REMARK Name = BDB034842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.124 0.639 0.351 0.00 0.00 +0.082 C ATOM 2 C LIG 1 0.847 -0.434 0.715 0.00 0.00 +0.072 C ATOM 3 N LIG 1 2.152 -0.720 0.300 0.00 0.00 -0.293 N ATOM 4 C LIG 1 2.762 -1.826 1.064 0.00 0.00 +0.122 C ATOM 5 C LIG 1 1.621 -2.765 1.471 0.00 0.00 +0.095 C ATOM 6 S LIG 1 0.181 -1.682 1.777 0.00 0.00 -0.108 S ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.092 0.257 -0.111 0.00 0.00 +0.053 A ATOM 8 C LIG 1 3.557 1.315 0.696 0.00 0.00 +0.062 A ATOM 9 CL LIG 1 3.041 1.527 2.334 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 4.488 2.234 0.197 0.00 0.00 +0.022 A ATOM 11 C LIG 1 4.973 2.109 -1.104 0.00 0.00 +0.002 A ATOM 12 C LIG 1 4.532 1.064 -1.910 0.00 0.00 +0.002 A ATOM 13 C LIG 1 3.603 0.146 -1.416 0.00 0.00 +0.025 A ENDBRANCH 3 7 BRANCH 1 15 ATOM 14 O LIG 1 -1.466 1.758 1.673 0.00 0.00 -0.287 OA ATOM 15 C LIG 1 -1.255 0.920 0.801 0.00 0.00 +0.190 C BRANCH 15 16 ATOM 16 C LIG 1 -2.309 0.215 0.076 0.00 0.00 +0.048 A ATOM 17 C LIG 1 -3.714 0.255 0.368 0.00 0.00 +0.029 A ATOM 18 C LIG 1 -4.357 -0.550 -0.566 0.00 0.00 +0.139 A ATOM 19 N LIG 1 -5.674 -0.804 -0.669 0.00 0.00 -0.237 NA ATOM 20 C LIG 1 -6.404 -0.173 0.279 0.00 0.00 +0.113 A ATOM 21 C LIG 1 -5.901 0.657 1.272 0.00 0.00 +0.020 A ATOM 22 N LIG 1 -3.408 -1.067 -1.400 0.00 0.00 -0.345 N ATOM 23 H LIG 1 -3.622 -1.688 -2.166 0.00 0.00 +0.167 HD ATOM 24 C LIG 1 -4.526 0.884 1.329 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -2.168 -0.611 -1.034 0.00 0.00 +0.096 A ENDBRANCH 15 16 ENDBRANCH 1 15 TORSDOF 3