REMARK Name = BDB054789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.756 -1.526 0.987 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.500 -2.930 0.932 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.174 -3.082 0.018 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 2.148 -1.234 0.400 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 3.329 -1.673 1.304 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 4.596 -0.989 0.774 0.00 0.00 +0.216 C ATOM 7 N LIG 1 4.690 0.344 1.127 0.00 0.00 -0.314 N ATOM 8 H LIG 1 3.992 0.748 1.738 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 5.427 -1.536 0.058 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 5.795 1.183 0.696 0.00 0.00 +0.119 C BRANCH 10 11 ATOM 11 C LIG 1 5.493 2.025 -0.563 0.00 0.00 +0.057 C ATOM 12 C LIG 1 5.148 1.154 -1.783 0.00 0.00 +0.022 C ATOM 13 C LIG 1 4.311 2.975 -0.293 0.00 0.00 +0.022 C BRANCH 11 14 ATOM 14 C LIG 1 6.745 2.860 -0.871 0.00 0.00 +0.218 C ATOM 15 O LIG 1 6.786 4.084 -0.791 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 7.872 2.174 -1.217 0.00 0.00 -0.329 N ATOM 17 H LIG 1 7.876 1.188 -1.444 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 8.683 2.722 -1.475 0.00 0.00 +0.145 HD ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 20 ATOM 19 C LIG 1 3.593 -4.026 0.218 0.00 0.00 +0.008 C ATOM 20 C LIG 1 3.489 -3.204 1.505 0.00 0.00 -0.005 C ATOM 21 C LIG 1 4.664 -3.533 2.436 0.00 0.00 +0.008 C ENDBRANCH 5 20 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 -0.371 -0.799 0.205 0.00 0.00 +0.094 C BRANCH 22 23 ATOM 23 N LIG 1 -0.519 -1.401 -1.142 0.00 0.00 -0.324 NA ATOM 24 H LIG 1 -1.452 -1.135 -1.479 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 0.140 -0.958 -1.783 0.00 0.00 +0.119 HD ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 -1.731 -0.901 0.965 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 N LIG 1 -2.874 -0.360 0.180 0.00 0.00 -0.286 NA ATOM 28 C LIG 1 -4.210 -0.818 0.645 0.00 0.00 +0.033 C ATOM 29 C LIG 1 -4.340 -2.356 0.519 0.00 0.00 +0.029 C ATOM 30 C LIG 1 -4.537 -0.424 2.102 0.00 0.00 +0.029 C ATOM 31 C LIG 1 -5.279 -0.220 -0.314 0.00 0.00 +0.135 C ATOM 32 N LIG 1 -5.212 1.228 -0.458 0.00 0.00 -0.266 N ATOM 33 C LIG 1 -3.951 1.818 -0.589 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -3.734 2.873 -1.191 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 -2.795 1.122 0.134 0.00 0.00 +0.181 C BRANCH 32 36 ATOM 36 C LIG 1 -6.385 1.950 -0.859 0.00 0.00 +0.072 A ATOM 37 C LIG 1 -6.544 3.308 -0.530 0.00 0.00 +0.145 A ATOM 38 F LIG 1 -5.647 3.936 0.246 0.00 0.00 -0.204 F ATOM 39 C LIG 1 -7.680 4.023 -0.908 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -8.695 3.388 -1.618 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -8.572 2.036 -1.934 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -7.431 1.321 -1.551 0.00 0.00 +0.026 A ENDBRANCH 32 36 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 13