@MOLECULE 76963724 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 4.2320 9.2025 1.7844 S.2 1 noname -0.1322 2 O1 4.8402 2.7273 2.0390 O.3 1 noname -0.1471 3 O2 2.6626 -0.2682 -5.1837 O.3 1 noname -0.2769 4 O3 7.0739 2.4476 2.1105 O.2 1 noname -0.2472 5 N1 6.4027 8.6762 3.1424 N.3 1 noname -0.1371 6 C1 5.7839 0.4212 1.8970 C.3 1 noname 0.0677 7 C2 5.1011 0.1024 0.6465 C.2 1 noname -0.0444 8 C3 4.5941 0.6336 -1.6464 C.2 1 noname -0.0481 9 C4 5.2441 0.9371 -0.4558 C.2 1 noname -0.0418 10 C5 3.8010 -0.5046 -1.7346 C.2 1 noname -0.0323 11 C6 4.3081 -1.0357 0.5582 C.2 1 noname -0.0482 12 C7 7.1042 -0.2021 1.9032 C.3 1 noname -0.0489 13 C8 3.6580 -1.3392 -0.6323 C.2 1 noname -0.0430 14 C9 5.9356 1.9385 2.0228 C.2 1 noname 0.1616 15 C10 4.7371 1.4682 -2.7487 C.2 1 noname -0.0375 16 C11 3.1509 -0.8081 -2.9252 C.2 1 noname -0.0172 17 C12 3.2939 0.0266 -4.0275 C.2 1 noname 0.0044 18 C13 4.0870 1.1647 -3.9392 C.2 1 noname -0.0259 19 C14 4.9741 4.0661 2.1501 C.2 1 noname 0.0128 20 C15 3.8462 4.8783 2.1668 C.2 1 noname -0.0099 21 C16 6.2398 4.6323 2.2476 C.2 1 noname -0.0099 22 C17 5.2497 6.8229 2.3787 C.2 1 noname -0.0310 23 C18 3.9840 6.2567 2.2811 C.2 1 noname -0.0230 24 C19 6.3776 6.0107 2.3619 C.2 1 noname -0.0230 25 C20 3.5039 -1.0811 -5.9885 C.3 1 noname 0.0423 26 C21 5.3846 8.1716 2.4905 C.2 1 noname -0.0312 27 H1 5.1999 0.0436 2.7363 H 1 noname 0.0456 28 H2 5.8261 1.7722 -0.3911 H 1 noname 0.0632 29 H3 4.2031 -1.6482 1.3671 H 1 noname 0.0625 30 H4 7.6140 0.0359 2.8368 H 1 noname 0.0242 31 H5 6.9961 -1.2830 1.8135 H 1 noname 0.0242 32 H6 7.6882 0.1755 1.0638 H 1 noname 0.0242 33 H7 3.0760 -2.1744 -0.6971 H 1 noname 0.0629 34 H8 5.3190 2.3034 -2.6839 H 1 noname 0.0630 35 H9 2.5690 -1.6433 -2.9899 H 1 noname 0.0656 36 H10 4.1919 1.7771 -4.7481 H 1 noname 0.0650 37 H11 2.9174 4.4628 2.0952 H 1 noname 0.0650 38 H12 7.0674 4.0362 2.2353 H 1 noname 0.0650 39 H13 3.1564 6.8527 2.2934 H 1 noname 0.0630 40 H14 7.3064 6.4262 2.4335 H 1 noname 0.0630 41 H15 2.9942 -1.3191 -6.9221 H 1 noname 0.0535 42 H16 3.7357 -2.0034 -5.4558 H 1 noname 0.0535 43 H17 4.4278 -0.5449 -6.2055 H 1 noname 0.0535 44 H18 6.3483 9.6446 3.1274 H 1 noname 0.1251 45 H19 6.3845 8.3656 4.0611 H 1 noname 0.1251 @BOND 1 1 26 2 2 2 14 1 3 2 19 1 4 3 17 1 5 3 25 1 6 4 14 2 7 5 26 1 8 5 44 1 9 5 45 1 10 6 7 1 11 6 12 1 12 6 14 1 13 6 27 1 14 7 9 2 15 7 11 1 16 8 9 1 17 8 10 2 18 8 15 1 19 9 28 1 20 10 13 1 21 10 16 1 22 11 13 2 23 11 29 1 24 12 30 1 25 12 31 1 26 12 32 1 27 13 33 1 28 15 18 2 29 15 34 1 30 16 17 2 31 16 35 1 32 17 18 1 33 18 36 1 34 19 20 2 35 19 21 1 36 20 23 1 37 20 37 1 38 21 24 2 39 21 38 1 40 22 23 2 41 22 24 1 42 22 26 1 43 23 39 1 44 24 40 1 45 25 41 1 46 25 42 1 47 25 43 1 @SUBSTRUCTURE 1 noname 1