REMARK Name = BDB005372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.478 0.562 -1.175 0.00 0.00 +0.147 A ATOM 2 N LIG 1 0.739 0.733 0.001 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.563 0.647 -0.381 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.912 0.724 0.209 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.728 0.455 -1.016 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.937 0.336 -2.193 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.284 0.227 -3.357 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.577 0.428 -1.719 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.677 0.349 -2.219 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.152 0.468 -0.995 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.945 -0.408 -1.770 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.396 -1.527 -2.617 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.350 -0.289 -1.730 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.974 0.637 -0.899 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.196 1.457 -0.097 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.951 2.596 0.950 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.804 1.375 -0.140 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 3.689 1.718 -1.395 0.00 0.00 +0.225 A ATOM 19 C LIG 1 2.932 0.553 -1.276 0.00 0.00 +0.079 A ATOM 20 C LIG 1 3.612 -0.668 -1.313 0.00 0.00 +0.022 A ATOM 21 C LIG 1 5.006 -0.695 -1.408 0.00 0.00 -0.018 A ATOM 22 C LIG 1 5.665 0.528 -1.467 0.00 0.00 +0.118 A ATOM 23 N LIG 1 5.043 1.727 -1.473 0.00 0.00 -0.220 NA BRANCH 18 25 ATOM 24 C LIG 1 3.857 4.041 -1.663 0.00 0.00 +0.279 C ATOM 25 O LIG 1 3.017 2.927 -1.385 0.00 0.00 -0.479 OA ENDBRANCH 18 25 BRANCH 21 26 ATOM 26 C LIG 1 5.764 -1.994 -1.406 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 5.962 -2.579 -0.023 0.00 0.00 +0.309 C ATOM 28 O LIG 1 5.565 -2.090 1.023 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 6.647 -3.749 -0.048 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 6.909 -4.050 -0.940 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 1 19 BRANCH 4 31 ATOM 31 C LIG 1 -2.158 -0.288 1.313 0.00 0.00 -0.021 A ATOM 32 C LIG 1 -2.535 0.150 2.593 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -2.767 -0.767 3.622 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.626 -2.138 3.388 0.00 0.00 +0.052 A ATOM 35 C LIG 1 -2.252 -2.587 2.119 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -2.021 -1.670 1.090 0.00 0.00 +0.007 A BRANCH 34 37 ATOM 37 C LIG 1 -2.866 -3.077 4.444 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -3.058 -3.836 5.301 0.00 0.00 -0.191 NA ENDBRANCH 34 37 ENDBRANCH 4 31 BRANCH 2 39 ATOM 39 C LIG 1 1.199 0.892 1.376 0.00 0.00 +0.083 C ATOM 40 C LIG 1 1.891 -0.360 1.915 0.00 0.00 +0.030 C ATOM 41 C LIG 1 2.028 2.151 1.621 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 9