@MOLECULE 50332071 40 43 1 SMALL USER_CHARGES @ATOM 1 S1 8.0950 -1.9248 1.1617 S.3 1 noname -0.1854 2 C1 6.9202 -1.5774 -0.1078 C.2 1 noname 0.0678 3 C2 7.3434 -3.3608 1.8529 C.2 1 noname 0.0415 4 C3 7.0413 -0.7413 -1.2204 C.2 1 noname 0.1438 5 C4 5.9156 -2.5403 0.0511 C.2 1 noname 0.0509 6 C5 6.1567 -3.4540 1.1056 C.2 1 noname 0.0149 7 O1 6.0265 -0.3828 -2.0209 O.3 1 noname -0.3031 8 N1 8.1820 -0.2788 -1.7319 N.2 1 noname -0.1191 9 N2 4.9089 -2.6213 -0.8670 N.3 1 noname -0.1267 10 C6 6.5563 0.3601 -2.9929 C.2 1 noname 0.1321 11 N3 7.8821 0.4005 -2.7895 N.2 1 noname -0.1335 12 C7 3.8289 -3.5285 -0.8679 C.2 1 noname 0.1322 13 C8 5.8282 1.0099 -4.0788 C.3 1 noname 0.0898 14 O2 3.5539 -4.2262 0.1321 O.2 1 noname -0.2744 15 C9 3.0113 -3.6126 -2.1602 C.3 1 noname 0.0473 16 C10 1.9872 -4.6425 -1.8738 C.2 1 noname -0.0369 17 C11 2.2107 -6.0730 -1.8514 C.2 1 noname -0.0352 18 C12 0.7142 -4.1201 -1.5182 C.2 1 noname -0.0496 19 C13 1.1024 -6.9261 -1.4389 C.2 1 noname -0.0392 20 C14 3.4596 -6.6808 -2.2022 C.2 1 noname -0.0457 21 C15 -0.3377 -4.9678 -1.1048 C.2 1 noname -0.0547 22 C16 -0.1393 -6.3681 -1.0617 C.2 1 noname -0.0470 23 C17 1.2263 -8.3446 -1.3979 C.2 1 noname -0.0473 24 C18 3.5801 -8.0975 -2.1484 C.2 1 noname -0.0566 25 C19 2.4776 -8.9091 -1.7582 C.2 1 noname -0.0569 26 H1 7.5787 -4.0870 2.6310 H 1 noname 0.0740 27 H2 5.4284 -4.2297 1.3421 H 1 noname 0.0648 28 H3 4.9687 -1.9465 -1.6161 H 1 noname 0.1371 29 H4 5.3923 0.2513 -4.7289 H 1 noname 0.0318 30 H5 5.0352 1.6317 -3.6634 H 1 noname 0.0318 31 H6 6.5135 1.6317 -4.6547 H 1 noname 0.0318 32 H7 2.4903 -2.6655 -2.3002 H 1 noname 0.0411 33 H8 3.6539 -4.0031 -2.9493 H 1 noname 0.0411 34 H9 0.5407 -3.0449 -1.5637 H 1 noname 0.0625 35 H10 4.3101 -6.0711 -2.5071 H 1 noname 0.0629 36 H11 -1.2999 -4.5424 -0.8198 H 1 noname 0.0622 37 H12 -0.9487 -7.0214 -0.7357 H 1 noname 0.0629 38 H13 0.3904 -8.9777 -1.1003 H 1 noname 0.0629 39 H14 4.5287 -8.5667 -2.4092 H 1 noname 0.0622 40 H15 2.5947 -9.9925 -1.7347 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 6 1 10 7 10 1 11 8 11 1 12 9 12 1 13 10 13 1 14 10 11 2 15 12 14 2 16 12 15 1 17 15 16 1 18 16 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 21 1 23 19 22 1 24 19 23 2 25 20 24 1 26 21 22 2 27 23 25 1 28 24 25 2 29 3 26 1 30 6 27 1 31 9 28 1 32 13 29 1 33 13 30 1 34 13 31 1 35 15 32 1 36 15 33 1 37 18 34 1 38 20 35 1 39 21 36 1 40 22 37 1 41 23 38 1 42 24 39 1 43 25 40 1 @SUBSTRUCTURE 1 noname 1