@MOLECULE 121225710 33 32 1 SMALL USER_CHARGES @ATOM 1 N1 1.6010 -1.9016 -0.2113 N.3 1 noname -0.3144 2 N2 -0.0008 2.7927 0.7803 N.3 1 noname -0.3144 3 C1 0.6086 0.3782 0.2903 C.3 1 noname -0.0228 4 C2 0.6589 -0.8348 -0.6930 C.3 1 noname 0.0054 5 C3 -0.2006 1.6521 -0.1513 C.3 1 noname 0.0054 6 C4 -1.7377 1.4836 -0.1228 C.3 1 noname -0.0497 7 C5 -0.7114 -1.5303 -0.9032 C.3 1 noname -0.0497 8 C6 3.0377 -1.5756 -0.2169 C.3 1 noname -0.0074 9 C7 1.3299 3.4162 0.8374 C.3 1 noname -0.0074 10 C8 1.3569 4.4294 1.9907 C.3 1 noname -0.0527 11 C9 3.8283 -2.6843 0.4847 C.3 1 noname -0.0527 12 H1 0.2880 0.0397 1.2808 H 1 noname 0.0298 13 H2 1.6462 0.7024 0.3989 H 1 noname 0.0298 14 H3 0.1034 1.9400 -1.1580 H 1 noname 0.0462 15 H4 0.9862 -0.4915 -1.6841 H 1 noname 0.0462 16 H5 -0.6313 3.5302 0.4490 H 1 noname 0.1224 17 H6 1.5002 -2.6815 -0.8701 H 1 noname 0.1224 18 H7 -1.3789 -0.9420 -1.5348 H 1 noname 0.0246 19 H8 -1.1979 -1.7155 0.0545 H 1 noname 0.0246 20 H9 -0.5969 -2.4851 -1.3776 H 1 noname 0.0246 21 H10 -2.1395 1.1400 -1.0711 H 1 noname 0.0246 22 H11 -2.2022 2.4322 0.1464 H 1 noname 0.0246 23 H12 -1.9920 0.7776 0.6678 H 1 noname 0.0246 24 H13 3.1979 -0.6307 0.3024 H 1 noname 0.0425 25 H14 1.5310 3.9302 -0.1025 H 1 noname 0.0425 26 H15 2.0866 2.6499 1.0052 H 1 noname 0.0425 27 H16 3.3824 -1.4836 -1.2469 H 1 noname 0.0425 28 H17 4.8894 -2.4352 0.4760 H 1 noname 0.0243 29 H18 3.4856 -2.7786 1.5151 H 1 noname 0.0243 30 H19 3.6724 -3.6281 -0.0378 H 1 noname 0.0243 31 H20 2.3403 4.8969 2.0406 H 1 noname 0.0243 32 H21 0.5992 5.1943 1.8202 H 1 noname 0.0243 33 H22 1.1504 3.9164 2.9299 H 1 noname 0.0243 @BOND 1 4 1 1 2 1 8 1 3 1 17 1 4 5 2 1 5 2 9 1 6 2 16 1 7 3 4 1 8 3 5 1 9 3 12 1 10 3 13 1 11 4 7 1 12 4 15 1 13 5 6 1 14 5 14 1 15 6 21 1 16 6 22 1 17 6 23 1 18 7 18 1 19 7 19 1 20 7 20 1 21 8 11 1 22 8 24 1 23 8 27 1 24 9 10 1 25 9 25 1 26 9 26 1 27 10 31 1 28 10 32 1 29 10 33 1 30 11 28 1 31 11 29 1 32 11 30 1 @SUBSTRUCTURE 1 noname 1