REMARK Name = BDB062490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.910 -1.244 0.279 0.00 0.00 -0.255 N ATOM 2 C LIG 1 1.954 -2.160 1.303 0.00 0.00 +0.121 C ATOM 3 S LIG 1 3.230 -3.127 1.767 0.00 0.00 -0.027 S ATOM 4 S LIG 1 0.414 -2.178 2.131 0.00 0.00 -0.060 S ATOM 5 C LIG 1 -0.324 -1.020 1.067 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -1.623 -0.664 1.069 0.00 0.00 +0.065 C ATOM 7 C LIG 1 -2.417 0.216 0.176 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -3.696 0.298 0.745 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -4.736 1.029 0.199 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -4.490 1.699 -0.996 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -3.232 1.601 -1.608 0.00 0.00 +0.019 A ATOM 12 BR LIG 1 -2.937 2.488 -3.255 0.00 0.00 -0.050 Br ATOM 13 N LIG 1 -3.778 -0.480 1.888 0.00 0.00 -0.281 N ATOM 14 H LIG 1 -4.600 -0.613 2.458 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.194 0.851 -1.035 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -2.589 -1.132 2.146 0.00 0.00 +0.250 C ATOM 17 O LIG 1 -2.404 -1.898 3.071 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 0.749 -0.497 0.171 0.00 0.00 +0.259 C ATOM 19 O LIG 1 0.660 0.519 -0.503 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 20 ATOM 20 C LIG 1 3.047 -0.901 -0.583 0.00 0.00 +0.126 C BRANCH 20 21 ATOM 21 C LIG 1 3.885 0.237 -0.002 0.00 0.00 +0.140 C BRANCH 21 23 ATOM 22 O LIG 1 5.296 -0.033 -1.950 0.00 0.00 -0.251 OA ATOM 23 C LIG 1 5.030 0.566 -0.921 0.00 0.00 +0.306 C BRANCH 23 24 ATOM 24 O LIG 1 5.765 1.614 -0.483 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 5.448 2.009 0.352 0.00 0.00 +0.295 HD ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 4