REMARK Name = BDB056801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.550 0.035 -0.963 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.739 -0.872 -0.876 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.975 -0.231 -0.227 0.00 0.00 +0.114 C ATOM 4 N LIG 1 3.179 -1.055 -0.393 0.00 0.00 -0.301 N ATOM 5 C LIG 1 4.476 -0.566 -0.286 0.00 0.00 +0.218 C ATOM 6 O LIG 1 5.464 -1.269 -0.515 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 2.988 -2.480 -0.661 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.772 -3.026 0.074 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.485 -2.256 -0.241 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.638 0.904 0.069 0.00 0.00 +0.128 C BRANCH 10 11 ATOM 11 C LIG 1 6.049 1.243 0.567 0.00 0.00 +0.137 C BRANCH 11 12 ATOM 12 O LIG 1 7.020 0.975 -0.449 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 6.931 0.022 -0.669 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 6.442 0.528 1.879 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 N LIG 1 5.545 0.878 2.988 0.00 0.00 -0.317 NA ATOM 16 H LIG 1 5.645 1.874 3.189 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 5.895 0.123 4.186 0.00 0.00 +0.101 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 19 ATOM 18 C LIG 1 -2.315 -0.268 0.982 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -1.151 0.348 0.429 0.00 0.00 -0.005 A ATOM 20 C LIG 1 -0.490 1.317 1.231 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -0.931 1.671 2.508 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -2.057 1.066 3.034 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -2.731 0.115 2.279 0.00 0.00 +0.131 A ATOM 24 F LIG 1 -3.822 -0.447 2.827 0.00 0.00 -0.205 F BRANCH 18 27 ATOM 25 C LIG 1 -3.789 -3.623 -0.028 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -2.980 -2.651 0.581 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -3.148 -1.282 0.309 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -4.183 -0.902 -0.560 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -4.999 -1.859 -1.166 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -4.802 -3.214 -0.902 0.00 0.00 +0.003 A BRANCH 25 32 ATOM 31 C LIG 1 -4.407 -5.515 1.497 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -3.592 -5.083 0.287 0.00 0.00 +0.032 C ENDBRANCH 25 32 ENDBRANCH 18 27 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 O LIG 1 -1.487 -0.687 -1.768 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -1.057 -0.960 -2.595 0.00 0.00 +0.211 HD ENDBRANCH 1 33 BRANCH 1 35 ATOM 35 C LIG 1 -0.239 1.322 -1.798 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 -1.442 2.098 -2.366 0.00 0.00 +0.022 C BRANCH 36 37 ATOM 37 C LIG 1 -2.279 2.837 -1.327 0.00 0.00 +0.107 C BRANCH 37 38 ATOM 38 N LIG 1 -3.225 3.731 -1.954 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -4.143 3.403 -2.219 0.00 0.00 +0.152 HD ATOM 40 C LIG 1 -2.899 4.990 -2.353 0.00 0.00 +0.400 C ATOM 41 O LIG 1 -1.813 5.527 -2.191 0.00 0.00 -0.226 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.969 5.550 -2.968 0.00 0.00 -0.454 OA ATOM 43 C LIG 1 -3.739 6.880 -3.432 0.00 0.00 +0.282 C ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 15