REMARK Name = BDB054615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.009 -0.382 0.558 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -1.079 0.481 0.787 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -2.397 -0.001 0.712 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -2.643 -1.325 0.355 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -1.565 -2.167 0.076 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.251 -1.705 0.180 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.342 -0.544 1.361 0.00 0.00 +0.069 C ATOM 8 C LIG 1 1.395 0.100 0.662 0.00 0.00 +0.016 C BRANCH 7 11 ATOM 9 N LIG 1 4.576 -0.768 2.200 0.00 0.00 -0.186 N ATOM 10 H LIG 1 4.287 -1.644 2.622 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 3.711 0.018 1.439 0.00 0.00 +0.256 C ATOM 12 O LIG 1 4.055 1.034 0.858 0.00 0.00 -0.269 OA BRANCH 9 13 ATOM 13 S LIG 1 6.091 -0.299 2.675 0.00 0.00 +0.045 S ATOM 14 O LIG 1 5.993 0.987 3.327 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 6.622 -1.442 3.392 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 7.010 -0.128 1.144 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 C LIG 1 6.966 -1.383 0.280 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 7.809 -1.208 -0.984 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 8.298 -3.681 -1.382 0.00 0.00 +0.004 C ATOM 20 C LIG 1 7.715 -2.395 -1.946 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 2 21 ATOM 21 O LIG 1 -0.786 1.784 1.150 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.641 2.762 0.687 0.00 0.00 +0.239 A ATOM 23 C LIG 1 -1.451 3.349 -0.561 0.00 0.00 +0.103 A ATOM 24 CL LIG 1 -0.200 2.873 -1.641 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 -2.318 4.372 -0.942 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -3.335 4.786 -0.072 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -3.426 4.154 1.161 0.00 0.00 +0.127 A ATOM 28 N LIG 1 -2.607 3.153 1.558 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 C LIG 1 -4.283 5.894 -0.415 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -3.920 7.079 0.143 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -5.552 5.647 0.011 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.378 6.118 -1.754 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 33 ATOM 33 O LIG 1 -3.866 -1.918 0.227 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.034 -1.214 0.653 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 -5.622 -0.385 -0.493 0.00 0.00 +0.063 C BRANCH 35 36 ATOM 36 C LIG 1 -5.995 -1.222 -1.714 0.00 0.00 +0.169 C BRANCH 36 37 ATOM 37 S LIG 1 -7.616 -1.970 -1.617 0.00 0.00 -0.034 S ATOM 38 O LIG 1 -7.741 -2.886 -2.734 0.00 0.00 -0.175 OA ATOM 39 O LIG 1 -7.850 -2.422 -0.260 0.00 0.00 -0.175 OA ATOM 40 C LIG 1 -8.724 -0.615 -1.929 0.00 0.00 +0.194 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 15