REMARK Name = BDB055994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.272 0.190 2.150 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.609 0.317 3.589 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -1.078 -0.540 3.889 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.311 1.053 3.699 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.666 1.349 1.711 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 0.084 2.605 2.080 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.048 2.607 3.054 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.062 1.246 2.361 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.094 2.214 1.729 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 3.247 1.917 0.226 0.00 0.00 +0.221 C ATOM 11 N LIG 1 3.657 0.622 -0.055 0.00 0.00 -0.285 N ATOM 12 H LIG 1 3.915 0.047 0.737 0.00 0.00 +0.155 HD ATOM 13 O LIG 1 3.022 2.790 -0.608 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 3.790 0.020 -1.323 0.00 0.00 +0.036 A ATOM 15 C LIG 1 3.437 0.640 -2.524 0.00 0.00 +0.064 A ATOM 16 C LIG 1 3.587 -0.047 -3.729 0.00 0.00 +0.160 A ATOM 17 F LIG 1 3.232 0.553 -4.874 0.00 0.00 -0.202 F ATOM 18 C LIG 1 4.086 -1.345 -3.751 0.00 0.00 +0.159 A ATOM 19 F LIG 1 4.225 -2.002 -4.913 0.00 0.00 -0.202 F ATOM 20 C LIG 1 4.441 -1.974 -2.565 0.00 0.00 +0.043 A ATOM 21 C LIG 1 4.290 -1.292 -1.352 0.00 0.00 +0.026 A ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 22 C LIG 1 5.433 3.223 1.820 0.00 0.00 +0.008 C ATOM 23 C LIG 1 4.482 2.184 2.435 0.00 0.00 -0.005 C ATOM 24 C LIG 1 4.384 2.448 3.942 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -1.571 0.143 1.291 0.00 0.00 +0.106 C BRANCH 25 26 ATOM 26 N LIG 1 -1.282 -0.111 -0.139 0.00 0.00 -0.286 NA ATOM 27 C LIG 1 -1.592 -1.475 -0.644 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -0.951 -2.570 0.239 0.00 0.00 +0.029 C ATOM 29 C LIG 1 -0.983 -1.667 -2.057 0.00 0.00 +0.029 C ATOM 30 C LIG 1 -3.124 -1.704 -0.707 0.00 0.00 +0.135 C ATOM 31 N LIG 1 -3.885 -0.605 -1.324 0.00 0.00 -0.267 N ATOM 32 C LIG 1 -3.451 0.718 -1.158 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -4.185 1.704 -1.270 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 -1.940 0.920 -0.978 0.00 0.00 +0.181 C BRANCH 31 35 ATOM 35 C LIG 1 -5.276 -0.879 -1.541 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -5.706 -1.780 -2.534 0.00 0.00 +0.062 A ATOM 37 CL LIG 1 -4.609 -2.520 -3.652 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -7.069 -2.053 -2.700 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -8.017 -1.434 -1.883 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -7.604 -0.536 -0.902 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -6.245 -0.257 -0.735 0.00 0.00 +0.025 A ENDBRANCH 31 35 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 11