REMARK Name = BDB034075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.034 -0.983 -1.607 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.766 -1.532 -0.628 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.538 -1.309 0.336 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.314 -0.877 -2.783 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.172 -1.824 -0.891 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 C LIG 1 -2.635 -3.146 -0.238 0.00 0.00 +0.018 C ATOM 7 C LIG 1 -2.411 -3.206 1.280 0.00 0.00 +0.006 C ATOM 8 C LIG 1 -3.054 -4.453 1.896 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -3.113 -5.647 0.943 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.969 -5.628 -0.061 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.981 -4.364 -0.926 0.00 0.00 +0.006 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 -3.005 -0.625 -0.380 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -4.286 -0.560 -0.884 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -4.650 -1.396 -1.329 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.564 0.184 0.436 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.292 0.292 -0.260 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C LIG 1 -6.132 -0.614 0.660 0.00 0.00 +0.231 C ATOM 18 O LIG 1 -6.181 -1.837 0.546 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -6.889 0.025 1.601 0.00 0.00 -0.328 N ATOM 20 H LIG 1 -6.600 0.928 1.957 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 -7.359 -0.584 2.260 0.00 0.00 +0.145 HD ENDBRANCH 16 17 BRANCH 16 22 ATOM 22 C LIG 1 -6.195 0.950 -1.309 0.00 0.00 +0.032 C BRANCH 22 23 ATOM 23 C LIG 1 -5.473 1.962 -2.208 0.00 0.00 +0.003 C BRANCH 23 24 ATOM 24 C LIG 1 -5.061 3.236 -1.459 0.00 0.00 +0.015 C BRANCH 24 25 ATOM 25 C LIG 1 -4.416 4.282 -2.370 0.00 0.00 +0.077 C BRANCH 25 26 ATOM 26 N LIG 1 -3.155 3.808 -2.925 0.00 0.00 -0.330 NA ATOM 27 H LIG 1 -2.712 4.555 -3.457 0.00 0.00 +0.118 HD ATOM 28 H LIG 1 -2.514 3.573 -2.167 0.00 0.00 +0.118 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 13 16 ENDBRANCH 5 12 ENDBRANCH 2 5 BRANCH 1 29 ATOM 29 C LIG 1 1.388 -0.450 -1.111 0.00 0.00 +0.165 C BRANCH 29 31 ATOM 30 C LIG 1 3.115 -1.603 -2.440 0.00 0.00 +0.213 C ATOM 31 N LIG 1 2.304 -0.502 -2.255 0.00 0.00 -0.304 N ATOM 32 H LIG 1 1.948 -0.075 -3.105 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 3.267 -2.478 -1.596 0.00 0.00 -0.276 OA BRANCH 30 35 ATOM 34 C LIG 1 4.716 -2.801 -3.975 0.00 0.00 +0.013 C ATOM 35 C LIG 1 3.800 -1.604 -3.792 0.00 0.00 +0.092 C ENDBRANCH 30 35 ENDBRANCH 29 31 BRANCH 29 36 ATOM 36 C LIG 1 1.179 0.979 -0.604 0.00 0.00 +0.094 C BRANCH 36 37 ATOM 37 C LIG 1 2.358 1.451 0.188 0.00 0.00 +0.082 A ATOM 38 S LIG 1 3.582 2.403 -0.548 0.00 0.00 -0.072 S ATOM 39 C LIG 1 4.440 2.453 0.944 0.00 0.00 +0.039 A ATOM 40 C LIG 1 3.719 1.745 1.905 0.00 0.00 +0.078 A ATOM 41 C LIG 1 4.242 1.654 3.208 0.00 0.00 +0.029 A ATOM 42 C LIG 1 5.462 2.270 3.516 0.00 0.00 +0.006 A ATOM 43 C LIG 1 6.179 2.982 2.547 0.00 0.00 -0.044 A ATOM 44 C LIG 1 5.665 3.075 1.241 0.00 0.00 +0.021 A ATOM 45 N LIG 1 2.530 1.186 1.464 0.00 0.00 -0.244 NA BRANCH 43 46 ATOM 46 C LIG 1 7.506 3.649 2.874 0.00 0.00 +0.013 C ATOM 47 C LIG 1 8.572 2.619 3.251 0.00 0.00 +0.012 C ATOM 48 C LIG 1 7.355 4.707 3.970 0.00 0.00 +0.012 C ENDBRANCH 43 46 ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 29 TORSDOF 16