REMARK Name = BDB039780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.677 -0.964 0.140 0.00 0.00 +0.082 S ATOM 2 O LIG 1 -3.047 -2.084 0.979 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -3.422 -0.587 -1.042 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -1.611 1.464 1.001 0.00 0.00 +0.151 A ATOM 5 C LIG 1 -2.613 0.495 1.161 0.00 0.00 +0.191 A ATOM 6 C LIG 1 -3.597 0.669 2.149 0.00 0.00 +0.151 A ATOM 7 C LIG 1 -3.545 1.783 2.994 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -2.510 2.707 2.875 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.543 2.546 1.886 0.00 0.00 +0.048 A BRANCH 4 10 ATOM 10 O LIG 1 -0.648 1.335 0.033 0.00 0.00 -0.478 OA BRANCH 10 12 ATOM 11 C LIG 1 -0.910 1.792 -2.307 0.00 0.00 +0.061 C ATOM 12 C LIG 1 -0.654 2.415 -0.937 0.00 0.00 +0.274 C BRANCH 12 13 ATOM 13 C LIG 1 0.686 3.156 -0.940 0.00 0.00 +0.426 C ATOM 14 F LIG 1 0.934 3.734 0.258 0.00 0.00 -0.167 F ATOM 15 F LIG 1 0.693 4.145 -1.863 0.00 0.00 -0.167 F ATOM 16 F LIG 1 1.723 2.334 -1.215 0.00 0.00 -0.167 F ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 6 17 ATOM 17 O LIG 1 -4.644 -0.217 2.206 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -5.208 -0.550 3.497 0.00 0.00 +0.174 C ATOM 19 C LIG 1 -4.301 -1.292 4.510 0.00 0.00 +0.045 C ATOM 20 C LIG 1 -4.915 -2.614 4.022 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -6.114 -1.806 3.502 0.00 0.00 +0.045 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 N LIG 1 -1.108 -1.240 -0.312 0.00 0.00 -0.179 N ATOM 23 H LIG 1 -0.422 -0.523 -0.085 0.00 0.00 +0.177 HD ATOM 24 C LIG 1 -0.734 -2.264 -1.187 0.00 0.00 +0.298 C ATOM 25 O LIG 1 -1.488 -3.140 -1.580 0.00 0.00 -0.265 OA BRANCH 24 26 ATOM 26 C LIG 1 0.653 -2.152 -1.581 0.00 0.00 +0.192 A ATOM 27 O LIG 1 1.393 -1.081 -1.144 0.00 0.00 -0.450 OA ATOM 28 C LIG 1 2.640 -1.211 -1.674 0.00 0.00 +0.138 A ATOM 29 C LIG 1 2.720 -2.359 -2.443 0.00 0.00 +0.021 A ATOM 30 C LIG 1 3.942 -2.654 -3.058 0.00 0.00 +0.013 A ATOM 31 C LIG 1 5.021 -1.765 -2.873 0.00 0.00 +0.024 A ATOM 32 C LIG 1 4.932 -0.583 -2.106 0.00 0.00 +0.033 A ATOM 33 C LIG 1 3.698 -0.321 -1.478 0.00 0.00 +0.070 A ATOM 34 C LIG 1 1.438 -2.960 -2.382 0.00 0.00 +0.063 A BRANCH 32 35 ATOM 35 N LIG 1 6.030 0.275 -1.936 0.00 0.00 -0.336 N ATOM 36 C LIG 1 5.775 1.657 -1.527 0.00 0.00 +0.129 C ATOM 37 C LIG 1 7.234 0.071 -2.741 0.00 0.00 +0.129 C ENDBRANCH 32 35 ENDBRANCH 24 26 ENDBRANCH 1 22 TORSDOF 9