REMARK Name = BDB058642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.631 -1.704 -2.188 0.00 0.00 +0.136 A ATOM 2 S LIG 1 0.651 -1.589 -3.314 0.00 0.00 -0.061 S ATOM 3 C LIG 1 1.750 -2.133 -2.105 0.00 0.00 +0.042 A ATOM 4 C LIG 1 1.036 -2.418 -0.940 0.00 0.00 +0.080 A ATOM 5 C LIG 1 1.738 -2.897 0.184 0.00 0.00 +0.031 A ATOM 6 C LIG 1 3.132 -3.010 0.135 0.00 0.00 +0.026 A ATOM 7 C LIG 1 3.827 -2.671 -1.023 0.00 0.00 +0.049 A ATOM 8 C LIG 1 3.146 -2.273 -2.179 0.00 0.00 +0.041 A ATOM 9 N LIG 1 -0.324 -2.178 -1.005 0.00 0.00 -0.233 NA ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 5.253 -2.597 -1.020 0.00 0.00 -0.216 N ATOM 11 H LIG 1 5.736 -2.650 -1.919 0.00 0.00 +0.174 HD BRANCH 10 12 ATOM 12 S LIG 1 5.985 -1.447 -0.003 0.00 0.00 +0.074 S ATOM 13 O LIG 1 5.764 -1.859 1.369 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 7.327 -1.221 -0.493 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 5.028 0.028 -0.282 0.00 0.00 +0.127 A ATOM 16 C LIG 1 5.012 0.674 -1.523 0.00 0.00 +0.069 A ATOM 17 CL LIG 1 5.937 0.164 -2.889 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 4.157 1.767 -1.718 0.00 0.00 +0.042 A ATOM 19 C LIG 1 3.337 2.211 -0.680 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 2.245 3.513 -0.950 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 3.371 1.588 0.564 0.00 0.00 +0.022 A ATOM 22 C LIG 1 4.223 0.502 0.768 0.00 0.00 +0.032 A ENDBRANCH 12 15 ENDBRANCH 10 12 ENDBRANCH 7 10 BRANCH 1 23 ATOM 23 S LIG 1 -2.267 -1.226 -2.572 0.00 0.00 -0.084 S BRANCH 23 24 ATOM 24 C LIG 1 -2.476 0.230 -1.470 0.00 0.00 +0.161 C BRANCH 24 25 ATOM 25 C LIG 1 -1.373 1.241 -1.752 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -1.238 1.873 -2.792 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -0.477 1.411 -0.761 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 0.129 2.107 -1.100 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 C LIG 1 -2.640 -0.182 0.002 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 -3.186 0.934 0.909 0.00 0.00 +0.002 C BRANCH 30 31 ATOM 31 C LIG 1 -4.670 1.231 0.677 0.00 0.00 +0.000 C BRANCH 31 32 ATOM 32 C LIG 1 -5.205 2.372 1.549 0.00 0.00 -0.000 C BRANCH 32 34 ATOM 33 C LIG 1 -5.889 0.934 3.543 0.00 0.00 +0.004 C ATOM 34 C LIG 1 -5.119 2.154 3.062 0.00 0.00 -0.003 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 12