REMARK Name = BDB023253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.081 -1.029 -2.964 0.00 0.00 -0.265 OA ATOM 2 C LIG 1 1.033 -1.009 -1.741 0.00 0.00 +0.298 C ATOM 3 N LIG 1 2.245 -1.223 -1.055 0.00 0.00 -0.179 N ATOM 4 H LIG 1 2.995 -1.367 -1.725 0.00 0.00 +0.177 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.186 -0.868 -0.975 0.00 0.00 +0.192 A ATOM 6 O LIG 1 -1.257 -0.281 -1.604 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -2.293 -0.254 -0.724 0.00 0.00 +0.140 A ATOM 8 C LIG 1 -1.918 -0.840 0.473 0.00 0.00 +0.056 A ATOM 9 C LIG 1 -2.878 -0.910 1.490 0.00 0.00 +0.136 A ATOM 10 C LIG 1 -4.158 -0.387 1.278 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -4.507 0.216 0.060 0.00 0.00 +0.036 A ATOM 12 F LIG 1 -2.586 -1.478 2.668 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.558 0.276 -0.976 0.00 0.00 +0.070 A ATOM 14 C LIG 1 -0.568 -1.243 0.304 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 -5.809 0.728 -0.137 0.00 0.00 -0.330 N ATOM 16 C LIG 1 -6.720 1.195 0.871 0.00 0.00 +0.106 C ATOM 17 C LIG 1 -7.511 1.847 -0.268 0.00 0.00 +0.038 C ATOM 18 C LIG 1 -6.207 1.750 -1.065 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 2 5 BRANCH 3 19 ATOM 19 S LIG 1 2.690 -0.341 0.293 0.00 0.00 +0.080 S ATOM 20 O LIG 1 2.081 0.968 0.233 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 2.466 -1.212 1.424 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 4.431 -0.112 0.091 0.00 0.00 +0.172 A ATOM 23 C LIG 1 5.321 -0.549 1.061 0.00 0.00 +0.201 A ATOM 24 O LIG 1 5.040 -1.192 2.228 0.00 0.00 -0.393 OA ATOM 25 C LIG 1 6.348 -1.372 2.780 0.00 0.00 +0.589 C ATOM 26 O LIG 1 7.401 -0.841 1.969 0.00 0.00 -0.395 OA ATOM 27 F LIG 1 6.396 -0.776 3.994 0.00 0.00 -0.125 F ATOM 28 F LIG 1 6.567 -2.697 2.954 0.00 0.00 -0.125 F ATOM 29 C LIG 1 6.681 -0.349 0.925 0.00 0.00 +0.175 A ATOM 30 C LIG 1 7.225 0.293 -0.165 0.00 0.00 +0.051 A ATOM 31 C LIG 1 6.348 0.749 -1.149 0.00 0.00 +0.026 A ATOM 32 C LIG 1 4.956 0.554 -1.026 0.00 0.00 +0.071 A ATOM 33 CL LIG 1 3.992 1.154 -2.327 0.00 0.00 -0.081 Cl ENDBRANCH 19 22 ENDBRANCH 3 19 TORSDOF 4