REMARK Name = BDB036531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.369 0.905 -1.323 0.00 0.00 +0.078 A ATOM 2 C LIG 1 1.706 2.158 -1.208 0.00 0.00 +0.142 A ATOM 3 C LIG 1 0.303 2.248 -1.224 0.00 0.00 +0.062 A ATOM 4 C LIG 1 -0.441 1.062 -1.363 0.00 0.00 +0.068 A ATOM 5 C LIG 1 0.234 -0.137 -1.484 0.00 0.00 +0.171 A ATOM 6 O LIG 1 -0.664 -1.147 -1.619 0.00 0.00 -0.353 OA ATOM 7 N LIG 1 -1.947 -0.632 -1.578 0.00 0.00 -0.061 NA ATOM 8 C LIG 1 -1.810 0.688 -1.426 0.00 0.00 +0.188 A ATOM 9 C LIG 1 1.620 -0.270 -1.472 0.00 0.00 +0.076 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 3.789 0.902 -1.265 0.00 0.00 -0.297 N ATOM 11 H LIG 1 4.135 1.859 -1.368 0.00 0.00 +0.154 HD BRANCH 10 16 ATOM 12 C LIG 1 5.814 -1.858 -0.234 0.00 0.00 +0.090 A ATOM 13 N LIG 1 6.719 -0.998 -0.722 0.00 0.00 -0.175 NA ATOM 14 N LIG 1 5.984 0.058 -1.106 0.00 0.00 -0.264 N ATOM 15 H LIG 1 6.464 0.854 -1.506 0.00 0.00 +0.190 HD ATOM 16 C LIG 1 4.634 -0.097 -0.922 0.00 0.00 +0.119 A ATOM 17 C LIG 1 4.498 -1.339 -0.347 0.00 0.00 +0.070 A BRANCH 12 18 ATOM 18 C LIG 1 6.225 -3.183 0.333 0.00 0.00 +0.216 C BRANCH 18 20 ATOM 19 C LIG 1 5.643 -2.904 2.626 0.00 0.00 +0.194 C ATOM 20 O LIG 1 6.686 -3.129 1.691 0.00 0.00 -0.377 OA ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 10 16 ENDBRANCH 1 10 BRANCH 2 21 ATOM 21 O LIG 1 2.551 3.243 -1.091 0.00 0.00 -0.493 OA ATOM 22 C LIG 1 1.952 4.523 -0.932 0.00 0.00 +0.277 C ENDBRANCH 2 21 BRANCH 8 23 ATOM 23 N LIG 1 -2.867 1.583 -1.328 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -2.696 2.531 -1.013 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -4.470 1.125 -1.154 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -4.834 0.396 -2.350 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -5.181 2.338 -0.793 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.485 0.079 0.273 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -5.117 -1.167 0.260 0.00 0.00 +0.150 A ATOM 30 C LIG 1 -5.098 -1.975 1.405 0.00 0.00 +0.048 A ATOM 31 C LIG 1 -4.425 -1.558 2.551 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.800 -0.314 2.573 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -3.856 0.517 1.448 0.00 0.00 +0.150 A BRANCH 29 34 ATOM 34 O LIG 1 -5.867 -1.584 -0.804 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -5.222 -2.646 -1.511 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -3.235 1.741 1.502 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -3.951 2.635 2.361 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 8 23 TORSDOF 10