REMARK Name = BDB044427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.919 -1.199 1.201 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.880 -1.437 0.212 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.099 -1.465 1.855 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.492 -0.792 2.809 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.975 -2.607 1.298 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -4.222 -2.003 0.817 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.800 -1.617 1.557 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.367 -1.427 -0.425 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.527 -1.532 -1.318 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.729 -0.736 -0.640 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.562 0.289 -1.661 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.312 0.009 -2.599 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.111 1.530 -1.328 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -4.989 1.946 -0.189 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.793 2.193 -2.461 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.272 3.545 -2.404 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -2.928 3.595 -1.667 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -4.043 3.938 -3.871 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -5.294 4.509 -1.793 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.756 -1.802 -1.048 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -8.181 -1.326 -0.886 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -8.826 -0.631 -1.917 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -10.134 -0.176 -1.751 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -10.808 -0.408 -0.553 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.176 -1.097 0.480 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.867 -1.552 0.316 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.272 -3.602 0.358 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -3.174 -4.700 -0.095 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -3.807 -4.682 -1.315 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -3.731 -3.951 -2.013 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -4.572 -5.808 -1.400 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -4.458 -6.551 -0.322 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -3.587 -5.876 0.494 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -0.069 -0.057 1.554 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.008 0.140 0.450 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.363 0.053 -0.840 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -0.308 0.760 -0.891 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.751 1.475 0.541 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 3.964 0.701 -0.077 0.00 0.00 -0.304 N ATOM 40 H LIG 1 3.629 0.842 -1.026 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.197 1.249 0.926 0.00 0.00 +0.216 C ATOM 42 O LIG 1 3.621 1.493 2.050 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 5.418 0.616 0.051 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 6.034 1.791 -0.743 0.00 0.00 +0.234 C ATOM 45 N LIG 1 7.346 2.071 -0.440 0.00 0.00 -0.308 N ATOM 46 H LIG 1 7.893 1.408 0.098 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 5.400 2.411 -1.598 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.094 3.043 -1.208 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 9.370 3.425 -0.499 0.00 0.00 +0.058 A ATOM 50 N LIG 1 10.434 2.590 -0.641 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 11.570 2.916 0.016 0.00 0.00 +0.111 A ATOM 52 C LIG 1 11.696 4.027 0.832 0.00 0.00 +0.020 A ATOM 53 C LIG 1 10.590 4.854 0.993 0.00 0.00 +0.003 A ATOM 54 C LIG 1 9.407 4.550 0.324 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 5.969 -0.750 -0.431 0.00 0.00 +0.015 C ATOM 56 C LIG 1 5.556 -1.853 0.553 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 6.276 -2.295 -2.456 0.00 0.00 +0.004 C ATOM 58 C LIG 1 5.536 -1.095 -1.874 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 0.498 -0.127 2.991 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 0.953 -1.500 3.536 0.00 0.00 -0.015 C ATOM 61 C LIG 1 2.043 -2.170 2.706 0.00 0.00 +0.007 C ATOM 62 C LIG 1 1.445 -1.331 4.979 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 23