@MOLECULE 76971623 40 41 1 SMALL USER_CHARGES @ATOM 1 S1 -4.3638 -0.3472 -0.2006 S 1 noname -0.0457 2 O1 -5.1975 0.3556 -1.4917 O.3 1 noname -0.1486 3 O2 -3.6502 -1.6799 -0.6931 O.2 1 noname -0.1687 4 O3 -5.3875 -0.6940 0.9655 O.2 1 noname -0.1687 5 C1 -0.3020 3.4316 1.8077 C.2 1 noname -0.0372 6 C2 -0.6455 4.3793 2.8639 C.3 1 noname 0.0138 7 C3 1.3089 2.5174 0.2697 C.2 1 noname -0.0523 8 C4 -1.2590 2.5413 1.3346 C.2 1 noname -0.0186 9 C5 2.6575 2.5048 -0.2895 C.3 1 noname 0.0102 10 C6 -0.9319 1.6391 0.3290 C.2 1 noname -0.0181 11 C7 0.9819 3.4196 1.2753 C.2 1 noname -0.0608 12 C8 0.3520 1.6271 -0.2034 C.2 1 noname -0.0540 13 C9 -2.5429 2.5533 1.8670 C.2 1 noname -0.0206 14 C10 -1.1692 5.6732 2.2375 C.3 1 noname -0.0587 15 C11 0.5991 4.6846 3.6997 C.3 1 noname -0.0587 16 C12 -1.8889 0.7489 -0.1441 C.2 1 noname 0.0358 17 C13 2.7249 3.4633 -1.4801 C.3 1 noname -0.0587 18 C14 3.6573 2.9490 0.7801 C.3 1 noname -0.0587 19 C15 -3.1728 0.7608 0.3883 C.2 1 noname 0.0315 20 C16 -3.4998 1.6631 1.3938 C.2 1 noname 0.0274 21 H1 -1.4156 3.9474 3.5032 H 1 noname 0.0346 22 H2 2.9041 1.4960 -0.6207 H 1 noname 0.0346 23 H3 1.6841 4.0729 1.6225 H 1 noname 0.0628 24 H4 0.5920 0.9651 -0.9413 H 1 noname 0.0632 25 H5 -2.7829 3.2154 2.6049 H 1 noname 0.0629 26 H6 0.3427 5.3921 4.4882 H 1 noname 0.0236 27 H7 0.9722 3.7627 4.1459 H 1 noname 0.0236 28 H8 1.3691 5.1164 3.0604 H 1 noname 0.0236 29 H9 -1.4257 6.3807 3.0261 H 1 noname 0.0236 30 H10 -2.0559 5.4557 1.6421 H 1 noname 0.0236 31 H11 -0.3992 6.1051 1.5983 H 1 noname 0.0236 32 H12 -1.6489 0.0868 -0.8820 H 1 noname 0.0646 33 H13 4.6641 2.9396 0.3626 H 1 noname 0.0236 34 H14 3.7317 3.4539 -1.8976 H 1 noname 0.0236 35 H15 2.0126 3.1468 -2.2421 H 1 noname 0.0236 36 H16 2.4783 4.4721 -1.1489 H 1 noname 0.0236 37 H17 3.4107 3.9578 1.1113 H 1 noname 0.0236 38 H18 3.6093 2.2662 1.6283 H 1 noname 0.0236 39 H19 -4.4420 1.6719 1.7845 H 1 noname 0.0639 40 H20 -5.8984 0.9464 -1.1451 H 1 noname 0.2388 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 19 1 5 2 40 1 6 5 6 1 7 5 8 2 8 5 11 1 9 6 14 1 10 6 15 1 11 6 21 1 12 7 9 1 13 7 11 2 14 7 12 1 15 8 10 1 16 8 13 1 17 9 17 1 18 9 18 1 19 9 22 1 20 10 12 2 21 10 16 1 22 11 23 1 23 12 24 1 24 13 20 2 25 13 25 1 26 14 29 1 27 14 30 1 28 14 31 1 29 15 26 1 30 15 27 1 31 15 28 1 32 16 19 2 33 16 32 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 33 1 38 18 37 1 39 18 38 1 40 19 20 1 41 20 39 1 @SUBSTRUCTURE 1 noname 1