REMARK Name = BDB049422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.243 -1.016 0.503 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -1.962 -1.156 -0.052 0.00 0.00 +0.075 A ATOM 3 C LIG 1 -1.478 -0.161 -0.911 0.00 0.00 +0.093 A ATOM 4 C LIG 1 -2.281 0.940 -1.195 0.00 0.00 +0.067 A ATOM 5 N LIG 1 -1.522 1.699 -2.049 0.00 0.00 -0.333 N ATOM 6 H LIG 1 -1.778 2.581 -2.468 0.00 0.00 +0.168 HD ATOM 7 C LIG 1 -0.339 1.050 -2.237 0.00 0.00 +0.168 A ATOM 8 C LIG 1 -3.558 1.111 -0.662 0.00 0.00 +0.031 A ATOM 9 N LIG 1 -0.267 -0.071 -1.560 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -4.023 0.105 0.198 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -4.900 -1.970 1.923 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -3.610 -2.045 1.329 0.00 0.00 -0.495 OA ENDBRANCH 1 12 BRANCH 7 13 ATOM 13 S LIG 1 0.867 1.733 -3.259 0.00 0.00 -0.079 S BRANCH 13 14 ATOM 14 C LIG 1 2.200 0.510 -3.101 0.00 0.00 +0.173 C BRANCH 14 15 ATOM 15 C LIG 1 2.986 0.722 -1.816 0.00 0.00 +0.227 C ATOM 16 N LIG 1 2.391 0.140 -0.711 0.00 0.00 -0.285 N ATOM 17 H LIG 1 1.446 -0.222 -0.858 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 4.043 1.349 -1.827 0.00 0.00 -0.275 OA BRANCH 16 19 ATOM 19 C LIG 1 2.862 0.113 0.615 0.00 0.00 +0.033 A ATOM 20 C LIG 1 4.115 0.584 1.009 0.00 0.00 +0.023 A ATOM 21 C LIG 1 4.507 0.514 2.350 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.651 -0.028 3.306 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.401 -0.504 2.922 0.00 0.00 +0.002 A ATOM 24 C LIG 1 2.009 -0.434 1.583 0.00 0.00 +0.023 A ENDBRANCH 16 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 TORSDOF 5