REMARK Name = BDB044890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.000 -1.559 0.184 0.00 0.00 +0.175 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.176 -0.722 -0.036 0.00 0.00 -0.303 N ATOM 3 H LIG 1 1.017 0.280 -0.029 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.450 -1.229 -0.028 0.00 0.00 +0.218 C ATOM 5 O LIG 1 2.682 -2.431 0.059 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 3.536 -0.179 -0.212 0.00 0.00 +0.088 C BRANCH 6 7 ATOM 7 C LIG 1 3.624 0.149 -1.716 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 4.712 1.127 -2.091 0.00 0.00 -0.047 A ATOM 9 C LIG 1 4.659 2.458 -1.656 0.00 0.00 +0.003 A ATOM 10 C LIG 1 5.678 3.352 -1.988 0.00 0.00 +0.000 A ATOM 11 C LIG 1 6.756 2.928 -2.762 0.00 0.00 +0.000 A ATOM 12 C LIG 1 6.815 1.609 -3.207 0.00 0.00 +0.000 A ATOM 13 C LIG 1 5.798 0.713 -2.875 0.00 0.00 +0.003 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.867 -0.700 0.362 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 C LIG 1 5.703 0.420 0.964 0.00 0.00 +0.216 C ATOM 16 N LIG 1 7.076 0.255 0.958 0.00 0.00 -0.297 N ATOM 17 C LIG 1 7.783 -0.940 0.491 0.00 0.00 +0.136 C ATOM 18 C LIG 1 9.215 -0.985 1.033 0.00 0.00 +0.179 C ATOM 19 O LIG 1 9.996 0.163 0.676 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 9.234 1.376 0.567 0.00 0.00 +0.179 C ATOM 21 C LIG 1 7.932 1.367 1.372 0.00 0.00 +0.136 C ATOM 22 O LIG 1 5.172 1.410 1.471 0.00 0.00 -0.276 OA ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 -1.246 -0.763 -0.253 0.00 0.00 +0.235 C ATOM 24 N LIG 1 -2.433 -1.472 -0.241 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -2.379 -2.484 -0.215 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.185 0.418 -0.598 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.684 -0.903 -0.773 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 -4.870 -1.251 0.157 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 O LIG 1 -4.715 -2.572 0.711 0.00 0.00 -0.387 OA ATOM 30 H LIG 1 -3.925 -2.536 1.280 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -5.120 -0.229 1.300 0.00 0.00 +0.145 C BRANCH 31 32 ATOM 32 O LIG 1 -6.323 -0.638 1.968 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 -6.279 -1.611 2.044 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 -3.998 -0.128 2.345 0.00 0.00 +0.037 C BRANCH 34 35 ATOM 35 C LIG 1 -4.096 1.036 3.357 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -5.338 0.981 4.243 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -3.984 2.402 2.678 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -3.849 -1.437 -2.217 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -4.931 -0.816 -3.134 0.00 0.00 -0.009 C ATOM 40 C LIG 1 -6.210 -1.667 -3.207 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -7.219 -1.084 -4.196 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -7.535 0.376 -3.886 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -6.269 1.223 -3.826 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -5.257 0.654 -2.833 0.00 0.00 +0.003 C ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 -0.122 -2.095 1.633 0.00 0.00 +0.146 C BRANCH 45 46 ATOM 46 N LIG 1 -0.515 -1.107 2.662 0.00 0.00 -0.189 NA ATOM 47 C LIG 1 -0.613 -1.757 3.973 0.00 0.00 +0.137 C BRANCH 46 49 ATOM 48 C LIG 1 0.124 1.148 2.773 0.00 0.00 +0.221 C ATOM 49 O LIG 1 0.615 -0.191 2.796 0.00 0.00 -0.300 OA ENDBRANCH 46 49 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19