REMARK Name = BDB038796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.413 1.420 -1.885 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.063 0.648 -0.714 0.00 0.00 +0.234 C ATOM 3 N LIG 1 3.437 0.624 -0.730 0.00 0.00 -0.302 N ATOM 4 H LIG 1 3.966 1.069 -1.475 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.409 0.104 0.177 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 4.215 0.011 0.346 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C LIG 1 5.609 0.659 0.287 0.00 0.00 +0.231 C ATOM 8 O LIG 1 6.005 1.292 -0.692 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 6.405 0.509 1.382 0.00 0.00 -0.328 N ATOM 10 H LIG 1 7.337 0.901 1.354 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 6.156 -0.081 2.167 0.00 0.00 +0.145 HD ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 4.292 -1.515 0.177 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 4.741 -2.240 1.425 0.00 0.00 -0.045 A ATOM 14 C LIG 1 5.989 -2.875 1.472 0.00 0.00 +0.004 A ATOM 15 C LIG 1 6.409 -3.520 2.635 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.585 -3.541 3.759 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.338 -2.921 3.719 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.915 -2.276 2.557 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 20 ATOM 19 C LIG 1 -0.512 -0.002 -2.443 0.00 0.00 +0.230 C ATOM 20 N LIG 1 -0.020 1.154 -1.869 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -0.510 1.368 -0.999 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 0.089 -0.657 -3.290 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -1.923 -0.376 -1.941 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 -2.084 0.099 -0.546 0.00 0.00 -0.320 NA ATOM 25 H LIG 1 -1.376 -0.362 0.037 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -2.983 -0.243 -0.191 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.969 0.240 -2.875 0.00 0.00 +0.029 C BRANCH 27 28 ATOM 28 C LIG 1 -4.438 0.124 -2.447 0.00 0.00 +0.023 C BRANCH 28 29 ATOM 29 C LIG 1 -4.971 -1.298 -2.268 0.00 0.00 +0.115 C BRANCH 29 30 ATOM 30 N LIG 1 -4.563 -1.861 -0.981 0.00 0.00 -0.356 N ATOM 31 H LIG 1 -3.672 -2.332 -1.073 0.00 0.00 +0.162 HD BRANCH 30 32 ATOM 32 C LIG 1 -5.426 -2.598 -0.224 0.00 0.00 +0.192 C ATOM 33 N LIG 1 -5.059 -3.730 0.277 0.00 0.00 -0.268 NA ATOM 34 H LIG 1 -4.096 -3.940 0.021 0.00 0.00 +0.190 HD BRANCH 32 36 ATOM 35 C LIG 1 -7.706 -2.991 0.493 0.00 0.00 +0.145 C ATOM 36 N LIG 1 -6.681 -2.080 -0.024 0.00 0.00 -0.349 N ATOM 37 C LIG 1 -6.801 -0.731 0.532 0.00 0.00 +0.145 C ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 1 38 ATOM 38 C LIG 1 1.724 2.926 -1.829 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 1.307 3.623 -0.551 0.00 0.00 -0.042 A ATOM 40 C LIG 1 2.228 3.807 0.490 0.00 0.00 +0.045 A ATOM 41 C LIG 1 1.829 4.421 1.675 0.00 0.00 +0.165 A ATOM 42 F LIG 1 2.729 4.578 2.657 0.00 0.00 -0.202 F ATOM 43 C LIG 1 0.518 4.861 1.839 0.00 0.00 +0.152 A ATOM 44 C LIG 1 -0.406 4.693 0.811 0.00 0.00 +0.048 A ATOM 45 C LIG 1 -0.010 4.078 -0.381 0.00 0.00 +0.007 A BRANCH 43 46 ATOM 46 O LIG 1 0.158 5.453 3.014 0.00 0.00 -0.504 OA ATOM 47 H LIG 1 -0.789 5.663 2.985 0.00 0.00 +0.292 HD ENDBRANCH 43 46 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 17