REMARK Name = BDB044272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.504 0.201 -1.548 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.807 0.323 -0.707 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.903 1.081 -1.369 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.577 -0.286 -0.556 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.368 -1.187 0.255 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.001 -0.110 0.036 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.418 0.978 1.048 0.00 0.00 +0.025 C BRANCH 7 8 ATOM 8 C LIG 1 -3.784 2.357 0.466 0.00 0.00 +0.005 C BRANCH 8 9 ATOM 9 C LIG 1 -5.292 2.619 0.252 0.00 0.00 -0.011 C ATOM 10 C LIG 1 -5.515 3.923 -0.538 0.00 0.00 +0.003 C ATOM 11 C LIG 1 -5.226 5.179 0.283 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.016 5.193 1.587 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.816 3.915 2.395 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -6.103 2.669 1.559 0.00 0.00 +0.003 C ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 -4.109 -0.564 -0.952 0.00 0.00 +0.144 C BRANCH 15 16 ATOM 16 O LIG 1 -3.550 -1.475 -1.925 0.00 0.00 -0.389 OA ATOM 17 H LIG 1 -4.249 -1.641 -2.586 0.00 0.00 +0.210 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -5.373 -1.185 -0.320 0.00 0.00 +0.102 C BRANCH 18 19 ATOM 19 S LIG 1 -5.210 -2.315 1.113 0.00 0.00 -0.155 S BRANCH 19 21 ATOM 20 C LIG 1 -5.290 -4.297 -0.909 0.00 0.00 +0.018 C ATOM 21 C LIG 1 -4.618 -3.901 0.399 0.00 0.00 +0.040 C ATOM 22 C LIG 1 -3.097 -3.943 0.309 0.00 0.00 +0.018 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 1.795 -0.352 -1.146 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.857 -1.365 -1.172 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.565 0.297 -0.203 0.00 0.00 +0.234 C ATOM 26 O LIG 1 2.322 1.442 0.179 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.719 -0.547 0.371 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 4.730 0.370 0.883 0.00 0.00 -0.269 N ATOM 29 H LIG 1 4.441 1.044 1.581 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 5.727 0.830 0.079 0.00 0.00 +0.401 C ATOM 31 O LIG 1 6.016 0.371 -1.013 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 6.318 1.883 0.687 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 7.420 2.580 0.054 0.00 0.00 +0.107 C ATOM 34 C LIG 1 6.984 3.237 -1.260 0.00 0.00 +0.055 C ATOM 35 C LIG 1 8.626 1.654 -0.139 0.00 0.00 +0.055 C ATOM 36 C LIG 1 7.806 3.686 1.050 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 3.161 -1.460 1.473 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 4.112 -2.575 1.843 0.00 0.00 -0.045 A ATOM 39 C LIG 1 5.095 -2.381 2.823 0.00 0.00 +0.004 A ATOM 40 C LIG 1 5.979 -3.410 3.150 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.892 -4.639 2.501 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.921 -4.841 1.522 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.035 -3.814 1.192 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 0.144 -0.182 -2.995 0.00 0.00 +0.086 C BRANCH 44 45 ATOM 45 C LIG 1 0.063 -1.654 -3.233 0.00 0.00 +0.038 A ATOM 46 N LIG 1 -0.994 -2.431 -2.820 0.00 0.00 -0.348 N ATOM 47 H LIG 1 -1.821 -2.119 -2.315 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 -0.716 -3.721 -3.169 0.00 0.00 +0.196 A ATOM 49 N LIG 1 0.426 -3.812 -3.811 0.00 0.00 -0.244 NA ATOM 50 C LIG 1 0.917 -2.535 -3.861 0.00 0.00 +0.133 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 19