@MOLECULE 76964920 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 0.9503 2.5407 0.1122 S.3 1 noname -0.1201 2 S2 3.8373 1.3115 0.3426 S 1 noname -0.0902 3 O1 -2.5809 1.7348 -1.7996 O.3 1 noname -0.2949 4 O2 3.9329 2.0689 1.7373 O.2 1 noname -0.1930 5 O3 4.7681 2.0399 -0.7210 O.2 1 noname -0.1930 6 O4 3.6789 -2.4886 -1.4509 O.3 1 noname -0.2098 7 N1 3.0947 -1.5146 -0.8939 N.2 1 noname -0.2044 8 N2 4.3588 -0.3284 0.5391 N.3 1 noname -0.0050 9 N3 -1.8269 3.7130 -1.2165 N.2 1 noname -0.1382 10 N4 -3.4188 2.6145 -2.2630 N.2 1 noname -0.1359 11 C1 0.4167 -0.9349 -3.3923 C.3 1 noname -0.0316 12 C2 -0.5286 -0.2186 -2.3802 C.3 1 noname 0.0312 13 C3 1.9440 -0.9681 -3.0590 C.3 1 noname -0.0043 14 C4 -0.0911 -2.3650 -3.5516 C.3 1 noname -0.0500 15 C5 0.1678 0.6172 -1.3429 C.2 1 noname 0.0652 16 C6 1.5440 0.3885 -1.0376 C.2 1 noname 0.0854 17 C7 2.2942 -0.7831 -1.5646 C.2 1 noname 0.0741 18 C8 -1.5263 -2.3405 -4.0813 C.3 1 noname -0.0559 19 C9 -0.3749 1.8043 -0.7918 C.2 1 noname 0.0772 20 C10 2.1994 1.3329 -0.2141 C.2 1 noname 0.1282 21 C11 -2.0354 -3.7744 -4.2411 C.3 1 noname -0.0654 22 C12 -1.5826 2.4010 -1.1774 C.2 1 noname 0.1641 23 C13 -2.9696 3.8352 -1.9200 C.2 1 noname 0.1233 24 C14 -3.6200 5.0979 -2.2579 C.3 1 noname 0.0825 25 H1 0.2858 -0.4239 -4.3466 H 1 noname 0.0310 26 H2 -1.2429 0.3989 -2.9248 H 1 noname 0.0319 27 H3 -1.0763 -0.9879 -1.8358 H 1 noname 0.0319 28 H4 2.3745 -1.9021 -3.4201 H 1 noname 0.0336 29 H5 2.3459 -0.0924 -3.5685 H 1 noname 0.0336 30 H6 -0.0691 -2.8681 -2.5850 H 1 noname 0.0269 31 H7 0.5466 -2.9007 -4.2547 H 1 noname 0.0269 32 H8 -2.1640 -1.8047 -3.3782 H 1 noname 0.0264 33 H9 -1.5483 -1.8373 -5.0480 H 1 noname 0.0264 34 H10 -3.0579 -3.7570 -4.6185 H 1 noname 0.0230 35 H11 -2.0134 -4.2776 -3.2744 H 1 noname 0.0230 36 H12 -1.3977 -4.3102 -4.9442 H 1 noname 0.0230 37 H13 3.5427 -0.9410 0.5952 H 1 noname 0.1404 38 H14 4.9350 -0.6007 -0.2598 H 1 noname 0.1404 39 H15 4.2532 -2.9415 -0.7986 H 1 noname 0.2481 40 H16 -3.8792 5.6295 -1.3423 H 1 noname 0.0313 41 H17 -4.5255 4.8983 -2.8309 H 1 noname 0.0313 42 H18 -2.9409 5.7087 -2.8527 H 1 noname 0.0313 @BOND 1 1 19 1 2 1 20 1 3 2 4 2 4 2 5 2 5 2 8 1 6 2 20 1 7 3 10 1 8 3 22 1 9 6 7 1 10 6 39 1 11 7 17 2 12 8 37 1 13 8 38 1 14 9 22 2 15 9 23 1 16 10 23 2 17 11 12 1 18 11 13 1 19 11 14 1 20 11 25 1 21 12 15 1 22 12 26 1 23 12 27 1 24 13 17 1 25 13 28 1 26 13 29 1 27 14 18 1 28 14 30 1 29 14 31 1 30 15 16 1 31 15 19 2 32 16 17 1 33 16 20 2 34 18 21 1 35 18 32 1 36 18 33 1 37 19 22 1 38 21 34 1 39 21 35 1 40 21 36 1 41 23 24 1 42 24 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1