REMARK Name = BDB050571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.235 -1.584 -0.333 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.569 -1.813 -0.623 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.816 -1.794 -1.603 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.149 -1.174 0.760 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.655 -1.449 0.292 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.849 0.087 0.327 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.037 0.492 0.897 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.556 -0.200 1.448 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -2.042 0.892 -0.138 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.320 1.903 1.174 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C LIG 1 -3.651 2.190 2.533 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.228 2.139 3.616 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 -2.304 2.425 2.467 0.00 0.00 -0.328 N ATOM 14 H LIG 1 -1.789 2.103 1.649 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -1.804 2.434 3.346 0.00 0.00 +0.145 HD ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 -5.840 2.125 1.192 0.00 0.00 +0.034 C BRANCH 16 17 ATOM 17 C LIG 1 -6.324 3.574 0.975 0.00 0.00 -0.015 C ATOM 18 C LIG 1 -5.822 4.548 2.038 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -5.987 4.094 -0.424 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 -2.561 -2.080 1.693 0.00 0.00 +0.032 C BRANCH 20 21 ATOM 21 C LIG 1 -3.071 -3.524 1.750 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 -4.578 -3.731 1.531 0.00 0.00 +0.015 C BRANCH 22 23 ATOM 23 C LIG 1 -5.481 -2.943 2.483 0.00 0.00 +0.077 C BRANCH 23 24 ATOM 24 N LIG 1 -5.721 -1.576 2.008 0.00 0.00 -0.330 NA ATOM 25 H LIG 1 -6.245 -1.085 2.740 0.00 0.00 +0.118 HD ATOM 26 H LIG 1 -6.373 -1.628 1.220 0.00 0.00 +0.118 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 2 5 BRANCH 1 27 ATOM 27 C LIG 1 0.735 -1.815 -1.531 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 N LIG 1 1.959 -1.047 -1.247 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.823 -0.043 -1.238 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.940 -1.496 -0.379 0.00 0.00 +0.231 C ATOM 31 O LIG 1 3.011 -2.645 0.052 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 3.998 -0.426 -0.024 0.00 0.00 +0.142 C BRANCH 32 33 ATOM 33 N LIG 1 4.645 -0.800 1.259 0.00 0.00 -0.320 NA ATOM 34 H LIG 1 4.929 -1.781 1.171 0.00 0.00 +0.119 HD ATOM 35 H LIG 1 3.910 -0.837 1.970 0.00 0.00 +0.119 HD ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 C LIG 1 5.010 -0.329 -1.181 0.00 0.00 +0.063 C BRANCH 36 37 ATOM 37 C LIG 1 5.731 1.000 -1.240 0.00 0.00 -0.045 A ATOM 38 C LIG 1 6.756 1.295 -0.331 0.00 0.00 +0.012 A ATOM 39 C LIG 1 7.438 2.523 -0.372 0.00 0.00 -0.018 A ATOM 40 C LIG 1 7.081 3.479 -1.349 0.00 0.00 -0.018 A ATOM 41 C LIG 1 7.764 4.706 -1.392 0.00 0.00 +0.008 A ATOM 42 C LIG 1 8.787 4.985 -0.483 0.00 0.00 +0.001 A ATOM 43 C LIG 1 9.137 4.043 0.480 0.00 0.00 +0.001 A ATOM 44 C LIG 1 6.051 3.181 -2.254 0.00 0.00 +0.009 A ATOM 45 C LIG 1 8.467 2.820 0.536 0.00 0.00 +0.008 A ATOM 46 C LIG 1 5.382 1.955 -2.201 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 47 ATOM 47 C LIG 1 0.963 -3.299 -1.952 0.00 0.00 +0.015 C ATOM 48 C LIG 1 -0.343 -3.992 -2.373 0.00 0.00 +0.010 C BRANCH 47 50 ATOM 49 C LIG 1 2.437 -4.797 -3.450 0.00 0.00 +0.004 C ATOM 50 C LIG 1 1.997 -3.379 -3.105 0.00 0.00 +0.002 C ENDBRANCH 47 50 ENDBRANCH 27 47 ENDBRANCH 1 27 TORSDOF 19