REMARK Name = BDB062049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.530 -0.854 -0.600 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.978 0.356 -1.028 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.372 0.414 -1.385 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -1.160 -0.750 -1.366 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -0.590 -1.963 -0.962 0.00 0.00 +0.030 A ATOM 6 C LIG 1 0.754 -2.014 -0.588 0.00 0.00 +0.027 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.564 -0.666 -1.683 0.00 0.00 -0.189 N BRANCH 7 8 ATOM 8 S LIG 1 -3.607 -0.207 -0.410 0.00 0.00 +0.075 S ATOM 9 O LIG 1 -3.005 0.848 0.379 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -4.948 -0.054 -0.937 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.641 -1.659 0.631 0.00 0.00 +0.109 A ATOM 12 C LIG 1 -4.628 -2.629 0.436 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -4.668 -3.757 1.263 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -3.734 -3.907 2.291 0.00 0.00 +0.120 A ATOM 15 C LIG 1 -2.766 -2.917 2.492 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -2.723 -1.786 1.676 0.00 0.00 +0.032 A BRANCH 14 17 ATOM 17 O LIG 1 -3.657 -4.963 3.157 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 -4.678 -5.949 3.066 0.00 0.00 +0.277 C ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 -3.087 -1.625 -2.679 0.00 0.00 +0.251 C BRANCH 19 20 ATOM 20 C LIG 1 -4.255 -1.080 -3.466 0.00 0.00 +0.324 C ATOM 21 O LIG 1 -4.277 -0.065 -4.143 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -5.350 -1.867 -3.383 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 -6.037 -1.334 -3.840 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 7 19 ENDBRANCH 4 7 BRANCH 3 24 ATOM 24 O LIG 1 -0.941 1.571 -1.856 0.00 0.00 -0.490 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.728 2.699 -0.999 0.00 0.00 +0.229 C BRANCH 25 26 ATOM 26 C LIG 1 -1.794 3.741 -1.323 0.00 0.00 +0.046 C BRANCH 26 27 ATOM 27 C LIG 1 -1.662 4.965 -0.421 0.00 0.00 +0.038 C BRANCH 27 28 ATOM 28 C LIG 1 -2.699 6.012 -0.739 0.00 0.00 -0.047 A ATOM 29 C LIG 1 -3.953 5.981 -0.114 0.00 0.00 +0.003 A ATOM 30 C LIG 1 -4.919 6.941 -0.415 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.643 7.938 -1.349 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.402 7.973 -1.984 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.435 7.013 -1.682 0.00 0.00 +0.003 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 BRANCH 1 34 ATOM 34 N LIG 1 2.918 -0.979 -0.256 0.00 0.00 -0.192 N BRANCH 34 35 ATOM 35 S LIG 1 3.407 -0.025 1.075 0.00 0.00 +0.075 S ATOM 36 O LIG 1 3.711 1.302 0.575 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 2.471 -0.214 2.163 0.00 0.00 -0.150 OA BRANCH 35 41 ATOM 38 C LIG 1 7.330 -2.002 2.332 0.00 0.00 +0.120 A ATOM 39 C LIG 1 6.111 -2.667 2.501 0.00 0.00 +0.047 A ATOM 40 C LIG 1 4.910 -2.062 2.128 0.00 0.00 +0.032 A ATOM 41 C LIG 1 4.936 -0.784 1.567 0.00 0.00 +0.109 A ATOM 42 C LIG 1 6.145 -0.103 1.403 0.00 0.00 +0.032 A ATOM 43 C LIG 1 7.343 -0.717 1.784 0.00 0.00 +0.047 A BRANCH 38 45 ATOM 44 C LIG 1 9.687 -2.059 2.652 0.00 0.00 +0.277 C ATOM 45 O LIG 1 8.427 -2.714 2.735 0.00 0.00 -0.495 OA ENDBRANCH 38 45 ENDBRANCH 35 41 ENDBRANCH 34 35 BRANCH 34 46 ATOM 46 C LIG 1 3.854 -1.010 -1.414 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 4.684 -2.273 -1.366 0.00 0.00 +0.324 C ATOM 48 O LIG 1 4.355 -3.357 -0.910 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 5.900 -2.117 -1.930 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 6.332 -2.990 -1.806 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 1 34 TORSDOF 19