REMARK Name = BDB043878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.863 -1.596 -1.152 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.890 -1.834 -2.138 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.324 -1.268 -0.539 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.424 -1.061 0.670 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.140 -1.641 -0.431 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 3.212 -0.833 -1.206 0.00 0.00 +0.139 C BRANCH 6 7 ATOM 7 O LIG 1 3.479 -1.488 -2.460 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 4.127 -0.926 -2.933 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 2.758 0.614 -1.482 0.00 0.00 +0.073 C BRANCH 9 11 ATOM 10 C LIG 1 4.557 1.831 -2.760 0.00 0.00 +0.017 C ATOM 11 C LIG 1 3.927 1.566 -1.602 0.00 0.00 +0.010 C BRANCH 11 12 ATOM 12 C LIG 1 4.332 2.210 -0.314 0.00 0.00 +0.240 C ATOM 13 N LIG 1 4.741 3.516 -0.427 0.00 0.00 -0.311 N ATOM 14 H LIG 1 4.674 3.973 -1.325 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.177 1.631 0.757 0.00 0.00 -0.271 OA BRANCH 13 16 ATOM 16 C LIG 1 4.980 4.354 0.734 0.00 0.00 +0.107 C BRANCH 16 17 ATOM 17 C LIG 1 6.467 4.636 0.990 0.00 0.00 -0.000 C ATOM 18 C LIG 1 7.253 3.360 1.298 0.00 0.00 +0.009 C ATOM 19 C LIG 1 7.112 5.397 -0.166 0.00 0.00 +0.009 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 2.519 -3.119 -0.206 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 3.846 -3.372 0.540 0.00 0.00 -0.009 C ATOM 22 C LIG 1 4.098 -4.888 0.647 0.00 0.00 +0.003 C ATOM 23 C LIG 1 5.385 -5.206 1.409 0.00 0.00 +0.000 C ATOM 24 C LIG 1 5.399 -4.548 2.784 0.00 0.00 +0.000 C ATOM 25 C LIG 1 5.159 -3.045 2.691 0.00 0.00 +0.000 C ATOM 26 C LIG 1 3.873 -2.718 1.932 0.00 0.00 +0.003 C ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 1 5 BRANCH 3 27 ATOM 27 C LIG 1 -1.544 -1.204 -1.478 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 N LIG 1 -2.549 -0.397 -0.796 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -2.752 -0.684 0.161 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -2.610 0.967 -0.987 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -2.054 1.529 -1.928 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.418 1.746 0.077 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 -3.946 0.862 1.125 0.00 0.00 -0.269 N ATOM 34 H LIG 1 -3.557 0.913 2.058 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 -5.107 0.150 1.050 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -5.534 -0.458 2.019 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -5.657 0.176 -0.184 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.848 -0.597 -0.479 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -7.125 -0.339 -1.968 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -6.602 -2.097 -0.284 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -8.047 -0.101 0.335 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -2.487 2.822 0.665 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -3.213 3.835 1.518 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -3.160 3.775 2.916 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -3.847 4.713 3.691 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -4.588 5.723 3.075 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -4.649 5.791 1.686 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -3.964 4.854 0.909 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 49 ATOM 49 C LIG 1 -2.080 -2.612 -1.762 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 C LIG 1 -3.164 -2.586 -2.845 0.00 0.00 +0.002 C BRANCH 50 51 ATOM 51 C LIG 1 -3.739 -3.977 -3.105 0.00 0.00 -0.003 C ATOM 52 C LIG 1 -4.798 -3.943 -4.193 0.00 0.00 +0.004 C ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 27 49 ENDBRANCH 3 27 TORSDOF 21