REMARK Name = BDB001559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.194 -2.349 1.992 0.00 0.00 -0.315 NA ATOM 2 H LIG 1 -0.648 -3.265 2.028 0.00 0.00 +0.122 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.752 -2.255 3.106 0.00 0.00 +0.082 C BRANCH 3 4 ATOM 4 C LIG 1 1.659 -1.019 3.066 0.00 0.00 +0.032 C BRANCH 4 5 ATOM 5 C LIG 1 2.419 -0.887 1.744 0.00 0.00 +0.111 C BRANCH 5 6 ATOM 6 N LIG 1 3.207 0.359 1.684 0.00 0.00 -0.172 NA BRANCH 6 8 ATOM 7 O LIG 1 1.163 1.848 1.567 0.00 0.00 -0.153 OA ATOM 8 S LIG 1 2.515 1.759 1.053 0.00 0.00 +0.061 S ATOM 9 O LIG 1 3.441 2.863 1.188 0.00 0.00 -0.153 OA BRANCH 8 10 ATOM 10 C LIG 1 2.394 1.408 -0.688 0.00 0.00 +0.105 A ATOM 11 C LIG 1 1.199 1.675 -1.363 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.101 1.397 -2.726 0.00 0.00 +0.002 A ATOM 13 C LIG 1 2.190 0.849 -3.407 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.381 0.585 -2.729 0.00 0.00 +0.002 A ATOM 15 C LIG 1 3.489 0.866 -1.367 0.00 0.00 +0.028 A ENDBRANCH 8 10 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 4.404 0.466 2.527 0.00 0.00 +0.144 C BRANCH 16 17 ATOM 17 C LIG 1 5.684 0.280 1.747 0.00 0.00 -0.032 A ATOM 18 C LIG 1 6.145 -1.005 1.427 0.00 0.00 +0.005 A ATOM 19 C LIG 1 7.316 -1.175 0.685 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.036 -0.063 0.253 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.586 1.219 0.560 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.416 1.390 1.302 0.00 0.00 +0.005 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -1.244 -1.321 2.063 0.00 0.00 +0.098 C BRANCH 23 24 ATOM 24 C LIG 1 -2.073 -1.299 0.767 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 -3.089 -0.239 0.843 0.00 0.00 -0.171 NA BRANCH 25 26 ATOM 26 S LIG 1 -4.694 -0.617 1.135 0.00 0.00 +0.061 S ATOM 27 O LIG 1 -5.388 0.598 1.513 0.00 0.00 -0.153 OA ATOM 28 O LIG 1 -4.721 -1.781 1.998 0.00 0.00 -0.153 OA BRANCH 26 29 ATOM 29 C LIG 1 -5.320 -1.136 -0.449 0.00 0.00 +0.105 A ATOM 30 C LIG 1 -5.100 -2.447 -0.883 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -5.619 -2.866 -2.109 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -6.371 -1.984 -2.886 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.616 -0.686 -2.436 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.102 -0.263 -1.210 0.00 0.00 +0.028 A ENDBRANCH 26 29 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 -2.695 1.105 0.399 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 C LIG 1 -3.125 1.497 -0.994 0.00 0.00 -0.032 A ATOM 37 C LIG 1 -3.928 2.632 -1.184 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -4.319 3.023 -2.466 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.910 2.284 -3.575 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -3.109 1.158 -3.402 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.715 0.769 -2.120 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 15