REMARK Name = BDB054776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.690 1.308 0.833 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.296 2.211 1.770 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -1.024 1.909 2.653 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -1.280 1.612 -0.557 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -2.824 1.492 -0.602 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -3.235 0.040 -0.339 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -4.507 -0.104 0.175 0.00 0.00 -0.314 N ATOM 8 H LIG 1 -4.898 0.714 0.631 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -2.500 -0.913 -0.585 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.968 -1.391 0.671 0.00 0.00 +0.119 C BRANCH 10 11 ATOM 11 C LIG 1 -6.501 -1.572 0.661 0.00 0.00 +0.057 C ATOM 12 C LIG 1 -6.817 -2.977 1.217 0.00 0.00 +0.022 C ATOM 13 C LIG 1 -7.066 -1.494 -0.766 0.00 0.00 +0.022 C BRANCH 11 14 ATOM 14 C LIG 1 -7.155 -0.529 1.579 0.00 0.00 +0.218 C ATOM 15 O LIG 1 -7.613 -0.783 2.689 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -7.157 0.768 1.147 0.00 0.00 -0.329 N ATOM 17 H LIG 1 -7.188 0.972 0.157 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -7.690 1.397 1.738 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 -4.903 2.265 -1.895 0.00 0.00 +0.008 C ATOM 20 C LIG 1 -3.388 2.042 -1.942 0.00 0.00 -0.005 C ATOM 21 C LIG 1 -3.029 1.188 -3.162 0.00 0.00 +0.008 C ENDBRANCH 5 20 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 0.860 1.466 0.872 0.00 0.00 +0.094 C BRANCH 22 23 ATOM 23 N LIG 1 1.366 1.413 2.258 0.00 0.00 -0.324 NA ATOM 24 H LIG 1 0.963 2.155 2.821 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 1.169 0.510 2.682 0.00 0.00 +0.119 HD ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 1.554 0.396 -0.034 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 N LIG 1 3.007 0.228 0.146 0.00 0.00 -0.286 NA ATOM 28 C LIG 1 3.611 -0.990 -0.451 0.00 0.00 +0.033 C ATOM 29 C LIG 1 3.575 -2.076 0.644 0.00 0.00 +0.029 C ATOM 30 C LIG 1 2.875 -1.526 -1.700 0.00 0.00 +0.029 C ATOM 31 C LIG 1 5.098 -0.758 -0.870 0.00 0.00 +0.135 C ATOM 32 N LIG 1 5.838 0.092 0.062 0.00 0.00 -0.269 N ATOM 33 C LIG 1 5.223 1.319 0.383 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.741 2.248 1.002 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 3.778 1.452 -0.136 0.00 0.00 +0.181 C BRANCH 32 36 ATOM 36 C LIG 1 7.171 -0.260 0.460 0.00 0.00 +0.039 A ATOM 37 C LIG 1 8.121 0.708 0.812 0.00 0.00 +0.061 A ATOM 38 C LIG 1 9.413 0.339 1.188 0.00 0.00 +0.125 A ATOM 39 F LIG 1 10.304 1.289 1.501 0.00 0.00 -0.205 F ATOM 40 C LIG 1 9.798 -0.992 1.235 0.00 0.00 +0.038 A ATOM 41 C LIG 1 8.872 -1.972 0.904 0.00 0.00 +0.005 A ATOM 42 C LIG 1 7.574 -1.607 0.522 0.00 0.00 +0.024 A ENDBRANCH 32 36 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 13