REMARK Name = BDB052874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.659 -3.468 0.411 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -1.212 -4.839 -0.077 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -2.239 -5.946 0.234 0.00 0.00 +0.072 C ATOM 4 N LIG 1 -2.645 -5.798 1.653 0.00 0.00 -0.304 NA ATOM 5 H LIG 1 -3.267 -6.585 1.853 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -3.507 -4.578 1.713 0.00 0.00 +0.103 C ATOM 7 C LIG 1 -4.851 -4.893 0.984 0.00 0.00 +0.104 C ATOM 8 N LIG 1 -4.759 -5.965 -0.034 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 -5.528 -5.877 -0.697 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.466 -5.899 -0.737 0.00 0.00 +0.100 C ATOM 11 C LIG 1 -2.792 -3.351 1.148 0.00 0.00 +0.036 C ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 1.113 -0.286 -0.403 0.00 0.00 +0.121 A ATOM 13 C LIG 1 0.766 -0.604 0.909 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -0.146 -1.636 1.165 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -0.727 -2.361 0.115 0.00 0.00 -0.021 A ATOM 16 C LIG 1 -0.352 -2.055 -1.197 0.00 0.00 +0.012 A ATOM 17 C LIG 1 0.556 -1.022 -1.451 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 1.968 0.706 -0.792 0.00 0.00 -0.492 OA BRANCH 18 19 ATOM 19 C LIG 1 2.502 1.542 0.234 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 3.388 2.605 -0.406 0.00 0.00 +0.069 C BRANCH 20 21 ATOM 21 C LIG 1 4.578 1.992 -1.140 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 O LIG 1 5.403 3.019 -1.697 0.00 0.00 -0.375 OA BRANCH 22 23 ATOM 23 C LIG 1 6.407 3.496 -0.792 0.00 0.00 +0.198 C BRANCH 23 25 ATOM 24 C LIG 1 8.352 2.406 0.438 0.00 0.00 +0.125 A ATOM 25 C LIG 1 7.619 2.588 -0.750 0.00 0.00 +0.020 A ATOM 26 C LIG 1 8.057 1.959 -1.929 0.00 0.00 +0.009 A ATOM 27 C LIG 1 9.183 1.138 -1.925 0.00 0.00 +0.001 A ATOM 28 C LIG 1 9.892 0.946 -0.744 0.00 0.00 +0.004 A ATOM 29 C LIG 1 9.481 1.579 0.432 0.00 0.00 +0.046 A BRANCH 24 31 ATOM 30 C LIG 1 8.620 2.936 2.750 0.00 0.00 +0.277 C ATOM 31 O LIG 1 7.886 3.075 1.540 0.00 0.00 -0.495 OA ENDBRANCH 24 31 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 11 32 ATOM 32 C LIG 1 -3.305 -2.048 1.678 0.00 0.00 +0.245 C ATOM 33 N LIG 1 -3.817 -1.107 0.779 0.00 0.00 -0.290 N ATOM 34 O LIG 1 -3.285 -1.877 2.898 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.059 -1.369 -0.628 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -5.349 -1.992 -1.097 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -5.023 -0.590 -1.493 0.00 0.00 +0.024 C ENDBRANCH 33 35 BRANCH 33 38 ATOM 38 C LIG 1 -4.265 0.178 1.342 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 C LIG 1 -3.710 1.432 0.680 0.00 0.00 -0.024 A ATOM 40 C LIG 1 -4.436 2.651 0.679 0.00 0.00 -0.004 A ATOM 41 C LIG 1 -5.801 2.727 1.321 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -3.895 3.790 0.039 0.00 0.00 +0.123 A ATOM 43 C LIG 1 -2.625 3.726 -0.543 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -1.891 2.544 -0.498 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -2.427 1.415 0.112 0.00 0.00 +0.005 A BRANCH 42 46 ATOM 46 O LIG 1 -4.686 4.911 0.032 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -4.167 6.083 -0.583 0.00 0.00 +0.277 C ENDBRANCH 42 46 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 11 32 TORSDOF 14