REMARK Name = BDB039842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.573 0.554 -0.570 0.00 0.00 +0.298 C ATOM 2 N LIG 1 -1.167 1.769 -0.933 0.00 0.00 -0.179 N ATOM 3 H LIG 1 -0.633 2.609 -1.115 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -1.241 -0.407 -0.221 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 5.236 -0.726 -0.007 0.00 0.00 +0.033 A ATOM 6 C LIG 1 3.897 -1.118 0.190 0.00 0.00 +0.070 A ATOM 7 C LIG 1 2.878 -0.256 -0.221 0.00 0.00 +0.138 A ATOM 8 C LIG 1 3.089 0.969 -0.828 0.00 0.00 +0.021 A ATOM 9 C LIG 1 1.799 1.506 -1.079 0.00 0.00 +0.063 A ATOM 10 C LIG 1 0.875 0.585 -0.608 0.00 0.00 +0.192 A ATOM 11 C LIG 1 4.409 1.372 -1.052 0.00 0.00 +0.013 A ATOM 12 O LIG 1 1.546 -0.492 -0.087 0.00 0.00 -0.450 OA ATOM 13 C LIG 1 5.452 0.517 -0.642 0.00 0.00 +0.024 A BRANCH 5 15 ATOM 14 C LIG 1 7.619 -0.937 0.588 0.00 0.00 +0.129 C ATOM 15 N LIG 1 6.309 -1.549 0.366 0.00 0.00 -0.336 N ATOM 16 C LIG 1 6.045 -2.766 1.134 0.00 0.00 +0.129 C ENDBRANCH 5 15 ENDBRANCH 1 10 BRANCH 2 17 ATOM 17 S LIG 1 -2.806 1.971 -1.116 0.00 0.00 +0.078 S ATOM 18 O LIG 1 -2.982 3.391 -1.337 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 -3.246 0.997 -2.092 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 -3.479 1.605 0.466 0.00 0.00 +0.149 A ATOM 21 C LIG 1 -4.549 0.722 0.619 0.00 0.00 +0.146 A ATOM 22 N LIG 1 -5.029 0.452 1.862 0.00 0.00 -0.237 NA ATOM 23 C LIG 1 -4.444 1.032 2.938 0.00 0.00 +0.128 A ATOM 24 C LIG 1 -3.388 1.915 2.846 0.00 0.00 +0.038 A ATOM 25 BR LIG 1 -2.634 2.694 4.386 0.00 0.00 -0.049 Br ATOM 26 C LIG 1 -2.895 2.216 1.587 0.00 0.00 +0.049 A BRANCH 21 27 ATOM 27 N LIG 1 -5.243 0.184 -0.484 0.00 0.00 -0.325 N ATOM 28 H LIG 1 -4.595 -0.043 -1.247 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 -6.285 -0.820 -0.245 0.00 0.00 +0.072 C ATOM 30 C LIG 1 -6.744 -1.717 -1.360 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -5.957 -2.285 -0.215 0.00 0.00 +0.024 C ENDBRANCH 27 29 ENDBRANCH 21 27 ENDBRANCH 17 20 ENDBRANCH 2 17 TORSDOF 6