REMARK Name = BDB050860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.731 3.157 -1.438 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.262 2.042 -0.543 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.729 2.086 0.330 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.560 2.357 -1.694 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.904 1.985 -2.813 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.484 1.227 -0.576 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.170 -0.284 -0.629 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -1.185 -0.866 0.413 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -0.835 -2.332 0.060 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.690 -3.332 0.828 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.487 -3.207 2.338 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.083 -1.800 2.780 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.675 -0.732 1.865 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.457 1.695 0.532 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.719 3.109 0.363 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.862 3.511 0.127 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.826 0.976 0.570 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.592 1.565 1.631 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.486 2.532 1.512 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.630 1.093 -0.736 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.007 -1.027 -0.389 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.042 0.473 -0.677 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.770 0.726 -1.999 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.791 2.207 -1.092 0.00 0.00 -0.303 N ATOM 25 H LIG 1 2.331 1.786 -1.839 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.899 1.691 0.171 0.00 0.00 +0.219 C ATOM 27 O LIG 1 1.130 1.943 1.089 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.002 0.721 0.326 0.00 0.00 +0.109 C ATOM 29 C LIG 1 2.800 -0.487 1.215 0.00 0.00 +0.151 C ATOM 30 C LIG 1 2.848 -0.664 -0.277 0.00 0.00 +0.057 C BRANCH 30 31 ATOM 31 C LIG 1 3.942 -1.404 -1.003 0.00 0.00 -0.042 A ATOM 32 C LIG 1 3.774 -2.775 -1.287 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.740 -3.507 -1.982 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.901 -2.881 -2.419 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.089 -1.525 -2.167 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.117 -0.797 -1.475 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 29 37 ATOM 37 S LIG 1 4.247 -0.815 2.250 0.00 0.00 -0.025 S ATOM 38 O LIG 1 3.871 -0.330 3.565 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 5.422 -0.282 1.588 0.00 0.00 -0.174 OA BRANCH 37 40 ATOM 40 C LIG 1 4.399 -2.600 2.343 0.00 0.00 +0.125 C ATOM 41 C LIG 1 3.084 -3.263 2.730 0.00 0.00 +0.031 C ATOM 42 C LIG 1 5.505 -2.979 3.326 0.00 0.00 +0.031 C ENDBRANCH 37 40 ENDBRANCH 29 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 1.078 3.975 -2.689 0.00 0.00 +0.087 C BRANCH 43 44 ATOM 44 C LIG 1 2.180 4.953 -2.438 0.00 0.00 +0.051 A ATOM 45 N LIG 1 1.934 6.015 -1.582 0.00 0.00 -0.252 NA ATOM 46 C LIG 1 3.014 6.758 -1.476 0.00 0.00 +0.156 A ATOM 47 S LIG 1 4.373 6.245 -2.385 0.00 0.00 -0.084 S ATOM 48 C LIG 1 3.453 4.925 -2.976 0.00 0.00 +0.070 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17