@MOLECULE 4311-88-0 31 33 1 SMALL USER_CHARGES @ATOM 1 C1 -4.7658 4.7989 -1.7289 C.3 1 noname 0.0011 2 N1 -3.7383 3.7980 -1.7336 N.3 1 noname 0.0486 3 C2 -3.8308 2.5500 -1.2212 C.2 1 noname 0.0839 4 O1 -4.8574 2.0457 -0.7085 O.2 1 noname -0.2832 5 C3 -2.5475 1.8421 -1.3339 C.3 1 noname 0.0915 6 C4 -1.9158 1.5279 0.0495 C.3 1 noname -0.0016 7 C5 -0.5650 0.9295 -0.0404 C.2 1 noname -0.0315 8 C6 0.6498 1.6213 -0.0168 C.2 1 noname -0.1057 9 N2 1.6705 0.7463 -0.0496 N.2 1 noname -0.0759 10 C7 1.1729 -0.4973 -0.1059 C.2 1 noname -0.0886 11 C8 1.8397 -1.7347 -0.1404 C.2 1 noname -0.0441 12 C9 1.0642 -2.9130 -0.1849 C.2 1 noname -0.0512 13 C10 -0.3478 -2.8418 -0.2025 C.2 1 noname -0.0540 14 C11 -1.0033 -1.5912 -0.1736 C.2 1 noname -0.0400 15 C12 -0.2214 -0.4214 -0.1148 C.2 1 noname -0.0322 16 N3 -1.8241 2.8332 -2.0396 N.3 1 noname -0.1097 17 C13 -2.5190 3.9286 -2.2340 C.2 1 noname -0.0471 18 S1 -1.8633 5.2868 -3.0249 S.2 1 noname -0.1196 19 H1 -5.0236 5.0501 -0.7000 H 1 noname 0.0404 20 H2 -4.4063 5.6911 -2.2415 H 1 noname 0.0404 21 H3 -5.6483 4.4161 -2.2415 H 1 noname 0.0404 22 H4 -2.5965 0.8963 -1.8735 H 1 noname 0.0569 23 H5 -1.7679 2.4834 0.5528 H 1 noname 0.0338 24 H6 -2.5348 0.7588 0.5113 H 1 noname 0.0338 25 H7 0.7838 2.7023 0.0220 H 1 noname 0.0792 26 H8 2.6518 0.9847 -0.0343 H 1 noname 0.1522 27 H9 2.9287 -1.7794 -0.1329 H 1 noname 0.0642 28 H10 1.5588 -3.8841 -0.2057 H 1 noname 0.0623 29 H11 -0.9359 -3.7588 -0.2387 H 1 noname 0.0622 30 H12 -2.0913 -1.5301 -0.1963 H 1 noname 0.0629 31 H13 -0.8762 2.7636 -2.3813 H 1 noname 0.1308 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 6 7 1 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 7 15 ar 16 10 15 ar 17 5 16 1 18 16 17 1 19 2 17 1 20 17 18 2 21 1 19 1 22 1 20 1 23 1 21 1 24 5 22 1 25 6 23 1 26 6 24 1 27 8 25 1 28 9 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 16 31 1 @SUBSTRUCTURE 1 noname 1