REMARK Name = BDB036587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.074 -1.405 0.871 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.590 -0.418 -0.009 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.336 0.935 0.247 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.572 1.237 1.372 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.039 0.305 2.245 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.323 1.101 3.182 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.465 2.407 2.922 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.230 2.487 1.776 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.310 -1.054 1.999 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.952 -3.734 1.401 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.377 -2.703 0.515 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.356 -0.859 -1.121 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.254 -1.871 -1.221 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.225 -0.174 -1.898 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.657 -0.717 -3.083 0.00 0.00 -0.264 N ATOM 16 H LIG 1 4.381 -1.601 -3.490 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.517 0.057 -3.767 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 5.669 1.112 -2.967 0.00 0.00 +0.068 A ATOM 19 C LIG 1 4.893 1.026 -1.796 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.603 2.307 -3.297 0.00 0.00 +0.040 C ATOM 21 C LIG 1 7.908 2.062 -4.008 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.908 2.432 -2.554 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.469 0.745 4.268 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.925 1.537 4.718 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.447 -0.615 4.329 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.483 -0.344 5.305 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.570 -1.752 4.515 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.244 -0.695 2.742 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.246 -1.878 1.998 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.797 -1.902 0.713 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -3.404 -0.763 0.172 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -3.441 0.407 0.947 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -2.869 0.456 2.227 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.982 -0.817 -1.226 0.00 0.00 +0.034 C ATOM 35 C LIG 1 -3.192 0.030 -2.237 0.00 0.00 +0.092 C ATOM 36 N LIG 1 -4.219 0.434 -3.200 0.00 0.00 -0.305 NA ATOM 37 C LIG 1 -3.778 1.521 -4.064 0.00 0.00 +0.104 C ATOM 38 C LIG 1 -5.377 0.799 -2.386 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -5.431 -0.316 -1.350 0.00 0.00 +0.025 C ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 -1.668 -3.039 2.430 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -2.625 -3.849 3.118 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 -2.891 1.571 3.023 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -3.342 2.795 2.454 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10