REMARK Name = BDB041508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.385 -2.180 -1.287 0.00 0.00 -0.180 N ATOM 2 H LIG 1 -0.828 -1.605 -1.996 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.828 -2.217 0.046 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -0.146 -2.653 0.960 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.208 -1.673 0.276 0.00 0.00 +0.131 A ATOM 6 N LIG 1 -2.436 -1.159 1.509 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 -3.658 -0.641 1.757 0.00 0.00 +0.220 A ATOM 8 C LIG 1 -4.692 -0.619 0.825 0.00 0.00 +0.035 A ATOM 9 C LIG 1 -4.431 -1.163 -0.440 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -3.176 -1.696 -0.723 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 -3.922 -0.141 3.015 0.00 0.00 -0.479 OA ATOM 12 C LIG 1 -2.777 -0.091 3.861 0.00 0.00 +0.279 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 -6.036 -0.022 1.147 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 -6.221 1.263 0.483 0.00 0.00 -0.267 N ATOM 15 N LIG 1 -5.627 2.373 0.968 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -6.024 3.337 0.135 0.00 0.00 +0.134 A ATOM 17 C LIG 1 -6.870 2.854 -0.879 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -6.986 1.508 -0.625 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 1.042 -2.860 -1.822 0.00 0.00 +0.078 S ATOM 20 O LIG 1 1.194 -2.359 -3.175 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 0.944 -4.278 -1.563 0.00 0.00 -0.150 OA BRANCH 19 24 ATOM 22 C LIG 1 3.258 0.039 -0.052 0.00 0.00 -0.037 A ATOM 23 C LIG 1 2.312 -0.667 -0.815 0.00 0.00 +0.036 A ATOM 24 C LIG 1 2.291 -2.077 -0.841 0.00 0.00 +0.150 A ATOM 25 C LIG 1 3.232 -2.803 -0.119 0.00 0.00 +0.147 A ATOM 26 C LIG 1 4.196 -2.121 0.624 0.00 0.00 +0.048 A ATOM 27 C LIG 1 4.201 -0.723 0.665 0.00 0.00 +0.008 A BRANCH 22 28 ATOM 28 C LIG 1 3.309 1.580 -0.006 0.00 0.00 +0.014 C ATOM 29 C LIG 1 3.280 2.065 1.463 0.00 0.00 +0.018 C ATOM 30 C LIG 1 2.110 2.257 -0.713 0.00 0.00 +0.018 C BRANCH 28 31 ATOM 31 C LIG 1 4.620 2.055 -0.695 0.00 0.00 +0.170 C BRANCH 31 33 ATOM 32 C LIG 1 5.904 3.934 -1.321 0.00 0.00 +0.194 C ATOM 33 O LIG 1 4.719 3.483 -0.678 0.00 0.00 -0.382 OA ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 22 28 BRANCH 25 34 ATOM 34 O LIG 1 3.312 -4.163 -0.196 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 2.859 -4.773 1.015 0.00 0.00 +0.277 C ENDBRANCH 25 34 ENDBRANCH 19 24 ENDBRANCH 1 19 TORSDOF 10