 -2.454 -0.558 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -2.210 -1.693 0.019 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -2.015 -0.350 -0.343 0.00 0.00 -0.037 A ATOM 18 C LIG 1 -2.866 0.203 -1.315 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -3.888 -0.560 -1.889 0.00 0.00 +0.015 A BRANCH 14 21 ATOM 20 C LIG 1 -4.447 -4.224 -2.942 0.00 0.00 +0.090 C ATOM 21 S LIG 1 -5.391 -2.828 -2.275 0.00 0.00 -0.129 S ENDBRANCH 14 21 ENDBRANCH 1 17 BRANCH 2 22 ATOM 22 N LIG 1 1.614 0.670 -0.159 0.00 0.00 -0.299 N ATOM 23 H LIG 1 2.285 1.345 -0.510 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 2.119 -0.554 0.228 0.00 0.00 +0.245 C ATOM 25 O LIG 1 1.441 -1.575 0.270 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 3.568 -0.595 0.568 0.00 0.00 +0.037 A ATOM 27 C LIG 1 4.251 -1.811 0.433 0.00 0.00 +0.016 A ATOM 28 C LIG 1 5.613 -1.904 0.748 0.00 0.00 -0.050 A ATOM 29 C LIG 1 6.347 -3.199 0.564 0.00 0.00 +0.044 C ATOM 30 C LIG 1 6.290 -0.759 1.185 0.00 0.00 +0.003 A ATOM 31 C LIG 1 5.611 0.452 1.336 0.00 0.00 +0.001 A ATOM 32 C LIG 1 4.250 0.535 1.035 0.00 0.00 +0.013 A ENDBRANCH 24 26 ENDBRANCH 2 22 TORSDOF 4