REMARK Name = BDB019692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.378 0.825 -1.700 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -0.584 -0.145 -0.767 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -1.849 -0.603 -0.611 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -2.911 -0.098 -1.364 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.684 0.904 -2.319 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -1.379 1.371 -2.488 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.014 -1.644 0.420 0.00 0.00 +0.042 A ATOM 8 C LIG 1 -2.780 -2.812 0.224 0.00 0.00 +0.132 A ATOM 9 C LIG 1 -2.938 -3.759 1.241 0.00 0.00 +0.084 A ATOM 10 C LIG 1 -2.293 -3.570 2.455 0.00 0.00 +0.127 A ATOM 11 F LIG 1 -2.432 -4.483 3.425 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -1.503 -2.452 2.676 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -1.367 -1.496 1.665 0.00 0.00 +0.016 A BRANCH 8 14 ATOM 14 O LIG 1 -3.432 -3.015 -0.969 0.00 0.00 -0.494 OA ATOM 15 C LIG 1 -2.783 -4.038 -1.728 0.00 0.00 +0.277 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 18 ATOM 16 N LIG 1 1.903 0.707 -0.951 0.00 0.00 -0.304 N ATOM 17 H LIG 1 1.485 0.042 -0.306 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 1.041 1.284 -1.853 0.00 0.00 +0.263 C ATOM 19 O LIG 1 1.370 2.089 -2.715 0.00 0.00 -0.269 OA BRANCH 16 20 ATOM 20 C LIG 1 3.332 0.944 -0.929 0.00 0.00 +0.101 C ATOM 21 C LIG 1 4.041 0.169 -2.042 0.00 0.00 +0.033 C BRANCH 20 24 ATOM 22 C LIG 1 4.273 -1.006 2.236 0.00 0.00 +0.124 A ATOM 23 C LIG 1 3.776 -0.708 0.966 0.00 0.00 +0.051 A ATOM 24 C LIG 1 3.890 0.591 0.439 0.00 0.00 -0.021 A ATOM 25 C LIG 1 4.521 1.577 1.211 0.00 0.00 +0.051 A ATOM 26 C LIG 1 5.034 1.285 2.478 0.00 0.00 +0.124 A ATOM 27 C LIG 1 4.907 -0.008 2.983 0.00 0.00 +0.091 A BRANCH 22 29 ATOM 28 C LIG 1 3.457 -3.242 2.200 0.00 0.00 +0.277 C ATOM 29 O LIG 1 4.205 -2.225 2.856 0.00 0.00 -0.495 OA ENDBRANCH 22 29 BRANCH 26 30 ATOM 30 O LIG 1 5.625 2.343 3.112 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 6.174 2.095 4.401 0.00 0.00 +0.277 C ENDBRANCH 26 30 ENDBRANCH 20 24 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 5 32 ATOM 32 C LIG 1 -3.820 1.471 -3.130 0.00 0.00 +0.158 C BRANCH 32 33 ATOM 33 N LIG 1 -4.276 2.748 -2.605 0.00 0.00 -0.330 N ATOM 34 C LIG 1 -5.265 2.966 -1.671 0.00 0.00 +0.107 A ATOM 35 C LIG 1 -6.023 1.892 -0.981 0.00 0.00 +0.086 C ATOM 36 N LIG 1 -5.437 4.258 -1.475 0.00 0.00 -0.241 NA ATOM 37 C LIG 1 -4.547 4.890 -2.299 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -3.822 3.974 -3.020 0.00 0.00 +0.107 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9