REMARK Name = BDB049477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.324 1.062 1.663 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -1.017 0.714 0.964 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -0.811 0.212 -0.472 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -0.499 -1.288 -0.527 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.359 -1.820 0.627 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.891 -3.229 0.315 0.00 0.00 +0.025 C ATOM 7 C LIG 1 2.309 -3.229 0.880 0.00 0.00 +0.034 C ATOM 8 C LIG 1 2.764 -1.790 0.663 0.00 0.00 +0.162 C ATOM 9 N LIG 1 1.545 -1.018 0.866 0.00 0.00 -0.285 N ATOM 10 C LIG 1 1.614 0.308 1.213 0.00 0.00 +0.237 C ATOM 11 O LIG 1 2.711 0.879 1.231 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 0.785 3.289 2.664 0.00 0.00 +0.231 C ATOM 13 N LIG 1 0.635 2.495 1.545 0.00 0.00 -0.302 N ATOM 14 H LIG 1 1.222 2.746 0.757 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 0.619 2.859 3.806 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 1.222 4.758 2.414 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 2.647 4.945 2.768 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 2.780 4.545 3.701 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 3.592 4.323 1.854 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 1.017 6.835 0.944 0.00 0.00 +0.006 C ATOM 21 C LIG 1 0.796 5.332 1.051 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 3.352 -1.595 -0.754 0.00 0.00 +0.234 C ATOM 23 N LIG 1 4.636 -2.089 -0.885 0.00 0.00 -0.303 N ATOM 24 H LIG 1 5.180 -2.199 -0.041 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 2.716 -1.114 -1.689 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 5.413 -1.845 -2.092 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 6.213 -0.562 -1.874 0.00 0.00 -0.023 A ATOM 28 C LIG 1 7.375 -0.542 -1.081 0.00 0.00 +0.006 A ATOM 29 C LIG 1 8.068 0.649 -0.865 0.00 0.00 +0.000 A ATOM 30 C LIG 1 7.608 1.837 -1.431 0.00 0.00 +0.000 A ATOM 31 C LIG 1 6.452 1.837 -2.208 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.753 0.646 -2.422 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 6.265 -3.054 -2.493 0.00 0.00 -0.023 A ATOM 34 C LIG 1 7.197 -2.933 -3.542 0.00 0.00 +0.006 A ATOM 35 C LIG 1 7.970 -4.023 -3.950 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.819 -5.257 -3.326 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.886 -5.406 -2.304 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.109 -4.318 -1.897 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -2.027 1.876 1.019 0.00 0.00 +0.110 C BRANCH 39 40 ATOM 40 N LIG 1 -3.374 1.444 0.702 0.00 0.00 -0.314 N ATOM 41 H LIG 1 -3.545 0.714 0.015 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -4.476 2.241 0.946 0.00 0.00 +0.227 C ATOM 43 O LIG 1 -4.425 3.293 1.574 0.00 0.00 -0.274 OA BRANCH 42 44 ATOM 44 C LIG 1 -5.771 1.717 0.301 0.00 0.00 +0.181 C BRANCH 44 45 ATOM 45 N LIG 1 -5.695 0.246 0.090 0.00 0.00 -0.283 NA BRANCH 45 46 ATOM 46 C LIG 1 -6.594 -0.180 -1.009 0.00 0.00 +0.140 C BRANCH 46 47 ATOM 47 C LIG 1 -8.079 0.109 -0.853 0.00 0.00 +0.055 A ATOM 48 N LIG 1 -8.498 1.379 -1.093 0.00 0.00 -0.259 NA ATOM 49 C LIG 1 -9.817 1.638 -0.949 0.00 0.00 +0.111 A ATOM 50 C LIG 1 -10.752 0.691 -0.567 0.00 0.00 +0.020 A ATOM 51 C LIG 1 -10.312 -0.604 -0.327 0.00 0.00 +0.003 A ATOM 52 C LIG 1 -8.961 -0.904 -0.474 0.00 0.00 +0.024 A ENDBRANCH 46 47 ENDBRANCH 45 46 BRANCH 45 53 ATOM 53 C LIG 1 -5.980 -0.470 1.354 0.00 0.00 +0.140 C BRANCH 53 54 ATOM 54 C LIG 1 -5.522 -1.920 1.330 0.00 0.00 +0.055 A ATOM 55 N LIG 1 -6.442 -2.872 1.028 0.00 0.00 -0.259 NA ATOM 56 C LIG 1 -6.017 -4.154 0.987 0.00 0.00 +0.111 A ATOM 57 C LIG 1 -4.709 -4.541 1.225 0.00 0.00 +0.020 A ATOM 58 C LIG 1 -3.776 -3.557 1.527 0.00 0.00 +0.003 A ATOM 59 C LIG 1 -4.184 -2.228 1.579 0.00 0.00 +0.024 A ENDBRANCH 53 54 ENDBRANCH 45 53 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 16