@MOLECULE 71587214 58 57 1 SMALL USER_CHARGES @ATOM 1 S1 2.3550 -1.0302 0.4387 S 1 noname 0.0294 2 O1 2.0871 -1.5209 2.0564 O.3 1 noname -0.1441 3 O2 2.5015 -2.3999 -0.3903 O.2 1 noname -0.1590 4 O3 3.6950 -0.1746 0.3501 O.2 1 noname -0.1590 5 O4 -4.1767 8.5204 0.5361 O.3 1 noname -0.2189 6 O5 -2.0198 8.2041 1.1021 O.2 1 noname -0.2559 7 C1 0.7595 1.3594 0.2578 C.3 1 noname -0.0281 8 C2 0.8338 -0.1551 -0.0902 C.3 1 noname 0.1112 9 C3 -0.6143 2.0322 0.0126 C.3 1 noname -0.0514 10 C4 -0.5341 3.5107 0.3979 C.3 1 noname -0.0532 11 C5 -3.3551 -2.7192 -0.0745 C.3 1 noname -0.0530 12 C6 -1.8908 4.1751 0.1557 C.3 1 noname -0.0528 13 C7 -3.7636 -2.9517 1.3815 C.3 1 noname -0.0533 14 C8 -2.0350 -1.9468 -0.1167 C.3 1 noname -0.0498 15 C9 -5.0837 -3.7241 1.4237 C.3 1 noname -0.0533 16 C10 -1.6269 -1.7146 -1.5712 C.3 1 noname -0.0350 17 C11 0.6060 -0.3877 -1.5025 C.2 1 noname -0.0730 18 C12 -1.8106 5.6537 0.5410 C.3 1 noname -0.0439 19 C13 -5.4922 -3.9567 2.8797 C.3 1 noname -0.0535 20 C14 -0.4389 -1.0214 -2.0638 C.2 1 noname -0.0795 21 C15 -6.8122 -4.7291 2.9219 C.3 1 noname -0.0561 22 C16 -3.1673 6.3181 0.2988 C.3 1 noname 0.0335 23 C17 -7.2208 -4.9616 4.3779 C.3 1 noname -0.0654 24 C18 -3.0908 7.7290 0.6666 C.2 1 noname 0.1348 25 H1 1.0570 1.5087 1.2957 H 1 noname 0.0286 26 H2 1.4885 1.8972 -0.3482 H 1 noname 0.0286 27 H3 0.1066 -0.6558 0.5436 H 1 noname 0.0569 28 H4 -1.3738 1.5392 0.6194 H 1 noname 0.0267 29 H5 -0.8784 1.9452 -1.0414 H 1 noname 0.0267 30 H6 -0.2699 3.5976 1.4518 H 1 noname 0.0266 31 H7 0.2254 4.0036 -0.2089 H 1 noname 0.0266 32 H8 -4.1293 -2.1434 -0.5816 H 1 noname 0.0267 33 H9 -3.2302 -3.6796 -0.5746 H 1 noname 0.0267 34 H10 -2.6503 3.6822 0.7625 H 1 noname 0.0267 35 H11 -2.1550 4.0882 -0.8982 H 1 noname 0.0267 36 H12 -3.8885 -1.9913 1.8817 H 1 noname 0.0266 37 H13 -2.9894 -3.5275 1.8886 H 1 noname 0.0266 38 H14 -2.1599 -0.9864 0.3835 H 1 noname 0.0270 39 H15 -1.2608 -2.5226 0.3904 H 1 noname 0.0270 40 H16 -5.8579 -3.1484 0.9166 H 1 noname 0.0266 41 H17 -4.9588 -4.6845 0.9236 H 1 noname 0.0266 42 H18 -2.4969 -1.3981 -2.1465 H 1 noname 0.0309 43 H19 -1.5089 -2.7151 -1.9873 H 1 noname 0.0309 44 H20 1.2693 -0.0302 -2.1470 H 1 noname 0.0589 45 H21 -1.5464 5.7406 1.5950 H 1 noname 0.0272 46 H22 -1.0511 6.1466 -0.0658 H 1 noname 0.0272 47 H23 -5.6170 -2.9963 3.3799 H 1 noname 0.0266 48 H24 -4.7179 -4.5324 3.3868 H 1 noname 0.0266 49 H25 -0.4236 -1.0392 -3.0524 H 1 noname 0.0573 50 H26 -7.5865 -4.1533 2.4148 H 1 noname 0.0264 51 H27 -6.6874 -5.6895 2.4218 H 1 noname 0.0264 52 H28 -3.9268 5.8252 0.9057 H 1 noname 0.0372 53 H29 -3.4315 6.2312 -0.7551 H 1 noname 0.0372 54 H30 -8.1612 -5.5118 4.4080 H 1 noname 0.0230 55 H31 -7.3456 -4.0012 4.8781 H 1 noname 0.0230 56 H32 -6.4465 -5.5374 4.8850 H 1 noname 0.0230 57 H33 2.0129 -0.7296 2.6297 H 1 noname 0.2384 58 H34 -4.0669 9.4758 0.3476 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 8 1 5 2 57 1 6 5 24 1 7 5 58 1 8 6 24 2 9 7 8 1 10 7 9 1 11 7 25 1 12 7 26 1 13 8 17 1 14 8 27 1 15 9 10 1 16 9 28 1 17 9 29 1 18 10 12 1 19 10 30 1 20 10 31 1 21 11 13 1 22 11 14 1 23 11 32 1 24 11 33 1 25 12 18 1 26 12 34 1 27 12 35 1 28 13 15 1 29 13 36 1 30 13 37 1 31 14 16 1 32 14 38 1 33 14 39 1 34 15 19 1 35 15 40 1 36 15 41 1 37 16 20 1 38 16 42 1 39 16 43 1 40 17 20 2 41 17 44 1 42 18 22 1 43 18 45 1 44 18 46 1 45 19 21 1 46 19 47 1 47 19 48 1 48 20 49 1 49 21 23 1 50 21 50 1 51 21 51 1 52 22 24 1 53 22 52 1 54 22 53 1 55 23 54 1 56 23 55 1 57 23 56 1 @SUBSTRUCTURE 1 noname 1