REMARK Name = BDB025365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.929 0.428 -0.731 0.00 0.00 -0.175 NA ATOM 2 C LIG 1 2.442 0.550 -0.662 0.00 0.00 +0.165 C ATOM 3 C LIG 1 1.908 -0.678 -0.014 0.00 0.00 +0.069 A ATOM 4 C LIG 1 2.635 -1.677 0.596 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.681 -2.604 1.029 0.00 0.00 +0.142 A ATOM 6 N LIG 1 0.443 -2.225 0.731 0.00 0.00 -0.149 NA ATOM 7 C LIG 1 4.115 -1.622 0.680 0.00 0.00 +0.057 C ATOM 8 N LIG 1 0.577 -1.017 0.114 0.00 0.00 -0.201 N ATOM 9 C LIG 1 -0.552 -0.272 -0.285 0.00 0.00 +0.255 C ATOM 10 O LIG 1 -0.377 0.832 -0.792 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 4.582 -0.166 0.479 0.00 0.00 +0.114 C ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -1.893 -0.955 -0.050 0.00 0.00 +0.113 C ATOM 13 C LIG 1 -3.053 0.021 0.140 0.00 0.00 -0.014 A ATOM 14 C LIG 1 -4.306 -0.271 -0.426 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -5.359 0.635 -0.251 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -5.188 1.812 0.480 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -3.957 2.097 1.080 0.00 0.00 +0.055 A ATOM 18 N LIG 1 -4.568 -1.478 -1.069 0.00 0.00 -0.344 N ATOM 19 H LIG 1 -5.162 -1.389 -1.890 0.00 0.00 +0.146 HD ATOM 20 C LIG 1 -3.531 -2.490 -1.140 0.00 0.00 +0.102 C ATOM 21 C LIG 1 -2.898 1.192 0.908 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -2.158 -1.861 -1.261 0.00 0.00 +0.036 C BRANCH 17 23 ATOM 23 C LIG 1 -3.768 3.369 1.869 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -4.869 3.715 2.592 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -3.491 4.439 1.074 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -2.745 3.297 2.768 0.00 0.00 -0.166 F ENDBRANCH 17 23 ENDBRANCH 9 12 BRANCH 1 28 ATOM 27 C LIG 1 4.611 3.027 -0.339 0.00 0.00 +0.215 C ATOM 28 S LIG 1 4.740 1.688 -1.510 0.00 0.00 +0.029 S ATOM 29 O LIG 1 3.980 2.051 -2.686 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 6.137 1.323 -1.606 0.00 0.00 -0.158 OA ENDBRANCH 1 28 BRANCH 5 31 ATOM 31 N LIG 1 1.968 -3.743 1.665 0.00 0.00 -0.341 N ATOM 32 H LIG 1 1.218 -4.424 1.729 0.00 0.00 +0.144 HD ATOM 33 H LIG 1 2.879 -4.172 1.554 0.00 0.00 +0.144 HD ENDBRANCH 5 31 TORSDOF 4