REMARK Name = BDB043474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.074 -0.182 -0.592 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.339 0.609 -0.490 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.624 -0.199 -0.061 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.304 -1.254 0.866 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -1.350 -2.153 0.308 0.00 0.00 +0.215 C ATOM 6 C LIG 1 -0.051 -1.543 -0.245 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.934 -2.251 -0.458 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.210 1.834 0.413 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -1.399 3.122 -0.121 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.303 4.252 0.696 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.024 4.108 2.052 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.903 5.502 3.051 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.848 2.841 2.600 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.949 1.710 1.786 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.553 -0.738 -1.144 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -4.877 -1.059 -0.785 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -5.771 -1.569 -1.728 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -7.383 -1.946 -1.260 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.364 -1.778 -3.041 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.055 -1.478 -3.410 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.157 -0.966 -2.468 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.213 0.404 -1.088 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 1.946 1.365 -0.132 0.00 0.00 +0.189 C BRANCH 23 24 ATOM 24 S LIG 1 2.453 0.726 1.461 0.00 0.00 -0.024 S ATOM 25 O LIG 1 1.528 -0.315 1.859 0.00 0.00 -0.174 OA ATOM 26 O LIG 1 2.599 1.895 2.315 0.00 0.00 -0.174 OA BRANCH 24 28 ATOM 27 C LIG 1 4.163 -1.071 0.187 0.00 0.00 +0.035 C ATOM 28 C LIG 1 4.127 -0.010 1.287 0.00 0.00 +0.080 C ATOM 29 C LIG 1 4.487 -0.670 2.631 0.00 0.00 +0.035 C ATOM 30 C LIG 1 5.160 1.086 0.983 0.00 0.00 +0.035 C ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 1.080 1.072 -2.472 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 1.033 0.059 -3.594 0.00 0.00 +0.392 C ATOM 33 F LIG 1 0.895 0.694 -4.780 0.00 0.00 -0.171 F ATOM 34 F LIG 1 2.171 -0.662 -3.647 0.00 0.00 -0.171 F ATOM 35 F LIG 1 -0.006 -0.788 -3.467 0.00 0.00 -0.171 F ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 1 22 BRANCH 5 36 ATOM 36 C LIG 1 -1.070 -3.270 1.312 0.00 0.00 +0.161 C BRANCH 36 37 ATOM 37 C LIG 1 -0.546 -2.789 2.641 0.00 0.00 +0.308 C ATOM 38 O LIG 1 0.388 -3.316 3.229 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -1.288 -1.805 3.200 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -1.999 -1.495 2.596 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11