REMARK Name = BDB036507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.929 0.194 1.620 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.525 0.183 0.328 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.836 -0.386 -0.753 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.578 -0.919 -0.488 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -0.029 -0.922 0.752 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.278 -1.557 0.518 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.411 -1.912 -0.762 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.246 -1.511 -1.392 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.654 -0.353 1.843 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.200 0.756 3.930 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.704 0.781 2.600 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.815 0.766 0.194 0.00 0.00 -0.295 N ATOM 13 H LIG 1 4.123 1.099 1.106 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.643 0.911 -0.864 0.00 0.00 +0.148 A ATOM 15 N LIG 1 4.444 0.531 -2.128 0.00 0.00 -0.156 NA ATOM 16 N LIG 1 5.568 0.882 -2.767 0.00 0.00 -0.245 N ATOM 17 H LIG 1 5.653 0.669 -3.754 0.00 0.00 +0.192 HD ATOM 18 C LIG 1 6.483 1.516 -1.976 0.00 0.00 +0.218 A ATOM 19 C LIG 1 5.910 1.537 -0.723 0.00 0.00 +0.112 A BRANCH 18 20 ATOM 20 O LIG 1 7.634 1.935 -2.503 0.00 0.00 -0.417 OA BRANCH 20 21 ATOM 21 C LIG 1 8.485 2.675 -1.638 0.00 0.00 +0.542 C ATOM 22 F LIG 1 8.940 1.859 -0.655 0.00 0.00 -0.166 F ATOM 23 F LIG 1 9.564 3.060 -2.362 0.00 0.00 -0.166 F ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 24 ATOM 24 N LIG 1 -2.242 -1.763 1.496 0.00 0.00 -0.196 N ATOM 25 H LIG 1 -2.160 -1.289 2.388 0.00 0.00 +0.175 HD BRANCH 24 26 ATOM 26 S LIG 1 -3.809 -2.264 1.175 0.00 0.00 +0.081 S ATOM 27 O LIG 1 -3.723 -3.590 0.603 0.00 0.00 -0.150 OA ATOM 28 O LIG 1 -4.544 -2.048 2.408 0.00 0.00 -0.150 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.424 -1.090 0.002 0.00 0.00 +0.191 A ATOM 30 C LIG 1 -5.058 -1.494 -1.176 0.00 0.00 +0.150 A ATOM 31 C LIG 1 -5.520 -0.536 -2.088 0.00 0.00 +0.048 A ATOM 32 C LIG 1 -5.324 0.822 -1.845 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -4.700 1.231 -0.669 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -4.279 0.281 0.268 0.00 0.00 +0.150 A BRANCH 30 35 ATOM 35 O LIG 1 -5.356 -2.806 -1.421 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 -4.534 -3.340 -2.460 0.00 0.00 +0.277 C ENDBRANCH 30 35 BRANCH 34 37 ATOM 37 O LIG 1 -3.673 0.715 1.420 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 -4.622 1.344 2.287 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 10