REMARK Name = BDB061560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.801 0.459 -0.116 0.00 0.00 +0.095 A ATOM 2 C LIG 1 0.854 1.722 -0.688 0.00 0.00 +0.118 A ATOM 3 C LIG 1 -0.352 2.267 -1.118 0.00 0.00 +0.145 A ATOM 4 N LIG 1 -1.507 1.590 -0.975 0.00 0.00 -0.205 NA ATOM 5 C LIG 1 -1.474 0.371 -0.423 0.00 0.00 +0.191 A ATOM 6 N LIG 1 -0.358 -0.227 0.005 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.338 -2.308 0.391 0.00 0.00 +0.166 A ATOM 8 C LIG 1 4.186 -1.720 1.341 0.00 0.00 +0.204 A ATOM 9 C LIG 1 3.926 -0.440 1.857 0.00 0.00 +0.166 A ATOM 10 C LIG 1 2.816 0.266 1.383 0.00 0.00 +0.059 A ATOM 11 C LIG 1 1.972 -0.280 0.396 0.00 0.00 +0.009 A ATOM 12 C LIG 1 2.246 -1.577 -0.081 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 2.688 -4.296 -0.752 0.00 0.00 +0.277 C ATOM 14 O LIG 1 3.671 -3.570 -0.027 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 5.247 -2.445 1.837 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 6.415 -2.189 1.058 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 4.800 0.019 2.807 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 4.601 1.332 3.313 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 2.083 2.427 -0.855 0.00 0.00 +0.105 C ATOM 20 N LIG 1 3.073 3.012 -1.012 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 N LIG 1 -0.373 3.568 -1.686 0.00 0.00 -0.298 N ATOM 22 H LIG 1 0.354 3.677 -2.389 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 -1.473 4.412 -1.959 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -2.698 4.322 -1.287 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -3.738 5.222 -1.552 0.00 0.00 +0.022 A ATOM 26 C LIG 1 -3.553 6.241 -2.479 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -4.827 7.351 -2.803 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -2.334 6.374 -3.135 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -1.300 5.471 -2.867 0.00 0.00 +0.025 A ENDBRANCH 21 23 ENDBRANCH 3 21 BRANCH 5 30 ATOM 30 S LIG 1 -3.022 -0.476 -0.284 0.00 0.00 -0.081 S BRANCH 30 31 ATOM 31 C LIG 1 -2.531 -1.862 0.786 0.00 0.00 +0.112 C BRANCH 31 32 ATOM 32 C LIG 1 -3.710 -2.744 1.118 0.00 0.00 -0.037 A ATOM 33 C LIG 1 -4.511 -2.471 2.238 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -5.608 -3.281 2.537 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.918 -4.367 1.720 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.136 -4.642 0.601 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.038 -3.834 0.298 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10