REMARK Name = BDB042915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -2.163 -1.459 -0.577 0.00 0.00 -0.310 N ATOM 2 C UNK A 0 -1.506 -0.373 0.185 0.00 0.00 +0.116 C ATOM 3 C UNK A 0 -0.046 -0.809 0.332 0.00 0.00 +0.013 C ATOM 4 C UNK A 0 0.963 0.016 -0.521 0.00 0.00 +0.094 C ATOM 5 N UNK A 0 1.237 0.815 0.685 0.00 0.00 -0.298 NA ATOM 6 C UNK A 0 0.739 -0.262 1.554 0.00 0.00 +0.094 C ATOM 7 C UNK A 0 -0.062 -2.311 0.101 0.00 0.00 +0.030 C ATOM 8 C UNK A 0 -1.141 -2.449 -0.968 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C UNK A 0 -4.035 -1.736 -2.140 0.00 0.00 +0.280 A ATOM 10 C UNK A 0 -2.889 -1.046 -1.714 0.00 0.00 +0.187 A ATOM 11 N UNK A 0 -2.402 -0.017 -2.446 0.00 0.00 -0.214 NA ATOM 12 C UNK A 0 -3.063 0.260 -3.582 0.00 0.00 +0.247 A ATOM 13 N UNK A 0 -4.147 -0.392 -4.041 0.00 0.00 -0.134 NA ATOM 14 N UNK A 0 -4.638 -1.420 -3.308 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O UNK A 0 -4.550 -2.841 -1.494 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C UNK A 0 -6.083 -1.854 0.151 0.00 0.00 +0.082 A ATOM 17 C UNK A 0 -4.986 -2.654 -0.201 0.00 0.00 +0.143 A ATOM 18 C UNK A 0 -4.337 -3.406 0.789 0.00 0.00 +0.050 A ATOM 19 C UNK A 0 -4.748 -3.324 2.120 0.00 0.00 +0.042 A ATOM 20 C UNK A 0 -5.832 -2.521 2.454 0.00 0.00 +0.124 A ATOM 21 F UNK A 0 -6.238 -2.459 3.728 0.00 0.00 -0.205 F ATOM 22 C UNK A 0 -6.516 -1.800 1.483 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N UNK A 0 -6.961 0.220 -0.903 0.00 0.00 -0.295 N ATOM 24 C UNK A 0 -6.915 -1.181 -0.863 0.00 0.00 +0.250 C ATOM 25 O UNK A 0 -7.580 -1.911 -1.595 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C UNK A 0 -6.142 1.119 -0.054 0.00 0.00 +0.070 C ATOM 27 C UNK A 0 -6.994 1.873 0.967 0.00 0.00 +0.028 C ATOM 28 C UNK A 0 -5.299 2.101 -0.874 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C UNK A 0 -9.355 0.744 -1.344 0.00 0.00 +0.024 C ATOM 30 C UNK A 0 -7.920 0.803 -1.850 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C UNK A 0 2.655 1.184 0.871 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C UNK A 0 2.725 2.159 2.101 0.00 0.00 -0.000 C ATOM 33 C UNK A 0 1.805 3.379 1.920 0.00 0.00 +0.009 C ATOM 34 C UNK A 0 4.137 2.673 2.404 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C UNK A 0 3.661 0.001 0.996 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C UNK A 0 4.980 0.258 0.247 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C UNK A 0 5.976 -0.880 0.485 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N UNK A 1 7.217 -0.769 -0.276 0.00 0.00 -0.309 NA ATOM 39 H UNK A 1 7.037 -0.733 -1.279 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C UNK A 1 8.088 0.359 0.124 0.00 0.00 +0.105 C BRANCH 40 41 ATOM 41 C UNK A 1 9.560 -0.120 0.198 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 O UNK A 1 10.065 -0.502 -1.090 0.00 0.00 -0.381 OA ATOM 43 C UNK A 1 10.241 -1.907 -1.206 0.00 0.00 +0.194 C ENDBRANCH 41 42 ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 C UNK A 1 7.980 1.560 -0.842 0.00 0.00 +0.176 C BRANCH 44 45 ATOM 45 O UNK A 1 8.581 2.716 -0.260 0.00 0.00 -0.393 OA ATOM 46 H UNK A 1 8.610 3.396 -0.956 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17