REMARK Name = BDB023317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.919 -1.392 -1.079 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.915 -0.384 -1.196 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.891 -2.006 -0.347 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -0.962 -3.159 0.050 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.242 -1.129 -0.112 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.258 -1.600 0.683 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.202 -0.627 0.775 0.00 0.00 +0.140 A ATOM 8 C LIG 1 1.815 0.483 0.044 0.00 0.00 +0.056 A ATOM 9 C LIG 1 2.677 1.586 0.034 0.00 0.00 +0.136 A ATOM 10 C LIG 1 3.880 1.538 0.744 0.00 0.00 +0.062 A ATOM 11 C LIG 1 4.254 0.396 1.469 0.00 0.00 +0.036 A ATOM 12 F LIG 1 2.356 2.694 -0.648 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.392 -0.715 1.497 0.00 0.00 +0.070 A ATOM 14 C LIG 1 0.557 0.157 -0.527 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 5.468 0.372 2.191 0.00 0.00 -0.330 N ATOM 16 C LIG 1 6.655 1.136 1.922 0.00 0.00 +0.106 C ATOM 17 C LIG 1 7.385 0.170 2.861 0.00 0.00 +0.038 C ATOM 18 C LIG 1 6.221 -0.786 2.584 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -3.438 -2.066 -1.169 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -4.020 -2.092 0.154 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.366 -3.236 -2.017 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -4.234 0.521 -1.773 0.00 0.00 +0.150 A ATOM 23 C LIG 1 -4.362 -0.840 -2.073 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -5.234 -1.262 -3.086 0.00 0.00 +0.035 A ATOM 25 C LIG 1 -5.970 -0.316 -3.801 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -5.824 1.035 -3.504 0.00 0.00 +0.127 A ATOM 27 F LIG 1 -6.522 1.941 -4.201 0.00 0.00 -0.205 F ATOM 28 C LIG 1 -4.958 1.465 -2.504 0.00 0.00 +0.086 A BRANCH 22 29 ATOM 29 O LIG 1 -3.328 0.941 -0.835 0.00 0.00 -0.490 OA BRANCH 29 31 ATOM 30 C LIG 1 -2.969 1.539 1.446 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -3.991 1.466 0.327 0.00 0.00 +0.226 C ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 6