@MOLECULE 57018692 34 34 1 SMALL USER_CHARGES @ATOM 1 O1 0.9027 3.4243 2.2011 O.3 1 noname -0.2740 2 O2 1.9297 6.7366 1.0709 O.3 1 noname -0.3882 3 O3 -3.8794 -0.2800 6.8958 O.3 1 noname -0.3842 4 O4 4.2952 5.2757 0.6275 O.3 1 noname -0.3935 5 C1 -1.9207 2.1424 4.9291 C.2 1 noname -0.0664 6 C2 1.9392 5.3178 1.1307 C.3 1 noname 0.1010 7 C3 -2.9189 1.6893 5.8935 C.3 1 noname 0.0176 8 C4 0.8933 4.8430 2.1413 C.3 1 noname 0.0816 9 C5 -0.0202 3.0053 3.0928 C.2 1 noname -0.0055 10 C6 -0.6197 2.4005 5.3448 C.2 1 noname -0.0516 11 C7 -2.2715 2.3158 3.5953 C.2 1 noname -0.0516 12 C8 -2.9086 0.1607 5.9579 C.3 1 noname 0.0503 13 C9 0.3306 2.8319 4.4266 C.2 1 noname -0.0309 14 C10 -1.3212 2.7472 2.6772 C.2 1 noname -0.0309 15 C11 3.3244 4.8350 1.5654 C.3 1 noname 0.0715 16 C12 -3.8699 -1.6987 6.9556 C.3 1 noname 0.0356 17 H1 1.7049 4.9112 0.1470 H 1 noname 0.0649 18 H2 -3.9057 2.0333 5.5838 H 1 noname 0.0339 19 H3 -2.6845 2.0960 6.8772 H 1 noname 0.0339 20 H4 -0.0936 5.1870 1.8317 H 1 noname 0.0600 21 H5 1.1276 5.2497 3.1251 H 1 noname 0.0600 22 H6 -0.3623 2.2734 6.3235 H 1 noname 0.0626 23 H7 -3.2262 2.1264 3.2903 H 1 noname 0.0626 24 H8 -3.1430 -0.2460 4.9741 H 1 noname 0.0569 25 H9 -1.9218 -0.1833 6.2676 H 1 noname 0.0569 26 H10 3.3317 3.7460 1.6113 H 1 noname 0.0591 27 H11 3.5588 5.2417 2.5492 H 1 noname 0.0591 28 H12 1.2853 3.0213 4.7317 H 1 noname 0.0650 29 H13 -1.5786 2.8744 1.6984 H 1 noname 0.0650 30 H14 1.0425 7.0458 0.7925 H 1 noname 0.2106 31 H15 5.1825 4.9664 0.9059 H 1 noname 0.2101 32 H16 -4.6151 -2.0371 7.6756 H 1 noname 0.0529 33 H17 -4.1043 -2.1054 5.9719 H 1 noname 0.0529 34 H18 -2.8831 -2.0428 7.2653 H 1 noname 0.0529 @BOND 1 1 8 1 2 1 9 1 3 6 2 1 4 2 30 1 5 3 12 1 6 3 16 1 7 4 15 1 8 4 31 1 9 5 7 1 10 5 10 2 11 5 11 1 12 6 8 1 13 6 15 1 14 6 17 1 15 7 12 1 16 7 18 1 17 7 19 1 18 8 20 1 19 8 21 1 20 9 13 2 21 9 14 1 22 10 13 1 23 10 22 1 24 11 14 2 25 11 23 1 26 12 24 1 27 12 25 1 28 13 28 1 29 14 29 1 30 15 26 1 31 15 27 1 32 16 32 1 33 16 33 1 34 16 34 1 @SUBSTRUCTURE 1 noname 1