REMARK Name = BDB043909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.608 0.506 0.410 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.745 1.062 -0.136 0.00 0.00 +0.217 C ATOM 3 N LIG 1 0.718 1.003 0.787 0.00 0.00 -0.310 N ATOM 4 H LIG 1 0.735 1.686 1.535 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.646 0.596 -1.269 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 2.995 1.768 0.384 0.00 0.00 +0.122 C BRANCH 6 8 ATOM 7 C LIG 1 5.162 1.695 -0.891 0.00 0.00 -0.008 C ATOM 8 C LIG 1 4.240 1.094 -0.120 0.00 0.00 -0.020 C BRANCH 7 9 ATOM 9 C LIG 1 6.418 1.079 -1.460 0.00 0.00 +0.100 C BRANCH 9 11 ATOM 10 C LIG 1 8.019 1.813 0.320 0.00 0.00 +0.214 C ATOM 11 N LIG 1 7.553 1.860 -0.979 0.00 0.00 -0.309 N ATOM 12 H LIG 1 8.198 2.177 -1.689 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 7.461 1.218 1.234 0.00 0.00 -0.276 OA BRANCH 10 14 ATOM 14 C LIG 1 9.303 2.610 0.498 0.00 0.00 +0.098 C BRANCH 14 16 ATOM 15 C LIG 1 11.050 3.462 2.091 0.00 0.00 +0.008 C ATOM 16 C LIG 1 9.980 2.392 1.860 0.00 0.00 -0.008 C ATOM 17 C LIG 1 10.614 1.002 1.953 0.00 0.00 +0.008 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 9 11 BRANCH 9 18 ATOM 18 C LIG 1 6.596 -0.448 -1.287 0.00 0.00 +0.061 C BRANCH 18 19 ATOM 19 C LIG 1 7.807 -0.981 -2.025 0.00 0.00 -0.045 A ATOM 20 C LIG 1 7.767 -1.175 -3.413 0.00 0.00 +0.004 A ATOM 21 C LIG 1 8.894 -1.640 -4.093 0.00 0.00 +0.000 A ATOM 22 C LIG 1 10.069 -1.915 -3.394 0.00 0.00 +0.000 A ATOM 23 C LIG 1 10.117 -1.728 -2.013 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.992 -1.264 -1.331 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 9 18 ENDBRANCH 7 9 ENDBRANCH 6 8 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 -1.318 -0.082 1.645 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 -0.724 -1.404 2.188 0.00 0.00 -0.015 C ATOM 27 C LIG 1 0.646 -1.241 2.849 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -1.698 -2.017 3.204 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 1 29 ATOM 29 C LIG 1 -1.378 1.673 -0.283 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 O LIG 1 -1.668 2.719 0.652 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -2.495 2.474 1.121 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -2.604 1.257 -1.105 0.00 0.00 +0.129 C BRANCH 32 33 ATOM 33 C LIG 1 -3.856 0.993 -0.299 0.00 0.00 +0.216 C ATOM 34 N LIG 1 -4.803 0.265 -0.973 0.00 0.00 -0.304 N ATOM 35 H LIG 1 -4.682 0.056 -1.960 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 -4.021 1.422 0.839 0.00 0.00 -0.276 OA BRANCH 34 37 ATOM 37 C LIG 1 -6.121 -0.020 -0.402 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 C LIG 1 -6.601 -1.280 -1.145 0.00 0.00 +0.234 C ATOM 39 N LIG 1 -6.953 -2.335 -0.335 0.00 0.00 -0.310 N ATOM 40 H LIG 1 -7.023 -2.190 0.663 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 -6.604 -1.344 -2.374 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 -7.543 -3.541 -0.870 0.00 0.00 +0.139 C BRANCH 42 43 ATOM 43 C LIG 1 -9.046 -3.478 -0.786 0.00 0.00 -0.030 A ATOM 44 C LIG 1 -9.783 -2.866 -1.809 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -11.173 -2.772 -1.723 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -11.838 -3.285 -0.611 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -11.115 -3.889 0.416 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -9.724 -3.983 0.332 0.00 0.00 +0.005 A ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 49 ATOM 49 C LIG 1 -7.074 1.166 -0.636 0.00 0.00 +0.034 C BRANCH 49 50 ATOM 50 C LIG 1 -8.104 1.393 0.489 0.00 0.00 -0.015 C ATOM 51 C LIG 1 -8.860 2.703 0.238 0.00 0.00 +0.007 C ATOM 52 C LIG 1 -9.105 0.248 0.625 0.00 0.00 +0.007 C ENDBRANCH 49 50 ENDBRANCH 37 49 ENDBRANCH 34 37 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 21