REMARK Name = BDB033603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.103 -1.506 -0.628 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.870 -1.511 -1.301 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.122 -1.316 -1.262 0.00 0.00 +0.192 A ATOM 4 C LIG 1 1.449 -1.301 -0.749 0.00 0.00 +0.106 A ATOM 5 C LIG 1 2.218 -1.048 -1.875 0.00 0.00 +0.173 A ATOM 6 C LIG 1 3.607 -0.929 -1.886 0.00 0.00 +0.055 A ATOM 7 C LIG 1 4.272 -1.113 -0.663 0.00 0.00 -0.019 A ATOM 8 C LIG 1 3.531 -1.393 0.496 0.00 0.00 +0.052 A ATOM 9 O LIG 1 1.416 -0.950 -2.966 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 2.125 -1.472 0.475 0.00 0.00 +0.138 A ATOM 11 N LIG 1 0.102 -1.149 -2.591 0.00 0.00 -0.060 NA BRANCH 7 12 ATOM 12 C LIG 1 5.778 -1.013 -0.601 0.00 0.00 +0.178 C BRANCH 12 13 ATOM 13 N LIG 1 6.222 0.371 -0.690 0.00 0.00 -0.267 N ATOM 14 N LIG 1 6.630 0.877 -1.874 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 6.960 2.137 -1.581 0.00 0.00 +0.134 A ATOM 16 C LIG 1 6.782 2.436 -0.218 0.00 0.00 +0.041 A ATOM 17 C LIG 1 6.310 1.270 0.337 0.00 0.00 +0.108 A ENDBRANCH 12 13 ENDBRANCH 7 12 BRANCH 10 18 ATOM 18 O LIG 1 1.437 -1.816 1.611 0.00 0.00 -0.461 OA BRANCH 18 19 ATOM 19 C LIG 1 1.629 -0.880 2.672 0.00 0.00 +0.444 C ATOM 20 F LIG 1 2.764 -1.225 3.339 0.00 0.00 -0.204 F ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -1.490 -0.703 0.795 0.00 0.00 +0.082 S ATOM 22 O LIG 1 -1.534 -1.712 1.833 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 -0.635 0.463 0.908 0.00 0.00 -0.150 OA BRANCH 21 25 ATOM 24 C LIG 1 -3.905 -0.176 -0.544 0.00 0.00 +0.154 A ATOM 25 C LIG 1 -3.138 -0.092 0.622 0.00 0.00 +0.211 A ATOM 26 C LIG 1 -3.691 0.529 1.735 0.00 0.00 +0.246 A ATOM 27 N LIG 1 -4.943 1.046 1.748 0.00 0.00 -0.207 NA ATOM 28 C LIG 1 -5.693 0.959 0.619 0.00 0.00 +0.151 A ATOM 29 C LIG 1 -5.202 0.346 -0.534 0.00 0.00 +0.080 A BRANCH 28 30 ATOM 30 C LIG 1 -7.117 1.501 0.626 0.00 0.00 +0.434 C ATOM 31 F LIG 1 -7.488 2.006 -0.588 0.00 0.00 -0.164 F ATOM 32 F LIG 1 -7.324 2.507 1.521 0.00 0.00 -0.164 F ATOM 33 F LIG 1 -8.038 0.538 0.916 0.00 0.00 -0.164 F ENDBRANCH 28 30 BRANCH 24 35 ATOM 34 C LIG 1 -4.021 -0.633 -2.897 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -3.362 -0.788 -1.640 0.00 0.00 -0.493 OA ENDBRANCH 24 35 BRANCH 26 36 ATOM 36 O LIG 1 -2.938 0.648 2.881 0.00 0.00 -0.478 OA ATOM 37 C LIG 1 -3.616 1.268 3.970 0.00 0.00 +0.279 C ENDBRANCH 26 36 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 10