REMARK Name = BDB055272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.699 -1.786 0.588 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.651 -1.033 0.532 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.763 -1.841 0.596 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.651 -2.843 0.696 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.715 0.194 0.451 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.135 -1.327 0.521 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 -3.802 -1.927 -0.739 0.00 0.00 +0.060 C BRANCH 7 8 ATOM 8 C LIG 1 -5.103 -1.260 -1.119 0.00 0.00 -0.045 A ATOM 9 C LIG 1 -5.098 -0.034 -1.803 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -6.299 0.602 -2.165 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -7.531 -0.001 -1.825 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -8.731 0.633 -2.189 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -8.715 1.846 -2.880 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -7.502 2.440 -3.216 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -7.530 -1.223 -1.133 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -6.301 1.824 -2.859 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -6.329 -1.847 -0.788 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.932 -1.661 1.814 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -3.904 -3.090 2.024 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 -3.102 -3.234 2.569 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -3.445 -0.995 3.130 0.00 0.00 +0.145 C BRANCH 21 22 ATOM 22 O LIG 1 -2.219 -1.621 3.527 0.00 0.00 -0.389 OA ATOM 23 H LIG 1 -2.079 -1.399 4.464 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 -3.320 0.532 3.032 0.00 0.00 +0.037 C BRANCH 24 25 ATOM 25 C LIG 1 -2.996 1.314 4.327 0.00 0.00 -0.015 C ATOM 26 C LIG 1 -1.505 1.314 4.671 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -3.831 0.870 5.526 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 6 18 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 1.737 -0.868 0.129 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.794 0.001 0.645 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.062 -0.794 -1.211 0.00 0.00 +0.234 C ATOM 31 O LIG 1 1.673 -1.612 -2.043 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 2.932 0.430 -1.579 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 N LIG 1 3.557 0.163 -2.866 0.00 0.00 -0.270 N ATOM 34 H LIG 1 2.943 -0.097 -3.629 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 4.763 -0.468 -2.937 0.00 0.00 +0.401 C ATOM 36 O LIG 1 5.543 -0.596 -2.008 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 4.925 -0.932 -4.196 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 6.121 -1.657 -4.577 0.00 0.00 +0.107 C ATOM 39 C LIG 1 6.273 -2.954 -3.775 0.00 0.00 +0.055 C ATOM 40 C LIG 1 7.363 -0.765 -4.470 0.00 0.00 +0.055 C ATOM 41 C LIG 1 5.895 -2.019 -6.054 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 2.066 1.700 -1.647 0.00 0.00 +0.035 C BRANCH 42 43 ATOM 43 C LIG 1 2.618 2.916 -0.868 0.00 0.00 -0.009 C ATOM 44 C LIG 1 3.971 3.408 -1.410 0.00 0.00 +0.003 C ATOM 45 C LIG 1 4.743 4.283 -0.415 0.00 0.00 +0.000 C ATOM 46 C LIG 1 3.825 4.973 0.584 0.00 0.00 +0.000 C ATOM 47 C LIG 1 3.027 3.964 1.412 0.00 0.00 +0.000 C ATOM 48 C LIG 1 2.680 2.681 0.647 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 0.998 -2.352 1.998 0.00 0.00 +0.015 C ATOM 50 C LIG 1 2.204 -3.300 1.930 0.00 0.00 +0.010 C BRANCH 49 52 ATOM 51 C LIG 1 1.276 -1.763 4.479 0.00 0.00 +0.004 C ATOM 52 C LIG 1 1.217 -1.241 3.049 0.00 0.00 +0.002 C ENDBRANCH 49 52 ENDBRANCH 1 49 TORSDOF 19