REMARK Name = BDB057094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.047 0.424 -0.292 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -3.202 -0.272 -0.684 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -3.212 -1.613 -0.363 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -2.314 -2.039 -0.214 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -4.122 0.292 -1.272 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 2.050 -0.138 0.859 0.00 0.00 -0.298 NA ATOM 7 C LIG 1 1.086 0.115 1.940 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -0.179 0.796 1.425 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -0.930 -0.165 0.488 0.00 0.00 +0.080 C ATOM 10 C LIG 1 0.043 -0.947 -0.419 0.00 0.00 +0.038 C ATOM 11 C LIG 1 1.433 -0.318 -0.462 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 2.980 -1.215 1.230 0.00 0.00 +0.119 C BRANCH 12 18 ATOM 13 C LIG 1 6.188 -0.074 -0.511 0.00 0.00 +0.163 A ATOM 14 C LIG 1 6.597 -1.269 -1.118 0.00 0.00 +0.177 A ATOM 15 C LIG 1 5.848 -2.436 -0.974 0.00 0.00 +0.086 A ATOM 16 CL LIG 1 6.331 -3.919 -1.710 0.00 0.00 -0.080 Cl ATOM 17 C LIG 1 4.675 -2.416 -0.217 0.00 0.00 +0.028 A ATOM 18 C LIG 1 4.244 -1.229 0.394 0.00 0.00 -0.028 A ATOM 19 C LIG 1 5.016 -0.061 0.247 0.00 0.00 +0.054 A BRANCH 14 20 ATOM 20 O LIG 1 7.753 -1.271 -1.859 0.00 0.00 -0.502 OA ATOM 21 H LIG 1 8.092 -0.356 -1.812 0.00 0.00 +0.292 HD ENDBRANCH 14 20 BRANCH 13 22 ATOM 22 O LIG 1 7.016 0.998 -0.732 0.00 0.00 -0.489 OA BRANCH 22 24 ATOM 23 C LIG 1 7.652 3.288 -0.563 0.00 0.00 +0.048 C ATOM 24 C LIG 1 6.614 2.250 -0.174 0.00 0.00 +0.226 C ENDBRANCH 22 24 ENDBRANCH 13 22 ENDBRANCH 12 18 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 25 ATOM 25 C LIG 1 -4.292 -2.514 -0.480 0.00 0.00 +0.035 A ATOM 26 C LIG 1 -5.613 -2.122 -0.712 0.00 0.00 +0.035 A ATOM 27 C LIG 1 -6.645 -3.074 -0.806 0.00 0.00 +0.057 A ATOM 28 C LIG 1 -6.337 -4.432 -0.646 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -5.024 -4.831 -0.404 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -4.009 -3.876 -0.319 0.00 0.00 +0.023 A BRANCH 27 31 ATOM 31 C LIG 1 -8.065 -2.622 -1.042 0.00 0.00 +0.417 C ATOM 32 F LIG 1 -8.622 -2.066 0.070 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -8.899 -3.638 -1.405 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -8.172 -1.688 -2.026 0.00 0.00 -0.166 F ENDBRANCH 27 31 ENDBRANCH 3 25 BRANCH 1 35 ATOM 35 C LIG 1 -1.916 1.796 -0.806 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 C LIG 1 -2.294 2.876 0.186 0.00 0.00 -0.030 A ATOM 37 C LIG 1 -3.470 2.798 0.946 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -3.813 3.817 1.837 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.993 4.934 1.970 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.833 5.038 1.207 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -1.489 4.020 0.315 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 10