REMARK Name = BDB044374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.801 -1.055 -1.362 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -1.950 -0.345 -2.070 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.239 -0.756 -0.086 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.789 -1.302 0.921 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.617 -1.886 -1.548 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.684 -2.630 -2.873 0.00 0.00 +0.038 C BRANCH 5 9 ATOM 7 N LIG 1 1.810 -1.625 -1.315 0.00 0.00 -0.308 N ATOM 8 H LIG 1 1.792 -2.585 -0.985 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 0.620 -0.967 -1.524 0.00 0.00 +0.233 C ATOM 10 O LIG 1 0.543 0.245 -1.720 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 3.100 -0.937 -1.206 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 C LIG 1 3.940 -1.196 -2.475 0.00 0.00 +0.028 C BRANCH 12 13 ATOM 13 C LIG 1 3.380 -0.566 -3.769 0.00 0.00 -0.015 C ATOM 14 C LIG 1 3.428 0.962 -3.735 0.00 0.00 +0.007 C ATOM 15 C LIG 1 4.175 -1.074 -4.975 0.00 0.00 +0.007 C ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 3.860 -1.432 0.064 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 O LIG 1 2.961 -2.163 0.919 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 2.235 -1.554 1.151 0.00 0.00 +0.210 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 4.470 -0.300 0.908 0.00 0.00 +0.033 C BRANCH 19 20 ATOM 20 C LIG 1 5.564 0.490 0.194 0.00 0.00 +0.003 C BRANCH 20 21 ATOM 21 C LIG 1 6.089 1.708 0.966 0.00 0.00 +0.003 C BRANCH 21 23 ATOM 22 C LIG 1 5.938 1.355 3.501 0.00 0.00 +0.007 C ATOM 23 C LIG 1 6.856 1.482 2.284 0.00 0.00 -0.017 C ATOM 24 C LIG 1 7.845 0.321 2.221 0.00 0.00 +0.007 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 25 ATOM 25 C LIG 1 -3.291 0.366 -0.021 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 N LIG 1 -4.127 0.115 1.146 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -3.668 0.039 2.044 0.00 0.00 +0.153 HD ATOM 28 C LIG 1 -5.240 -0.663 1.050 0.00 0.00 +0.401 C ATOM 29 O LIG 1 -5.765 -1.010 0.005 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 -5.642 -0.995 2.297 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 -6.804 -1.839 2.501 0.00 0.00 +0.107 C ATOM 32 C LIG 1 -6.589 -3.234 1.903 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -6.926 -1.973 4.026 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -8.077 -1.175 1.964 0.00 0.00 +0.055 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 -2.559 1.714 0.071 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -3.428 2.883 -0.333 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -3.265 3.484 -1.589 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -4.074 4.556 -1.971 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.054 5.035 -1.105 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.225 4.445 0.146 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.416 3.375 0.531 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 3 25 TORSDOF 17