@MOLECULE DB06967 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 3.8418 -2.9985 -2.7055 O.3 1 noname -0.3844 2 C1 3.5456 -2.7021 -1.3412 C.3 1 noname 0.0478 3 C2 4.6803 -4.1470 -2.6815 C.3 1 noname 0.0356 4 C3 2.6433 -1.4566 -1.2898 C.3 1 noname -0.0134 5 C4 2.2367 -1.0735 0.1360 C.3 1 noname -0.0568 6 N1 1.4087 0.1177 0.1866 N.3 1 noname -0.0568 7 C5 0.0508 0.1783 0.1753 C.2 1 noname -0.0745 8 C6 1.8442 1.4020 0.2633 C.2 1 noname -0.0802 9 C7 -0.4231 1.5000 0.2236 C.2 1 noname -0.0217 10 C8 -0.9050 -0.8489 0.1114 C.2 1 noname -0.0237 11 C9 0.7277 2.2858 0.2592 C.2 1 noname -0.0243 12 C10 3.1856 1.9059 0.3260 C.2 1 noname -0.0421 13 C11 -1.7971 1.8780 0.2331 C.2 1 noname -0.0309 14 C12 -2.2953 -0.6158 0.1026 C.2 1 noname -0.0258 15 C13 0.8756 3.6992 0.2890 C.2 1 noname -0.0372 16 C14 3.3395 3.3166 0.3654 C.2 1 noname -0.0508 17 C15 -2.7014 0.7751 0.1729 C.2 1 noname -0.0348 18 C16 -3.1347 -1.8100 0.0227 C.2 1 noname -0.0353 19 C17 2.2195 4.1967 0.3424 C.2 1 noname -0.0535 20 C18 -4.5666 -1.6594 0.0202 C.2 1 noname 0.0405 21 C19 -2.7107 -3.2036 -0.0593 C.2 1 noname 0.0173 22 N2 -5.4182 -2.7112 -0.0485 N.2 1 noname -0.2647 23 N3 -5.2685 -0.5062 0.0829 N.3 1 noname -0.1125 24 N4 -3.6533 -4.1774 -0.1241 N.2 1 noname -0.2830 25 C20 -1.4690 -4.0455 -0.1022 C.3 1 noname 0.0443 26 C21 -4.9792 -3.9735 -0.1204 C.2 1 noname 0.0729 27 C22 0.0267 -3.7099 -0.0742 C.3 1 noname -0.0598 28 N5 -5.8402 -5.0175 -0.1876 N.3 1 noname -0.0805 29 H1 2.9721 -3.5530 -0.9736 H 1 noname 0.0566 30 H2 4.5010 -2.4492 -0.8815 H 1 noname 0.0566 31 H3 4.8843 -4.4264 -1.6478 H 1 noname 0.0529 32 H4 4.1809 -4.9722 -3.1891 H 1 noname 0.0529 33 H5 5.6184 -3.9226 -3.1891 H 1 noname 0.0529 34 H6 3.2478 -0.6292 -1.6614 H 1 noname 0.0306 35 H7 1.7204 -1.7299 -1.8012 H 1 noname 0.0306 36 H8 1.6018 -1.8752 0.5132 H 1 noname 0.0473 37 H9 3.1499 -0.8056 0.6673 H 1 noname 0.0473 38 H10 -0.5501 -1.8786 0.0666 H 1 noname 0.0649 39 H11 4.0518 1.2444 0.3430 H 1 noname 0.0642 40 H12 -2.1262 2.9160 0.2819 H 1 noname 0.0630 41 H13 0.0104 4.3620 0.2719 H 1 noname 0.0629 42 H14 4.3447 3.7353 0.4147 H 1 noname 0.0623 43 H15 -3.7660 1.0089 0.1812 H 1 noname 0.0629 44 H16 2.3942 5.2723 0.3661 H 1 noname 0.0622 45 H17 -4.7837 0.3795 0.1063 H 1 noname 0.1258 46 H18 -6.2780 -0.5301 0.1063 H 1 noname 0.1258 47 H19 -1.5888 -4.6331 0.8080 H 1 noname 0.0329 48 H20 -1.5785 -4.5216 -1.0766 H 1 noname 0.0329 49 H21 0.3628 -3.6345 0.9600 H 1 noname 0.0234 50 H22 0.5852 -4.4967 -0.5813 H 1 noname 0.0234 51 H23 0.1955 -2.7600 -0.5813 H 1 noname 0.0234 52 H24 -6.8360 -4.8501 -0.2126 H 1 noname 0.1273 53 H25 -5.4864 -5.9631 -0.2126 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 2 11 8 12 1 12 9 13 1 13 9 11 1 14 10 14 2 15 11 15 1 16 12 16 2 17 13 17 2 18 14 18 1 19 14 17 1 20 15 19 2 21 16 19 1 22 18 20 2 23 18 21 1 24 20 22 1 25 20 23 1 26 21 24 2 27 21 25 1 28 22 26 2 29 24 26 1 30 25 27 1 31 26 28 1 32 2 29 1 33 2 30 1 34 3 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 10 38 1 42 12 39 1 43 13 40 1 44 15 41 1 45 16 42 1 46 17 43 1 47 19 44 1 48 23 45 1 49 23 46 1 50 25 47 1 51 25 48 1 52 27 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1