REMARK Name = BDB054572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.023 -1.110 -2.714 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.502 -0.061 -1.752 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -0.496 0.685 -1.144 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -0.180 1.627 -0.283 0.00 0.00 +0.167 A ATOM 5 C LIG 1 1.228 1.860 0.005 0.00 0.00 +0.179 A ATOM 6 N LIG 1 2.193 1.107 -0.613 0.00 0.00 -0.295 N ATOM 7 C LIG 1 3.403 1.563 -0.139 0.00 0.00 +0.076 A ATOM 8 C LIG 1 3.074 2.572 0.751 0.00 0.00 +0.140 A ATOM 9 N LIG 1 1.716 2.756 0.837 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 1.815 0.125 -1.509 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 4.842 1.098 -0.480 0.00 0.00 +0.038 A ATOM 12 C LIG 1 5.985 1.638 0.064 0.00 0.00 +0.118 A ATOM 13 N LIG 1 7.035 0.949 -0.479 0.00 0.00 -0.262 N ATOM 14 N LIG 1 6.644 0.023 -1.377 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 5.309 0.105 -1.359 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 8.447 1.188 -0.255 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 8.801 1.167 1.209 0.00 0.00 +0.240 C ATOM 18 N LIG 1 9.195 0.073 1.906 0.00 0.00 -0.263 N ATOM 19 H LIG 1 9.409 0.277 2.876 0.00 0.00 +0.157 HD ATOM 20 O LIG 1 8.737 2.229 1.849 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 9.348 -1.254 1.622 0.00 0.00 +0.164 A ATOM 22 S LIG 1 9.024 -1.966 0.117 0.00 0.00 -0.061 S ATOM 23 C LIG 1 9.466 -3.499 0.737 0.00 0.00 +0.068 A ATOM 24 C LIG 1 9.841 -3.362 2.054 0.00 0.00 +0.120 A ATOM 25 N LIG 1 9.771 -2.076 2.555 0.00 0.00 -0.233 NA ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 26 ATOM 26 N LIG 1 -1.118 2.410 0.363 0.00 0.00 -0.290 N ATOM 27 H LIG 1 -0.687 3.091 0.987 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.471 2.392 0.312 0.00 0.00 +0.091 A ATOM 29 S LIG 1 -3.422 3.486 1.238 0.00 0.00 +0.027 S ATOM 30 N LIG 1 -4.895 2.945 0.720 0.00 0.00 -0.212 NA ATOM 31 C LIG 1 -4.713 1.925 -0.123 0.00 0.00 +0.066 A ATOM 32 C LIG 1 -3.343 1.594 -0.400 0.00 0.00 +0.057 A BRANCH 31 33 ATOM 33 C LIG 1 -5.916 1.250 -0.732 0.00 0.00 +0.140 C BRANCH 33 34 ATOM 34 N LIG 1 -6.493 0.255 0.189 0.00 0.00 -0.296 NA ATOM 35 C LIG 1 -7.925 0.065 -0.074 0.00 0.00 +0.088 C ATOM 36 C LIG 1 -8.477 -1.169 0.651 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -9.994 -1.267 0.505 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -7.794 -2.447 0.140 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -6.393 -2.180 -0.409 0.00 0.00 +0.016 C ATOM 40 C LIG 1 -5.724 -0.992 0.280 0.00 0.00 +0.085 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 26 28 ENDBRANCH 4 26 TORSDOF 8