REMARK Name = BDB050953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.423 -0.147 0.280 0.00 0.00 -0.299 N ATOM 2 C LIG 1 2.690 -0.597 -0.142 0.00 0.00 +0.059 A ATOM 3 C LIG 1 3.558 0.455 -0.449 0.00 0.00 +0.041 A ATOM 4 C LIG 1 4.855 0.231 -0.885 0.00 0.00 +0.029 A ATOM 5 C LIG 1 5.292 -1.093 -1.002 0.00 0.00 +0.023 A ATOM 6 C LIG 1 4.415 -2.157 -0.717 0.00 0.00 +0.014 A ATOM 7 S LIG 1 2.760 2.019 -0.222 0.00 0.00 -0.027 S ATOM 8 C LIG 1 3.108 -1.913 -0.279 0.00 0.00 +0.028 A ATOM 9 C LIG 1 1.250 1.231 0.264 0.00 0.00 +0.292 A ATOM 10 O LIG 1 0.227 1.845 0.519 0.00 0.00 -0.259 OA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 6.654 -1.422 -1.487 0.00 0.00 +0.186 C ATOM 12 O LIG 1 6.813 -2.378 -2.241 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 7.827 -0.607 -1.080 0.00 0.00 +0.052 C ATOM 14 C LIG 1 7.933 0.032 0.096 0.00 0.00 +0.012 C BRANCH 14 15 ATOM 15 C LIG 1 9.112 0.814 0.497 0.00 0.00 -0.018 A ATOM 16 C LIG 1 10.418 0.436 0.163 0.00 0.00 +0.053 A ATOM 17 C LIG 1 11.502 1.201 0.592 0.00 0.00 +0.121 A ATOM 18 C LIG 1 11.317 2.342 1.364 0.00 0.00 +0.090 A ATOM 19 C LIG 1 10.020 2.707 1.710 0.00 0.00 +0.121 A ATOM 20 C LIG 1 8.924 1.954 1.290 0.00 0.00 +0.053 A BRANCH 19 21 ATOM 21 O LIG 1 9.769 3.811 2.471 0.00 0.00 -0.507 OA ATOM 22 H LIG 1 10.610 4.243 2.692 0.00 0.00 +0.292 HD ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 O LIG 1 12.749 0.784 0.228 0.00 0.00 -0.507 OA ATOM 24 H LIG 1 13.410 1.397 0.589 0.00 0.00 +0.292 HD ENDBRANCH 17 23 ENDBRANCH 14 15 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 25 ATOM 25 C LIG 1 0.318 -1.029 0.602 0.00 0.00 +0.167 C BRANCH 25 26 ATOM 26 C LIG 1 -0.564 -1.326 -0.614 0.00 0.00 +0.250 C BRANCH 26 27 ATOM 27 O LIG 1 -1.633 -2.203 -0.262 0.00 0.00 -0.490 OA BRANCH 27 31 ATOM 28 C LIG 1 -5.326 -0.810 1.122 0.00 0.00 -0.044 A ATOM 29 C LIG 1 -5.085 -2.160 0.848 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.834 -2.575 0.386 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -2.802 -1.655 0.188 0.00 0.00 +0.121 A ATOM 32 C LIG 1 -3.034 -0.308 0.466 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -4.287 0.110 0.930 0.00 0.00 +0.007 A BRANCH 28 34 ATOM 34 C LIG 1 -6.680 -0.346 1.613 0.00 0.00 +0.078 C BRANCH 34 35 ATOM 35 C LIG 1 -7.817 -0.420 0.575 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -7.419 0.291 -0.733 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -7.476 -0.199 -1.854 0.00 0.00 -0.248 OA BRANCH 36 38 ATOM 38 O LIG 1 -7.055 1.583 -0.474 0.00 0.00 -0.463 OA BRANCH 38 40 ATOM 39 C LIG 1 -6.168 3.685 -1.178 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -6.637 2.317 -1.631 0.00 0.00 +0.229 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 41 ATOM 41 O LIG 1 -8.204 -1.792 0.433 0.00 0.00 -0.365 OA BRANCH 41 42 ATOM 42 C LIG 1 -9.478 -1.983 -0.176 0.00 0.00 +0.157 C ATOM 43 C LIG 1 -10.573 -1.977 0.876 0.00 0.00 +0.034 C ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 34 35 ENDBRANCH 28 34 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 16