REMARK Name = BDB026367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.773 1.375 -0.038 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.588 0.693 -0.117 0.00 0.00 -0.299 N ATOM 3 C LIG 1 0.188 0.254 -1.276 0.00 0.00 +0.119 C ATOM 4 C LIG 1 1.344 0.176 -0.325 0.00 0.00 +0.033 C ATOM 5 C LIG 1 2.680 0.696 -0.743 0.00 0.00 +0.116 C ATOM 6 N LIG 1 3.054 -0.697 -0.951 0.00 0.00 -0.328 N ATOM 7 C LIG 1 1.985 -1.153 -0.072 0.00 0.00 +0.116 C ATOM 8 C LIG 1 0.573 0.848 0.762 0.00 0.00 +0.119 C ATOM 9 O LIG 1 -2.106 2.005 0.968 0.00 0.00 -0.274 OA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.396 -1.159 -0.839 0.00 0.00 +0.053 A ATOM 11 C LIG 1 5.206 -1.038 0.327 0.00 0.00 +0.029 A ATOM 12 C LIG 1 6.501 -1.542 0.252 0.00 0.00 +0.110 A ATOM 13 S LIG 1 7.383 -1.339 1.694 0.00 0.00 -0.073 S ATOM 14 C LIG 1 6.071 -0.571 2.473 0.00 0.00 +0.001 A ATOM 15 N LIG 1 7.074 -2.141 -0.808 0.00 0.00 -0.247 NA ATOM 16 C LIG 1 6.275 -2.235 -1.887 0.00 0.00 +0.126 A ATOM 17 C LIG 1 4.976 -0.482 1.635 0.00 0.00 +0.023 A ATOM 18 C LIG 1 4.968 -1.780 -1.968 0.00 0.00 +0.094 A BRANCH 18 19 ATOM 19 C LIG 1 4.203 -1.958 -3.244 0.00 0.00 +0.421 C ATOM 20 F LIG 1 3.080 -2.717 -3.099 0.00 0.00 -0.166 F ATOM 21 F LIG 1 4.929 -2.581 -4.219 0.00 0.00 -0.166 F ATOM 22 F LIG 1 3.799 -0.781 -3.801 0.00 0.00 -0.166 F ENDBRANCH 18 19 BRANCH 14 23 ATOM 23 C LIG 1 6.200 -0.100 3.895 0.00 0.00 +0.155 C BRANCH 23 24 ATOM 24 C LIG 1 6.346 1.407 4.010 0.00 0.00 +0.394 C ATOM 25 F LIG 1 6.449 1.769 5.310 0.00 0.00 -0.170 F ATOM 26 F LIG 1 7.446 1.863 3.375 0.00 0.00 -0.170 F ATOM 27 F LIG 1 5.271 2.050 3.500 0.00 0.00 -0.170 F ENDBRANCH 23 24 ENDBRANCH 14 23 ENDBRANCH 6 10 BRANCH 1 32 ATOM 28 C LIG 1 -5.133 0.312 -0.006 0.00 0.00 +0.136 C ATOM 29 C LIG 1 -5.038 1.232 -1.254 0.00 0.00 +0.083 C ATOM 30 N LIG 1 -3.888 2.158 -1.127 0.00 0.00 -0.300 NA ATOM 31 H LIG 1 -3.866 2.572 -0.188 0.00 0.00 +0.123 HD ATOM 32 C LIG 1 -2.683 1.279 -1.273 0.00 0.00 +0.144 C ATOM 33 C LIG 1 -3.299 -0.109 -1.516 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -4.530 0.277 -2.330 0.00 0.00 +0.027 C ATOM 35 C LIG 1 -3.958 -0.660 -0.234 0.00 0.00 +0.038 C BRANCH 28 36 ATOM 36 O LIG 1 -6.346 -0.440 0.021 0.00 0.00 -0.371 OA BRANCH 36 37 ATOM 37 C LIG 1 -7.442 0.306 0.543 0.00 0.00 +0.187 C BRANCH 37 39 ATOM 38 C LIG 1 -9.407 -0.889 1.555 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -8.642 -0.585 0.498 0.00 0.00 -0.007 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 1 32 TORSDOF 8