REMARK Name = BDB008216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.704 -0.330 0.980 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.710 0.860 0.192 0.00 0.00 +0.237 C ATOM 3 N LIG 1 3.010 -0.323 0.324 0.00 0.00 -0.302 N ATOM 4 H LIG 1 3.063 -0.942 -0.475 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.320 1.901 0.726 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 4.954 0.829 -0.766 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 5.599 2.160 -0.575 0.00 0.00 -0.301 N ATOM 8 H LIG 1 5.020 2.928 -0.891 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 6.396 2.486 0.504 0.00 0.00 +0.216 C ATOM 10 O LIG 1 6.834 1.672 1.312 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 6.717 3.973 0.639 0.00 0.00 +0.069 C ATOM 12 C LIG 1 5.476 4.771 1.026 0.00 0.00 +0.017 C ATOM 13 C LIG 1 7.367 4.525 -0.627 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.407 0.790 -2.220 0.00 0.00 +0.032 C ATOM 15 C LIG 1 5.466 0.998 -3.300 0.00 0.00 +0.006 C ENDBRANCH 6 14 BRANCH 6 17 ATOM 16 C LIG 1 5.646 -1.710 -1.049 0.00 0.00 +0.006 C ATOM 17 C LIG 1 5.935 -0.336 -0.450 0.00 0.00 +0.032 C ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 0.622 -0.145 -0.107 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -0.627 0.148 0.379 0.00 0.00 -0.300 N ATOM 20 H LIG 1 -0.736 0.339 1.375 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 0.869 -0.305 -1.302 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -1.841 0.356 -0.424 0.00 0.00 +0.111 C ATOM 23 C LIG 1 -2.229 -0.904 -1.228 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -2.619 -0.400 -2.613 0.00 0.00 +0.003 C ATOM 25 C LIG 1 -1.743 0.821 -2.825 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -1.686 1.493 -1.456 0.00 0.00 +0.035 C BRANCH 22 27 ATOM 27 C LIG 1 -2.945 0.701 0.627 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -4.209 0.937 0.137 0.00 0.00 -0.303 N ATOM 29 H LIG 1 -4.423 0.648 -0.804 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -2.679 0.766 1.830 0.00 0.00 -0.273 OA BRANCH 28 31 ATOM 31 C LIG 1 -5.352 1.076 1.027 0.00 0.00 +0.134 C BRANCH 31 32 ATOM 32 C LIG 1 -6.345 2.141 0.551 0.00 0.00 -0.023 A ATOM 33 C LIG 1 -7.550 2.327 1.260 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -8.474 3.297 0.868 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -8.197 4.102 -0.228 0.00 0.00 +0.123 A ATOM 36 F LIG 1 -9.082 5.034 -0.605 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -7.010 3.961 -0.932 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -6.084 2.989 -0.542 0.00 0.00 +0.008 A ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -5.967 -0.313 1.203 0.00 0.00 -0.023 A ATOM 40 C LIG 1 -6.807 -0.879 0.226 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -7.323 -2.165 0.394 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -6.993 -2.894 1.530 0.00 0.00 +0.123 A ATOM 43 F LIG 1 -7.487 -4.129 1.686 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -6.154 -2.364 2.500 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -5.637 -1.078 2.337 0.00 0.00 +0.008 A ENDBRANCH 31 39 ENDBRANCH 28 31 ENDBRANCH 22 27 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 46 ATOM 46 C LIG 1 1.485 -1.614 1.791 0.00 0.00 +0.033 C BRANCH 46 47 ATOM 47 C LIG 1 1.488 -2.901 0.957 0.00 0.00 +0.023 C BRANCH 47 48 ATOM 48 C LIG 1 1.239 -4.126 1.838 0.00 0.00 +0.115 C BRANCH 48 49 ATOM 49 N LIG 1 1.200 -5.321 1.008 0.00 0.00 -0.356 N ATOM 50 H LIG 1 2.022 -5.421 0.424 0.00 0.00 +0.162 HD BRANCH 49 51 ATOM 51 C LIG 1 0.809 -6.504 1.535 0.00 0.00 +0.188 C ATOM 52 N LIG 1 0.309 -6.662 2.703 0.00 0.00 -0.269 NA ATOM 53 H LIG 1 0.117 -7.651 2.867 0.00 0.00 +0.190 HD BRANCH 51 54 ATOM 54 N LIG 1 0.996 -7.514 0.663 0.00 0.00 -0.370 N ATOM 55 H LIG 1 0.501 -8.365 0.898 0.00 0.00 +0.159 HD ATOM 56 H LIG 1 0.793 -7.239 -0.291 0.00 0.00 +0.159 HD ENDBRANCH 51 54 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18