REMARK Name = BDB063797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.462 -0.132 1.275 0.00 0.00 +0.058 A ATOM 2 C LIG 1 0.696 -0.657 -0.013 0.00 0.00 -0.023 A ATOM 3 C LIG 1 1.902 -1.507 -0.342 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.256 -0.419 -1.046 0.00 0.00 -0.023 A ATOM 5 C LIG 1 0.042 -0.947 -2.437 0.00 0.00 +0.046 C ATOM 6 C LIG 1 -1.443 0.306 -0.775 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.678 0.828 0.518 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -2.886 1.671 0.860 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.724 0.591 1.549 0.00 0.00 -0.023 A ATOM 10 C LIG 1 -1.016 1.098 2.950 0.00 0.00 +0.046 C ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.394 -0.318 2.354 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 2.518 0.905 2.696 0.00 0.00 +0.075 S ATOM 13 O LIG 1 1.908 2.202 2.482 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 3.147 0.589 3.963 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 5.755 0.478 -0.508 0.00 0.00 +0.120 A ATOM 16 C LIG 1 4.666 1.326 -0.720 0.00 0.00 +0.047 A ATOM 17 C LIG 1 3.673 1.452 0.257 0.00 0.00 +0.032 A ATOM 18 C LIG 1 3.765 0.714 1.441 0.00 0.00 +0.109 A ATOM 19 C LIG 1 4.864 -0.115 1.675 0.00 0.00 +0.032 A ATOM 20 C LIG 1 5.849 -0.235 0.692 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 6.762 0.991 -2.600 0.00 0.00 +0.277 C ATOM 22 O LIG 1 6.786 0.261 -1.380 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 1.609 -1.645 2.962 0.00 0.00 +0.251 C BRANCH 23 24 ATOM 24 C LIG 1 0.481 -2.632 2.768 0.00 0.00 +0.324 C ATOM 25 O LIG 1 -0.688 -2.491 3.095 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 0.879 -3.771 2.162 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 0.055 -4.296 2.074 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 6 28 ATOM 28 N LIG 1 -2.411 0.439 -1.837 0.00 0.00 -0.192 N BRANCH 28 29 ATOM 29 S LIG 1 -3.493 -0.843 -2.127 0.00 0.00 +0.077 S ATOM 30 O LIG 1 -2.787 -2.106 -2.051 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 -4.277 -0.512 -3.300 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 -4.593 -0.809 -0.750 0.00 0.00 +0.127 A ATOM 33 C LIG 1 -5.797 -0.138 -0.850 0.00 0.00 +0.139 A ATOM 34 N LIG 1 -6.694 -0.077 0.163 0.00 0.00 -0.261 NA ATOM 35 C LIG 1 -6.383 -0.747 1.298 0.00 0.00 +0.111 A ATOM 36 C LIG 1 -5.215 -1.474 1.469 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -4.303 -1.513 0.419 0.00 0.00 +0.032 A ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -2.770 1.783 -2.341 0.00 0.00 +0.251 C BRANCH 38 39 ATOM 39 C LIG 1 -2.764 1.918 -3.846 0.00 0.00 +0.324 C ATOM 40 O LIG 1 -3.446 2.710 -4.481 0.00 0.00 -0.249 OA BRANCH 39 41 ATOM 41 O LIG 1 -1.871 1.138 -4.484 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 -2.039 1.310 -5.434 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 6 28 TORSDOF 13