@MOLECULE 72941579 61 60 1 SMALL USER_CHARGES @ATOM 1 S1 1.4067 0.5532 0.3215 S 1 noname 0.0288 2 O1 -0.6482 1.6717 -1.6031 O.3 1 noname -0.3913 3 O2 1.9170 0.2932 1.9115 O.3 1 noname -0.1444 4 O3 1.5523 2.0956 -0.0363 O.2 1 noname -0.1594 5 O4 2.3028 -0.3078 -0.6703 O.2 1 noname -0.1594 6 O5 -7.0311 -8.8141 1.2314 O.3 1 noname -0.2189 7 O6 -7.5265 -6.7023 0.6253 O.2 1 noname -0.2559 8 C1 -0.3161 0.0589 0.1559 C.3 1 noname 0.1189 9 C2 -0.7782 0.2943 -1.2836 C.3 1 noname 0.0755 10 C3 -0.4562 -1.4253 0.5002 C.3 1 noname -0.0291 11 C4 0.0842 -0.5343 -2.2379 C.3 1 noname -0.0254 12 C5 -1.9206 -1.8455 0.3594 C.3 1 noname -0.0516 13 C6 -0.3779 -0.2988 -3.6774 C.3 1 noname -0.0508 14 C7 -2.0607 -3.3297 0.7037 C.3 1 noname -0.0532 15 C8 0.4845 -1.1274 -4.6318 C.3 1 noname -0.0532 16 C9 -3.5251 -3.7499 0.5629 C.3 1 noname -0.0533 17 C10 0.0224 -0.8919 -6.0712 C.3 1 noname -0.0533 18 C11 0.8848 -1.7205 -7.0256 C.3 1 noname -0.0533 19 C12 -3.6652 -5.2340 0.9072 C.3 1 noname -0.0528 20 C13 0.4227 -1.4850 -8.4650 C.3 1 noname -0.0535 21 C14 -5.1296 -5.6542 0.7665 C.3 1 noname -0.0439 22 C15 1.2851 -2.3136 -9.4194 C.3 1 noname -0.0561 23 C16 -5.2697 -7.1384 1.1108 C.3 1 noname 0.0335 24 C17 0.8230 -2.0782 -10.8589 C.3 1 noname -0.0654 25 C18 -6.6671 -7.5394 0.9764 C.2 1 noname 0.1348 26 H1 -0.9305 0.6491 0.8358 H 1 noname 0.0551 27 H2 -1.8214 -0.0051 -1.3839 H 1 noname 0.0617 28 H3 0.1581 -2.0156 -0.1797 H 1 noname 0.0284 29 H4 -0.1271 -1.5930 1.5257 H 1 noname 0.0284 30 H5 -0.0156 -1.5916 -1.9927 H 1 noname 0.0293 31 H6 1.1274 -0.2349 -2.1377 H 1 noname 0.0293 32 H7 -2.2498 -1.6778 -0.6661 H 1 noname 0.0267 33 H8 -2.5350 -1.2552 1.0393 H 1 noname 0.0267 34 H9 -1.4211 -0.5982 -3.7777 H 1 noname 0.0267 35 H10 -0.2781 0.7585 -3.9227 H 1 noname 0.0267 36 H11 -1.4464 -3.9199 0.0238 H 1 noname 0.0266 37 H12 -1.7316 -3.4974 1.7292 H 1 noname 0.0266 38 H13 0.3847 -2.1847 -4.3865 H 1 noname 0.0266 39 H14 1.5277 -0.8280 -4.5315 H 1 noname 0.0266 40 H15 -3.8543 -3.5821 -0.4626 H 1 noname 0.0266 41 H16 -4.1395 -3.1596 1.2428 H 1 noname 0.0266 42 H17 -1.0208 -1.1913 -6.1715 H 1 noname 0.0266 43 H18 0.1222 0.1654 -6.3165 H 1 noname 0.0266 44 H19 0.7850 -2.7778 -6.7803 H 1 noname 0.0266 45 H20 1.9280 -1.4211 -6.9253 H 1 noname 0.0266 46 H21 -3.0509 -5.8243 0.2273 H 1 noname 0.0267 47 H22 -3.3360 -5.4017 1.9327 H 1 noname 0.0267 48 H23 -1.2005 2.2024 -0.9918 H 1 noname 0.2104 49 H24 -0.6205 -1.7844 -8.5653 H 1 noname 0.0266 50 H25 0.5225 -0.4277 -8.7103 H 1 noname 0.0266 51 H26 -5.4588 -5.4865 -0.2590 H 1 noname 0.0272 52 H27 -5.7440 -5.0640 1.4464 H 1 noname 0.0272 53 H28 1.1853 -3.3709 -9.1741 H 1 noname 0.0264 54 H29 2.3283 -2.0142 -9.3191 H 1 noname 0.0264 55 H30 -4.6554 -7.7286 0.4308 H 1 noname 0.0372 56 H31 -4.9405 -7.3061 2.1363 H 1 noname 0.0372 57 H32 1.4374 -2.6684 -11.5388 H 1 noname 0.0230 58 H33 -0.2202 -2.3775 -10.9591 H 1 noname 0.0230 59 H34 0.9228 -1.0208 -11.1041 H 1 noname 0.0230 60 H35 2.8954 0.3338 1.9513 H 1 noname 0.2384 61 H36 -7.9291 -9.0085 1.5723 H 1 noname 0.2213 @BOND 1 1 3 1 2 1 4 2 3 1 5 2 4 1 8 1 5 2 9 1 6 2 48 1 7 3 60 1 8 6 25 1 9 6 61 1 10 7 25 2 11 8 9 1 12 8 10 1 13 8 26 1 14 9 11 1 15 9 27 1 16 10 12 1 17 10 28 1 18 10 29 1 19 11 13 1 20 11 30 1 21 11 31 1 22 12 14 1 23 12 32 1 24 12 33 1 25 13 15 1 26 13 34 1 27 13 35 1 28 14 16 1 29 14 36 1 30 14 37 1 31 15 17 1 32 15 38 1 33 15 39 1 34 16 19 1 35 16 40 1 36 16 41 1 37 17 18 1 38 17 42 1 39 17 43 1 40 18 20 1 41 18 44 1 42 18 45 1 43 19 21 1 44 19 46 1 45 19 47 1 46 20 22 1 47 20 49 1 48 20 50 1 49 21 23 1 50 21 51 1 51 21 52 1 52 22 24 1 53 22 53 1 54 22 54 1 55 23 25 1 56 23 55 1 57 23 56 1 58 24 57 1 59 24 58 1 60 24 59 1 @SUBSTRUCTURE 1 noname 1