REMARK Name = BDB055526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.240 0.097 -0.269 0.00 0.00 -0.267 N ATOM 2 C LIG 1 0.759 1.047 0.236 0.00 0.00 +0.160 C ATOM 3 C LIG 1 1.796 1.295 -0.874 0.00 0.00 +0.078 C ATOM 4 S LIG 1 2.030 2.711 -1.740 0.00 0.00 -0.038 S ATOM 5 N LIG 1 2.657 0.259 -1.170 0.00 0.00 -0.310 N ATOM 6 H LIG 1 3.447 0.529 -1.749 0.00 0.00 +0.152 HD ATOM 7 C LIG 1 2.628 -1.055 -0.664 0.00 0.00 +0.044 A ATOM 8 C LIG 1 1.476 -1.730 -0.227 0.00 0.00 +0.058 A ATOM 9 C LIG 1 1.593 -3.037 0.279 0.00 0.00 +0.015 A ATOM 10 C LIG 1 2.833 -3.672 0.349 0.00 0.00 +0.013 A ATOM 11 C LIG 1 3.983 -3.022 -0.110 0.00 0.00 +0.057 A ATOM 12 C LIG 1 3.864 -1.722 -0.632 0.00 0.00 +0.036 A ATOM 13 C LIG 1 0.088 -1.245 -0.457 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -0.719 -2.077 -0.870 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 0.246 2.201 1.103 0.00 0.00 -0.021 A ATOM 16 C LIG 1 0.273 2.042 2.506 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.189 3.043 3.366 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.697 4.224 2.839 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.271 5.457 3.891 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.752 4.405 1.462 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.290 3.400 0.603 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 11 22 ATOM 22 C LIG 1 5.326 -3.713 -0.085 0.00 0.00 +0.417 C ATOM 23 F LIG 1 6.352 -2.855 0.172 0.00 0.00 -0.166 F ATOM 24 F LIG 1 5.622 -4.306 -1.273 0.00 0.00 -0.166 F ATOM 25 F LIG 1 5.411 -4.690 0.858 0.00 0.00 -0.166 F ENDBRANCH 11 22 BRANCH 1 26 ATOM 26 C LIG 1 -1.559 0.553 -0.779 0.00 0.00 +0.216 C BRANCH 26 27 ATOM 27 C LIG 1 -2.731 0.054 0.073 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -3.450 -1.111 -0.250 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -4.503 -1.553 0.554 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -4.849 -0.833 1.689 0.00 0.00 +0.123 A ATOM 31 F LIG 1 -5.857 -1.257 2.461 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -4.160 0.321 2.034 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -3.107 0.763 1.231 0.00 0.00 +0.009 A ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 C LIG 1 -1.755 0.400 -2.312 0.00 0.00 +0.332 C ATOM 35 O LIG 1 -2.826 0.522 -2.896 0.00 0.00 -0.248 OA BRANCH 34 37 ATOM 36 C LIG 1 -0.663 0.120 -4.371 0.00 0.00 +0.280 C ATOM 37 O LIG 1 -0.557 0.238 -2.953 0.00 0.00 -0.466 OA ENDBRANCH 34 37 ENDBRANCH 26 34 ENDBRANCH 1 26 TORSDOF 6