@MOLECULE 71587698 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8562 -2.1743 -5.0791 O.3 1 noname -0.3807 2 O2 -1.9047 -3.4238 -6.4769 O.2 1 noname -0.2779 3 O3 0.7230 -2.5633 -5.5389 O.3 1 noname -0.3883 4 O4 -8.7182 2.4611 -0.2710 O.2 1 noname -0.3034 5 C1 -3.5397 -1.9970 -2.1998 C.3 1 noname -0.0255 6 C2 -2.4081 -1.5303 -3.1914 C.3 1 noname 0.0249 7 C3 -3.7234 -0.9691 -1.0095 C.3 1 noname -0.0299 8 C4 -2.6425 -2.5675 -4.3721 C.3 1 noname 0.1367 9 C5 -4.2642 0.3250 -1.7599 C.3 1 noname -0.0075 10 C6 -3.3274 -3.5177 -2.0912 C.3 1 noname -0.0434 11 C7 -3.0076 -3.9019 -3.5847 C.3 1 noname -0.0068 12 C8 -4.7911 1.5155 -0.8806 C.3 1 noname 0.0137 13 C9 -4.6500 -1.3800 0.1712 C.3 1 noname -0.0457 14 C10 -2.6256 -0.1244 -3.5723 C.2 1 noname -0.0802 15 C11 -3.3996 0.7162 -2.8894 C.2 1 noname -0.0816 16 C12 -0.9753 -1.5411 -2.4774 C.3 1 noname -0.0526 17 C13 -5.0315 -0.1525 1.0482 C.3 1 noname -0.0304 18 C14 -5.6094 0.9155 0.2149 C.2 1 noname -0.0293 19 C15 -1.6471 -2.6571 -5.5133 C.2 1 noname 0.1746 20 C16 -1.9636 -5.0473 -3.5820 C.3 1 noname -0.0593 21 C17 -3.6636 2.4333 -0.2908 C.3 1 noname -0.0517 22 C18 -5.5879 2.4059 -1.7722 C.2 1 noname -0.0393 23 C19 -6.9000 1.2841 0.3931 C.2 1 noname 0.0215 24 C20 -0.4592 -1.8418 -5.7552 C.3 1 noname 0.1048 25 C21 -6.8731 2.6888 -1.5665 C.2 1 noname 0.0164 26 C22 -7.5214 2.1703 -0.4710 C.2 1 noname 0.0640 27 H1 -4.5327 -1.9979 -2.6871 H 1 noname 0.0316 28 H2 -2.7691 -0.7488 -0.5302 H 1 noname 0.0312 29 H3 -5.1824 -0.0239 -2.2502 H 1 noname 0.0361 30 H4 -4.2074 -4.0431 -1.7318 H 1 noname 0.0274 31 H5 -2.5191 -3.7363 -1.4014 H 1 noname 0.0274 32 H6 -3.9194 -4.3291 -4.0323 H 1 noname 0.0334 33 H7 -5.5635 -1.8496 -0.2100 H 1 noname 0.0273 34 H8 -4.1389 -2.1010 0.8227 H 1 noname 0.0273 35 H9 -2.1443 0.2538 -4.3505 H 1 noname 0.0579 36 H10 -3.3849 1.6535 -3.2103 H 1 noname 0.0576 37 H11 -0.1488 -1.1390 -3.0695 H 1 noname 0.0240 38 H12 -0.6883 -2.5475 -2.1910 H 1 noname 0.0240 39 H13 -0.9668 -0.9042 -1.6017 H 1 noname 0.0240 40 H14 -5.7084 -0.5011 1.8191 H 1 noname 0.0313 41 H15 -4.1671 0.2296 1.5891 H 1 noname 0.0313 42 H16 -2.3640 -5.8898 -3.0176 H 1 noname 0.0234 43 H17 -1.7387 -5.3861 -4.5927 H 1 noname 0.0234 44 H18 -1.0421 -4.7210 -3.1025 H 1 noname 0.0234 45 H19 -4.1086 3.2500 0.2803 H 1 noname 0.0243 46 H20 -2.9893 1.8878 0.3638 H 1 noname 0.0243 47 H21 -3.0534 2.8850 -1.0749 H 1 noname 0.0243 48 H22 -3.6708 -1.2884 -5.4582 H 1 noname 0.2115 49 H23 -5.1795 2.8169 -2.5768 H 1 noname 0.0586 50 H24 -7.4556 0.9147 1.1262 H 1 noname 0.0663 51 H25 -0.4259 -0.9343 -5.1624 H 1 noname 0.0647 52 H26 -0.4320 -1.6096 -6.8198 H 1 noname 0.0647 53 H27 -7.3636 3.2704 -2.2092 H 1 noname 0.0660 54 H28 1.4949 -1.9846 -5.7107 H 1 noname 0.2106 @BOND 1 8 1 1 2 1 48 1 3 2 19 2 4 3 24 1 5 3 54 1 6 4 26 2 7 5 6 1 8 5 7 1 9 5 10 1 10 5 27 1 11 6 8 1 12 6 14 1 13 6 16 1 14 7 9 1 15 7 13 1 16 7 28 1 17 8 11 1 18 8 19 1 19 9 12 1 20 9 15 1 21 9 29 1 22 10 11 1 23 10 30 1 24 10 31 1 25 11 20 1 26 11 32 1 27 12 18 1 28 12 21 1 29 12 22 1 30 13 17 1 31 13 33 1 32 13 34 1 33 14 15 2 34 14 35 1 35 15 36 1 36 16 37 1 37 16 38 1 38 16 39 1 39 17 18 1 40 17 40 1 41 17 41 1 42 18 23 2 43 19 24 1 44 20 42 1 45 20 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 21 47 1 50 22 25 2 51 22 49 1 52 23 26 1 53 23 50 1 54 24 51 1 55 24 52 1 56 25 26 1 57 25 53 1 @SUBSTRUCTURE 1 noname 1