REMARK Name = BDB044202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.525 -1.696 -1.519 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.073 -0.369 -0.079 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.666 -0.793 -1.325 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.805 -0.127 -2.077 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.664 -0.846 0.978 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.073 0.801 -0.091 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 2.771 3.062 0.855 0.00 0.00 +0.401 C ATOM 8 N LIG 1 2.625 1.716 0.950 0.00 0.00 -0.270 N ATOM 9 H LIG 1 1.982 1.374 1.653 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 3.406 3.639 -0.013 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 2.094 3.653 1.868 0.00 0.00 -0.451 OA BRANCH 11 13 ATOM 12 C LIG 1 1.287 5.599 2.994 0.00 0.00 +0.048 C ATOM 13 C LIG 1 2.122 5.085 1.836 0.00 0.00 +0.230 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 4.497 0.307 0.181 0.00 0.00 +0.067 C BRANCH 14 15 ATOM 15 C LIG 1 5.048 -0.544 -0.936 0.00 0.00 -0.045 A ATOM 16 C LIG 1 5.505 0.043 -2.121 0.00 0.00 +0.007 A ATOM 17 C LIG 1 5.980 -0.756 -3.163 0.00 0.00 +0.046 A ATOM 18 C LIG 1 6.009 -2.149 -3.041 0.00 0.00 +0.120 A ATOM 19 C LIG 1 5.560 -2.737 -1.858 0.00 0.00 +0.046 A ATOM 20 C LIG 1 5.085 -1.939 -0.813 0.00 0.00 +0.007 A BRANCH 18 21 ATOM 21 O LIG 1 6.489 -2.812 -4.137 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 6.598 -4.225 -4.033 0.00 0.00 +0.277 C ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.784 -0.970 -1.103 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -1.661 -1.623 -0.281 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -1.336 -2.481 0.173 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.997 0.173 -1.519 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.908 -1.066 0.267 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 -2.728 0.263 1.033 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -1.570 0.304 2.068 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -1.468 1.706 2.714 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -1.870 1.751 4.189 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -3.076 0.869 4.478 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -2.837 -0.592 4.094 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -1.657 -0.787 3.143 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.085 -1.139 -0.760 0.00 0.00 +0.163 C BRANCH 35 36 ATOM 36 O LIG 1 -5.175 -1.829 -0.085 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -5.785 -2.147 -0.774 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -4.724 0.137 -1.363 0.00 0.00 +0.145 C BRANCH 38 39 ATOM 39 O LIG 1 -5.308 0.932 -0.330 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -5.727 0.305 0.291 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 -3.807 0.982 -2.251 0.00 0.00 +0.037 C BRANCH 41 42 ATOM 42 C LIG 1 -4.552 1.912 -3.238 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -5.385 2.993 -2.541 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -3.533 2.584 -4.164 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 0.766 -3.176 -1.213 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 0.733 -3.618 0.205 0.00 0.00 +0.061 A ATOM 47 N LIG 1 -0.474 -3.893 0.812 0.00 0.00 -0.241 NA ATOM 48 C LIG 1 -0.171 -4.286 2.031 0.00 0.00 +0.196 A ATOM 49 N LIG 1 1.178 -4.267 2.242 0.00 0.00 -0.351 N ATOM 50 H LIG 1 1.649 -4.522 3.100 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 1.772 -3.897 1.067 0.00 0.00 +0.107 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 20