REMARK Name = BDB050546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.771 1.323 -0.933 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.457 0.837 -2.369 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.612 1.676 -3.078 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.713 1.323 -4.565 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -0.407 -0.146 -4.866 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.717 -1.044 -3.677 0.00 0.00 +0.000 C ATOM 7 C LIG 1 0.108 -0.665 -2.443 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.385 1.145 0.077 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.324 2.154 0.088 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.406 2.727 -0.744 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.453 0.173 0.833 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.540 2.010 0.884 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -3.555 1.249 0.012 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -4.139 0.173 0.633 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -3.757 -0.160 1.508 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -3.819 1.602 -1.136 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.042 -0.725 -0.065 0.00 0.00 +0.134 C BRANCH 17 18 ATOM 18 C LIG 1 -4.321 -1.867 -0.780 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -4.987 -2.548 -1.815 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -4.377 -3.610 -2.486 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.094 -4.014 -2.130 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.420 -3.357 -1.103 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.027 -2.292 -0.433 0.00 0.00 +0.006 A ENDBRANCH 17 18 BRANCH 17 24 ATOM 24 C LIG 1 -6.109 -1.191 0.918 0.00 0.00 -0.023 A ATOM 25 C LIG 1 -7.336 -0.508 0.979 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -8.320 -0.886 1.894 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.089 -1.946 2.769 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.873 -2.626 2.731 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -5.887 -2.249 1.817 0.00 0.00 +0.006 A ENDBRANCH 17 24 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 30 ATOM 30 C LIG 1 -3.096 3.388 1.266 0.00 0.00 +0.032 C BRANCH 30 31 ATOM 31 C LIG 1 -4.283 3.290 2.230 0.00 0.00 +0.003 C BRANCH 31 32 ATOM 32 C LIG 1 -4.770 4.652 2.737 0.00 0.00 +0.015 C BRANCH 32 33 ATOM 33 C LIG 1 -5.256 5.627 1.661 0.00 0.00 +0.077 C BRANCH 33 34 ATOM 34 N LIG 1 -6.365 5.105 0.874 0.00 0.00 -0.330 NA ATOM 35 H LIG 1 -7.099 4.761 1.492 0.00 0.00 +0.118 HD ATOM 36 H LIG 1 -6.059 4.306 0.319 0.00 0.00 +0.118 HD ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 12 30 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 38 ATOM 37 C LIG 1 3.212 0.892 -0.716 0.00 0.00 +0.234 C ATOM 38 N LIG 1 1.915 0.605 -0.372 0.00 0.00 -0.302 N ATOM 39 H LIG 1 1.700 -0.245 0.141 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 3.518 1.841 -1.439 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 4.265 -0.016 -0.058 0.00 0.00 +0.163 C BRANCH 41 43 ATOM 42 C LIG 1 5.476 -1.009 -1.950 0.00 0.00 +0.213 C ATOM 43 N LIG 1 5.423 -0.059 -0.949 0.00 0.00 -0.304 N ATOM 44 H LIG 1 5.833 0.840 -1.172 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 4.678 -1.934 -2.044 0.00 0.00 -0.276 OA BRANCH 42 47 ATOM 46 C LIG 1 6.688 -1.839 -3.998 0.00 0.00 +0.013 C ATOM 47 C LIG 1 6.627 -0.782 -2.911 0.00 0.00 +0.092 C ENDBRANCH 42 47 ENDBRANCH 41 43 BRANCH 41 48 ATOM 48 C LIG 1 4.609 0.567 1.320 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C LIG 1 5.490 -0.342 2.144 0.00 0.00 -0.045 A ATOM 50 C LIG 1 6.873 -0.122 2.213 0.00 0.00 +0.012 A ATOM 51 C LIG 1 7.708 -0.967 2.965 0.00 0.00 -0.018 A ATOM 52 C LIG 1 7.141 -2.058 3.661 0.00 0.00 -0.018 A ATOM 53 C LIG 1 7.975 -2.904 4.411 0.00 0.00 +0.008 A ATOM 54 C LIG 1 9.350 -2.675 4.475 0.00 0.00 +0.001 A ATOM 55 C LIG 1 9.909 -1.600 3.790 0.00 0.00 +0.001 A ATOM 56 C LIG 1 5.757 -2.275 3.586 0.00 0.00 +0.009 A ATOM 57 C LIG 1 9.094 -0.751 3.040 0.00 0.00 +0.008 A ATOM 58 C LIG 1 4.940 -1.426 2.835 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 41 48 ENDBRANCH 37 41 ENDBRANCH 1 38 TORSDOF 18