REMARK Name = BDB044382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.801 0.036 2.627 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.995 -0.060 1.513 0.00 0.00 -0.308 N ATOM 3 H LIG 1 3.287 0.528 2.298 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.737 -0.605 1.580 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.372 -1.550 0.877 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.066 -0.618 0.683 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 5.019 0.526 0.242 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 5.761 0.999 1.381 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 6.288 1.761 1.087 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.314 1.739 -0.392 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 C LIG 1 3.375 1.487 -1.578 0.00 0.00 +0.005 C BRANCH 11 13 ATOM 12 C LIG 1 3.185 1.584 -4.083 0.00 0.00 +0.007 C ATOM 13 C LIG 1 4.071 1.146 -2.910 0.00 0.00 -0.017 C ATOM 14 C LIG 1 4.372 -0.345 -3.057 0.00 0.00 +0.007 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 4.752 -1.750 1.488 0.00 0.00 +0.028 C BRANCH 15 16 ATOM 16 C LIG 1 5.578 -2.806 0.725 0.00 0.00 -0.015 C ATOM 17 C LIG 1 4.769 -3.520 -0.357 0.00 0.00 +0.007 C ATOM 18 C LIG 1 6.895 -2.283 0.160 0.00 0.00 +0.007 C ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 N LIG 1 -0.567 -0.262 2.172 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -0.733 -1.244 1.980 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -1.240 0.635 1.365 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -0.864 1.791 1.181 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -2.485 0.055 0.672 0.00 0.00 +0.166 C BRANCH 23 24 ATOM 24 N LIG 1 -3.368 1.168 0.368 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -2.967 2.045 0.059 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 -4.704 1.145 0.600 0.00 0.00 +0.401 C ATOM 27 O LIG 1 -5.313 0.212 1.097 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 -5.232 2.323 0.197 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -6.661 2.553 0.270 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -7.157 2.530 1.720 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -6.857 3.968 -0.294 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -7.430 1.564 -0.616 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 -2.039 -0.705 -0.590 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 -3.170 -1.437 -1.292 0.00 0.00 -0.037 A ATOM 35 C LIG 1 -3.914 -0.871 -2.368 0.00 0.00 -0.015 A ATOM 36 C LIG 1 -4.970 -1.631 -2.938 0.00 0.00 -0.018 A ATOM 37 C LIG 1 -5.729 -1.104 -3.996 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -5.467 0.165 -4.507 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -4.441 0.925 -3.964 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -5.261 -2.910 -2.442 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -4.530 -3.452 -1.390 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -3.676 0.413 -2.912 0.00 0.00 +0.009 A ATOM 43 C LIG 1 -3.495 -2.722 -0.819 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 44 ATOM 44 C LIG 1 1.049 -0.567 4.013 0.00 0.00 +0.088 C BRANCH 44 45 ATOM 45 C LIG 1 2.362 -0.212 4.625 0.00 0.00 +0.061 A ATOM 46 N LIG 1 3.111 0.846 4.161 0.00 0.00 -0.241 NA ATOM 47 C LIG 1 4.203 0.856 4.892 0.00 0.00 +0.196 A ATOM 48 N LIG 1 4.192 -0.147 5.817 0.00 0.00 -0.351 N ATOM 49 H LIG 1 4.923 -0.343 6.487 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 3.023 -0.838 5.661 0.00 0.00 +0.107 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 18