REMARK Name = BDB036638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.209 -2.898 3.043 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.140 -3.855 3.026 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.566 0.868 1.338 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.276 0.474 0.173 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.200 -0.853 -0.267 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.421 -1.729 0.487 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.713 -1.385 1.625 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.080 -2.603 2.000 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.417 -3.603 1.177 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 2.240 -3.047 0.219 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.796 -0.053 2.071 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 2.019 2.653 2.833 0.00 0.00 +0.277 C ATOM 13 O LIG 1 2.701 2.201 1.667 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 4.049 1.460 -0.494 0.00 0.00 -0.297 N ATOM 15 H LIG 1 3.812 2.382 -0.121 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.105 1.309 -1.327 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.594 2.393 -2.012 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.240 3.341 -1.996 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.647 2.121 -2.800 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.854 0.820 -2.594 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.929 0.266 -1.685 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.013 0.060 -3.299 0.00 0.00 +0.040 C ATOM 23 C LIG 1 7.855 -1.387 -3.687 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.779 -1.009 -2.564 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -0.960 -1.854 3.636 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.960 -2.672 4.292 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.266 -0.834 4.395 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.732 -1.149 2.199 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.891 0.235 2.071 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.433 0.779 0.903 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -2.876 -0.054 -0.127 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -2.752 -1.445 0.024 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.186 -2.004 1.177 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -1.475 1.129 3.019 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -2.540 1.428 3.925 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -2.050 -3.353 1.375 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -2.375 -4.223 0.296 0.00 0.00 +0.277 C ENDBRANCH 33 36 BRANCH 31 38 ATOM 38 C LIG 1 -3.466 0.534 -1.394 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 N LIG 1 -4.815 0.016 -1.688 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 -5.218 0.334 -3.075 0.00 0.00 +0.121 C ATOM 41 C LIG 1 -5.609 1.798 -3.329 0.00 0.00 +0.180 C ATOM 42 F LIG 1 -4.499 2.583 -3.232 0.00 0.00 -0.244 F ATOM 43 C LIG 1 -6.641 2.285 -2.322 0.00 0.00 +0.039 C ATOM 44 C LIG 1 -6.208 1.967 -0.894 0.00 0.00 +0.018 C ATOM 45 C LIG 1 -5.833 0.490 -0.737 0.00 0.00 +0.085 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11