REMARK Name = BDB005931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.167 1.788 0.124 0.00 0.00 +0.115 A ATOM 2 N LIG 1 -0.801 0.550 -0.383 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -1.717 -0.384 0.076 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.518 0.347 0.957 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.531 -0.269 1.687 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.676 -1.622 1.468 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.931 -2.354 0.600 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.953 -1.751 -0.128 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.171 1.668 0.965 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.711 -2.377 2.193 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.852 -3.688 1.954 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.319 -4.246 1.308 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.851 -4.118 2.735 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.276 -5.261 2.795 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.323 -3.051 3.462 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.538 -1.916 3.071 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.272 -2.611 -1.079 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.424 -3.643 -0.656 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.199 -4.457 -1.597 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.261 -5.709 -1.098 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.047 -4.224 -2.940 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.871 -3.249 -3.393 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.476 -2.484 -2.454 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -1.493 3.968 -1.000 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -0.507 3.105 -0.206 0.00 0.00 +0.073 C BRANCH 25 26 ATOM 26 C LIG 1 -0.057 3.770 1.098 0.00 0.00 +0.176 C BRANCH 26 27 ATOM 27 S LIG 1 1.043 5.155 0.865 0.00 0.00 -0.033 S ATOM 28 O LIG 1 1.573 5.114 -0.485 0.00 0.00 -0.175 OA ATOM 29 O LIG 1 1.946 5.188 2.001 0.00 0.00 -0.175 OA ATOM 30 C LIG 1 -0.015 6.578 1.001 0.00 0.00 +0.194 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 31 ATOM 31 C LIG 1 0.364 0.323 -1.227 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 1.712 0.411 -0.479 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.850 0.601 -1.503 0.00 0.00 +0.005 C ATOM 34 C LIG 1 4.197 0.185 -0.924 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.224 -1.318 -0.597 0.00 0.00 -0.014 C ATOM 36 C LIG 1 5.263 -1.604 0.489 0.00 0.00 +0.007 C ATOM 37 C LIG 1 2.837 -1.859 -0.208 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.966 -0.794 0.450 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7