@MOLECULE 109374018 40 41 1 SMALL USER_CHARGES @ATOM 1 S1 -3.1530 -2.2859 -0.0537 S 1 noname -0.0457 2 O1 -2.8148 -3.4700 -1.2494 O.3 1 noname -0.1486 3 O2 -3.9575 -1.0774 -0.7449 O.2 1 noname -0.1687 4 O3 -3.9795 -2.8973 1.1736 O.2 1 noname -0.1687 5 C1 0.8079 1.0651 -0.4280 C.2 1 noname -0.0467 6 C2 2.1556 -0.1035 1.8625 C.2 1 noname -0.0436 7 C3 0.2324 -0.0524 0.2766 C.2 1 noname -0.0196 8 C4 0.9089 -0.6307 1.4199 C.2 1 noname -0.0136 9 C5 0.2888 1.8269 -1.6351 C.3 1 noname 0.0124 10 C6 2.9408 -0.6219 3.0270 C.3 1 noname 0.0126 11 C7 2.0531 1.5558 0.0512 C.2 1 noname -0.0600 12 C8 2.7179 0.9959 1.1635 C.2 1 noname -0.0597 13 C9 -1.0026 -0.6372 -0.1040 C.2 1 noname 0.0359 14 C10 0.2777 -1.7419 2.0739 C.2 1 noname -0.0192 15 C11 -1.6009 -1.7112 0.5472 C.2 1 noname 0.0317 16 C12 -1.0167 1.6024 -2.4390 C.3 1 noname -0.0587 17 C13 1.4431 2.0978 -2.6022 C.3 1 noname -0.0587 18 C14 2.5122 0.1130 4.2987 C.3 1 noname -0.0587 19 C15 4.4326 -0.3879 2.7810 C.3 1 noname -0.0587 20 C16 -0.9432 -2.2734 1.6522 C.2 1 noname 0.0276 21 H1 0.1735 2.8304 -1.2254 H 1 noname 0.0346 22 H2 2.7549 -1.6895 3.1442 H 1 noname 0.0346 23 H3 2.5377 2.3597 -0.4015 H 1 noname 0.0625 24 H4 3.6167 1.4011 1.4560 H 1 noname 0.0625 25 H5 -1.5364 -0.3054 -0.8820 H 1 noname 0.0646 26 H6 0.6985 -2.1984 2.8872 H 1 noname 0.0629 27 H7 1.0706 2.6445 -3.4684 H 1 noname 0.0236 28 H8 1.8740 1.1510 -2.9278 H 1 noname 0.0236 29 H9 -1.0760 2.3319 -3.2467 H 1 noname 0.0236 30 H10 -1.8753 1.7215 -1.7781 H 1 noname 0.0236 31 H11 -1.0171 0.5960 -2.8575 H 1 noname 0.0236 32 H12 2.2070 2.6907 -2.0992 H 1 noname 0.0236 33 H13 5.0043 -0.7653 3.6288 H 1 noname 0.0236 34 H14 4.7379 -0.9114 1.8750 H 1 noname 0.0236 35 H15 3.0839 -0.2644 5.1466 H 1 noname 0.0236 36 H16 1.4494 -0.0537 4.4740 H 1 noname 0.0236 37 H17 2.6981 1.1806 4.1816 H 1 noname 0.0236 38 H18 4.6185 0.6798 2.6638 H 1 noname 0.0236 39 H19 -1.3724 -3.0677 2.1411 H 1 noname 0.0639 40 H20 -3.6550 -3.8582 -1.5716 H 1 noname 0.2388 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 15 1 5 2 40 1 6 5 7 2 7 5 9 1 8 5 11 1 9 6 8 2 10 6 10 1 11 6 12 1 12 7 8 1 13 7 13 1 14 8 14 1 15 9 16 1 16 9 17 1 17 9 21 1 18 10 18 1 19 10 19 1 20 10 22 1 21 11 12 2 22 11 23 1 23 12 24 1 24 13 15 2 25 13 25 1 26 14 20 2 27 14 26 1 28 15 20 1 29 16 29 1 30 16 30 1 31 16 31 1 32 17 27 1 33 17 28 1 34 17 32 1 35 18 35 1 36 18 36 1 37 18 37 1 38 19 33 1 39 19 34 1 40 19 38 1 41 20 39 1 @SUBSTRUCTURE 1 noname 1