@MOLECULE 71587266 51 50 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1374 1.2881 2.9091 O.2 1 noname -0.2968 2 O2 -2.9641 6.8889 3.5404 O.3 1 noname -0.3949 3 O3 -6.0685 4.5745 -3.0884 O.3 1 noname -0.2186 4 O4 -6.5708 5.3525 -1.0354 O.2 1 noname -0.2555 5 N1 -2.9198 4.6374 0.6224 N.3 1 noname -0.2992 6 N2 -1.0073 1.5057 0.8527 N.3 1 noname -0.0796 7 C1 -2.8926 -2.2597 2.6089 C.3 1 noname -0.0528 8 C2 -4.2972 -2.3983 3.1995 C.3 1 noname -0.0533 9 C3 -2.5010 -0.7812 2.5661 C.3 1 noname -0.0450 10 C4 -2.6640 3.2047 0.4839 C.3 1 noname 0.0114 11 C5 -4.6888 -3.8768 3.2422 C.3 1 noname -0.0535 12 C6 -1.0964 -0.6426 1.9755 C.3 1 noname 0.0212 13 C7 -1.2541 2.8875 0.9862 C.3 1 noname 0.0155 14 C8 -4.2671 4.9405 0.1423 C.3 1 noname 0.0077 15 C9 -2.8064 5.0190 2.0291 C.3 1 noname 0.0216 16 C10 -6.0933 -4.0154 3.8329 C.3 1 noname -0.0561 17 C11 -0.7228 0.7682 1.9347 C.2 1 noname 0.0375 18 C12 -4.3858 4.5412 -1.3299 C.3 1 noname 0.0462 19 C13 -3.0742 6.5184 2.1741 C.3 1 noname 0.0559 20 C14 -6.4849 -5.4939 3.8756 C.3 1 noname -0.0654 21 C15 -5.7312 4.8439 -1.8093 C.2 1 noname 0.1354 22 H1 -2.8815 -2.6678 1.5982 H 1 noname 0.0267 23 H2 -2.1820 -2.8059 3.2292 H 1 noname 0.0267 24 H3 -5.0077 -1.8521 2.5792 H 1 noname 0.0266 25 H4 -4.3083 -1.9902 4.2101 H 1 noname 0.0266 26 H5 -3.2116 -0.2350 1.9458 H 1 noname 0.0271 27 H6 -2.5121 -0.3731 3.5767 H 1 noname 0.0271 28 H7 -3.3931 2.6469 1.0715 H 1 noname 0.0443 29 H8 -2.7485 2.9202 -0.5650 H 1 noname 0.0443 30 H9 -4.6777 -4.2849 2.2316 H 1 noname 0.0266 31 H10 -3.9782 -4.4230 3.8625 H 1 noname 0.0266 32 H11 -1.0853 -1.0507 0.9648 H 1 noname 0.0361 33 H12 -0.3859 -1.1889 2.5958 H 1 noname 0.0361 34 H13 -1.1695 3.1719 2.0351 H 1 noname 0.0446 35 H14 -0.5249 3.4452 0.3986 H 1 noname 0.0446 36 H15 -4.9963 4.3827 0.7299 H 1 noname 0.0436 37 H16 -4.4579 6.0087 0.2456 H 1 noname 0.0436 38 H17 -3.5356 4.4612 2.6168 H 1 noname 0.0454 39 H18 -1.8020 4.7930 2.3870 H 1 noname 0.0454 40 H19 -6.8039 -3.4691 3.2126 H 1 noname 0.0264 41 H20 -6.1044 -3.6073 4.8435 H 1 noname 0.0264 42 H21 -1.0435 1.0889 -0.0225 H 1 noname 0.1310 43 H22 -4.1950 3.4730 -1.4332 H 1 noname 0.0385 44 H23 -3.6566 5.0990 -1.9176 H 1 noname 0.0385 45 H24 -4.0787 6.7443 1.8162 H 1 noname 0.0576 46 H25 -2.3451 7.0761 1.5864 H 1 noname 0.0576 47 H26 -7.4856 -5.5927 4.2964 H 1 noname 0.0230 48 H27 -6.4739 -5.9020 2.8650 H 1 noname 0.0230 49 H28 -5.7744 -6.0401 4.4959 H 1 noname 0.0230 50 H29 -3.1356 7.8493 3.6333 H 1 noname 0.2100 51 H30 -6.7387 5.1250 -3.5448 H 1 noname 0.2213 @BOND 1 1 17 2 2 2 19 1 3 2 50 1 4 3 21 1 5 3 51 1 6 4 21 2 7 5 10 1 8 5 14 1 9 5 15 1 10 6 13 1 11 6 17 1 12 6 42 1 13 7 8 1 14 7 9 1 15 7 22 1 16 7 23 1 17 8 11 1 18 8 24 1 19 8 25 1 20 9 12 1 21 9 26 1 22 9 27 1 23 10 13 1 24 10 28 1 25 10 29 1 26 11 16 1 27 11 30 1 28 11 31 1 29 12 17 1 30 12 32 1 31 12 33 1 32 13 34 1 33 13 35 1 34 14 18 1 35 14 36 1 36 14 37 1 37 15 19 1 38 15 38 1 39 15 39 1 40 16 20 1 41 16 40 1 42 16 41 1 43 18 21 1 44 18 43 1 45 18 44 1 46 19 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 20 49 1 @SUBSTRUCTURE 1 noname 1