REMARK Name = BDB002446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.335 -1.885 2.396 0.00 0.00 +0.175 A ATOM 2 S LIG 1 1.431 -0.570 2.137 0.00 0.00 -0.014 S ATOM 3 C LIG 1 0.640 -0.180 0.569 0.00 0.00 +0.173 A ATOM 4 N LIG 1 0.979 0.769 -0.229 0.00 0.00 -0.253 NA ATOM 5 N LIG 1 -0.393 -1.092 0.369 0.00 0.00 -0.319 N ATOM 6 C LIG 1 -0.540 -2.015 1.395 0.00 0.00 +0.141 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.395 -2.665 3.508 0.00 0.00 -0.500 OA ATOM 8 H LIG 1 1.135 -2.297 4.024 0.00 0.00 +0.293 HD ENDBRANCH 1 7 BRANCH 4 9 ATOM 9 C LIG 1 2.087 1.662 0.102 0.00 0.00 +0.218 C BRANCH 9 10 ATOM 10 C LIG 1 3.390 1.090 -0.329 0.00 0.00 +0.126 A ATOM 11 O LIG 1 4.455 1.304 0.498 0.00 0.00 -0.466 OA ATOM 12 C LIG 1 5.530 0.707 -0.076 0.00 0.00 +0.195 A ATOM 13 C LIG 1 5.175 0.115 -1.265 0.00 0.00 +0.041 A ATOM 14 C LIG 1 3.792 0.364 -1.432 0.00 0.00 +0.046 A ENDBRANCH 9 10 ENDBRANCH 4 9 BRANCH 5 15 ATOM 15 C LIG 1 -1.267 -1.018 -0.791 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C LIG 1 -2.541 -0.267 -0.472 0.00 0.00 -0.028 A ATOM 17 C LIG 1 -2.560 1.136 -0.492 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -3.729 1.833 -0.186 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.889 1.138 0.148 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.882 -0.256 0.178 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.713 -0.956 -0.127 0.00 0.00 +0.005 A ENDBRANCH 15 16 ENDBRANCH 5 15 TORSDOF 5