@MOLECULE 71587055 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 6.9361 -0.4143 -3.3839 S 1 noname 0.0201 2 O1 5.5742 -0.8871 -2.5019 O.3 1 noname -0.1046 3 O2 8.2121 -0.0961 -2.3225 O.3 1 noname -0.1168 4 O3 -2.9157 3.3830 0.6535 O.3 1 noname -0.2652 5 O4 7.3537 -1.5810 -4.3801 O.2 1 noname -0.1289 6 O5 6.5992 0.8980 -4.2162 O.2 1 noname -0.1289 7 O6 -1.9527 -0.2397 3.6772 O.3 1 noname -0.2665 8 O7 -3.4911 1.9419 2.9585 O.3 1 noname -0.2576 9 C1 3.3583 -0.1277 -1.6579 C.3 1 noname 0.0026 10 C2 2.4448 1.0687 -2.1406 C.3 1 noname -0.0116 11 C3 4.6519 0.1881 -2.4442 C.3 1 noname 0.0891 12 C4 2.6598 1.0305 -3.6728 C.3 1 noname -0.0435 13 C5 3.5606 0.0615 -0.1453 C.3 1 noname -0.0406 14 C6 4.1640 0.6593 -3.8334 C.3 1 noname -0.0237 15 C7 1.1555 1.1643 -1.4137 C.2 1 noname -0.0532 16 C8 2.2183 0.1093 0.5991 C.3 1 noname -0.0267 17 C9 2.8501 -1.6054 -1.9221 C.3 1 noname -0.0565 18 C10 1.0625 0.7037 -0.1153 C.2 1 noname -0.0426 19 C11 0.0333 1.9015 -2.0257 C.3 1 noname -0.0269 20 C12 -0.1324 0.8889 0.6398 C.2 1 noname -0.0415 21 C13 -0.7526 2.7555 -0.9952 C.3 1 noname 0.0221 22 C14 -1.0076 1.9797 0.2443 C.2 1 noname -0.0202 23 C15 -0.5012 0.1042 1.8021 C.2 1 noname -0.0251 24 C16 -2.1364 2.3433 1.0198 C.2 1 noname 0.0303 25 C17 -1.6325 0.4719 2.5755 C.2 1 noname 0.0263 26 C18 -2.4346 1.5909 2.1948 C.2 1 noname 0.0463 27 C19 -2.4250 4.5752 1.2489 C.3 1 noname 0.0424 28 C20 -1.2952 0.3154 4.8068 C.3 1 noname 0.0424 29 C21 -4.6497 1.2556 2.5079 C.3 1 noname 0.0425 30 H1 2.8689 2.0564 -1.9287 H 1 noname 0.0355 31 H2 5.2086 0.9994 -1.9925 H 1 noname 0.0629 32 H3 2.0431 0.2435 -4.1068 H 1 noname 0.0274 33 H4 2.3977 1.9680 -4.1633 H 1 noname 0.0274 34 H5 4.1092 0.9859 0.0350 H 1 noname 0.0276 35 H6 4.1724 -0.7435 0.2618 H 1 noname 0.0276 36 H7 4.2625 -0.1568 -4.5492 H 1 noname 0.0294 37 H8 4.7689 1.5121 -4.1417 H 1 noname 0.0294 38 H9 1.9574 -0.8918 0.9425 H 1 noname 0.0316 39 H10 2.3409 0.6290 1.5494 H 1 noname 0.0316 40 H11 3.5814 -2.3156 -1.5362 H 1 noname 0.0237 41 H12 1.8955 -1.7568 -1.4182 H 1 noname 0.0237 42 H13 2.7239 -1.7600 -2.9937 H 1 noname 0.0237 43 H14 -0.6452 1.1968 -2.5064 H 1 noname 0.0316 44 H15 0.3876 2.5025 -2.8632 H 1 noname 0.0316 45 H16 -1.7020 3.0673 -1.4305 H 1 noname 0.0320 46 H17 -0.2144 3.6591 -0.7089 H 1 noname 0.0320 47 H18 0.0523 -0.7117 2.0636 H 1 noname 0.0657 48 H19 -3.0542 5.4146 0.9531 H 1 noname 0.0535 49 H20 -2.4420 4.4730 2.3340 H 1 noname 0.0535 50 H21 -1.4022 4.7529 0.9166 H 1 noname 0.0535 51 H22 -1.5537 -0.2592 5.6963 H 1 noname 0.0535 52 H23 -1.6106 1.3504 4.9385 H 1 noname 0.0535 53 H24 -0.2167 0.2810 4.6527 H 1 noname 0.0535 54 H25 -5.5027 1.5391 3.1245 H 1 noname 0.0535 55 H26 -4.8481 1.5206 1.4694 H 1 noname 0.0535 56 H27 -4.4877 0.1804 2.5839 H 1 noname 0.0535 57 H28 7.8540 0.2167 -1.4656 H 1 noname 0.2408 @BOND 1 1 2 1 2 1 3 1 3 1 5 2 4 1 6 2 5 11 2 1 6 3 57 1 7 4 24 1 8 4 27 1 9 7 25 1 10 7 28 1 11 8 26 1 12 8 29 1 13 9 10 1 14 9 11 1 15 9 13 1 16 9 17 1 17 10 12 1 18 10 15 1 19 10 30 1 20 11 14 1 21 11 31 1 22 12 14 1 23 12 32 1 24 12 33 1 25 13 16 1 26 13 34 1 27 13 35 1 28 14 36 1 29 14 37 1 30 15 18 2 31 15 19 1 32 16 18 1 33 16 38 1 34 16 39 1 35 17 40 1 36 17 41 1 37 17 42 1 38 18 20 1 39 19 21 1 40 19 43 1 41 19 44 1 42 20 22 1 43 20 23 2 44 21 22 1 45 21 45 1 46 21 46 1 47 22 24 2 48 23 25 1 49 23 47 1 50 24 26 1 51 25 26 2 52 27 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 29 56 1 @SUBSTRUCTURE 1 noname 1