REMARK Name = BDB055619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.402 -0.487 0.465 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.123 -1.219 1.621 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.297 -1.443 1.986 0.00 0.00 +0.176 C ATOM 4 C LIG 1 1.925 -2.562 1.103 0.00 0.00 +0.116 C ATOM 5 N LIG 1 0.910 -3.555 0.701 0.00 0.00 -0.296 NA ATOM 6 C LIG 1 -0.163 -3.715 1.705 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -0.955 -4.857 1.092 0.00 0.00 +0.022 C ATOM 8 C LIG 1 0.118 -5.733 0.427 0.00 0.00 +0.017 C ATOM 9 C LIG 1 1.398 -4.892 0.410 0.00 0.00 +0.085 C ATOM 10 C LIG 1 -0.950 -2.397 1.960 0.00 0.00 +0.127 C ATOM 11 O LIG 1 0.489 -0.019 -0.248 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 2.191 -0.199 2.195 0.00 0.00 +0.235 C ATOM 13 N LIG 1 2.661 0.407 1.054 0.00 0.00 -0.307 N ATOM 14 H LIG 1 2.086 0.233 0.223 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 2.451 0.214 3.320 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 3.313 1.705 1.104 0.00 0.00 +0.110 C ATOM 17 C LIG 1 4.406 1.817 0.062 0.00 0.00 +0.014 A ATOM 18 C LIG 1 4.597 3.020 -0.627 0.00 0.00 +0.125 A ATOM 19 C LIG 1 5.592 3.131 -1.598 0.00 0.00 +0.046 A ATOM 20 C LIG 1 6.439 2.054 -1.858 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.286 0.867 -1.148 0.00 0.00 +0.001 A ATOM 22 O LIG 1 3.829 4.149 -0.431 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 2.987 4.127 0.728 0.00 0.00 +0.231 C ATOM 24 C LIG 1 5.281 0.752 -0.190 0.00 0.00 +0.009 A ATOM 25 C LIG 1 2.268 2.804 0.887 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.888 -0.189 0.145 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -2.418 -1.073 -1.006 0.00 0.00 +0.018 C ATOM 28 C LIG 1 -1.622 -0.950 -2.325 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -2.426 -1.345 -3.568 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.490 -2.379 -3.248 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -4.500 -1.849 -2.233 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -3.912 -0.830 -1.254 0.00 0.00 +0.006 C ENDBRANCH 26 27 BRANCH 26 34 ATOM 33 C LIG 1 -2.010 2.174 0.864 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -2.003 1.234 -0.157 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -1.740 1.567 -1.071 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -2.056 1.866 2.055 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -1.974 3.635 0.359 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -1.747 4.622 1.507 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -4.434 3.778 0.301 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -3.184 3.947 -0.448 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -3.131 4.915 -0.760 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 26 34 ENDBRANCH 1 26 TORSDOF 7