@MOLECULE 59169448 61 60 1 SMALL USER_CHARGES @ATOM 1 S1 1.4358 0.5692 0.3493 S 1 noname 0.0288 2 O1 -0.5229 1.7905 -1.6597 O.3 1 noname -0.3913 3 O2 1.8994 0.3787 1.9853 O.3 1 noname -0.1444 4 O3 1.6026 2.1329 0.0615 O.2 1 noname -0.1594 5 O4 2.4505 -0.2393 -0.5874 O.2 1 noname -0.1594 6 O5 0.3765 -8.7488 6.9452 O.3 1 noname -0.2189 7 O6 0.9575 -6.6610 7.4638 O.2 1 noname -0.2559 8 C1 -0.2757 0.0001 0.0151 C.3 1 noname 0.1189 9 C2 -0.6643 0.3815 -1.4315 C.3 1 noname 0.0755 10 C3 -0.4437 -1.5280 0.2314 C.3 1 noname -0.0291 11 C4 -2.1294 -0.0129 -1.7646 C.3 1 noname -0.0254 12 C5 -0.0975 -1.9352 1.6481 C.3 1 noname -0.0516 13 C6 -2.4970 0.3296 -3.2056 C.3 1 noname -0.0508 14 C7 -0.2936 -3.4328 1.8407 C.3 1 noname -0.0532 15 C8 -3.9437 -0.1244 -3.4575 C.3 1 noname -0.0532 16 C9 0.1265 -3.7618 3.2781 C.3 1 noname -0.0533 17 C10 -4.3174 0.2230 -4.8997 C.3 1 noname -0.0533 18 C11 -5.7690 -0.2024 -5.1784 C.3 1 noname -0.0533 19 C12 0.0169 -5.2791 3.4891 C.3 1 noname -0.0528 20 C13 -6.1380 0.1571 -6.6315 C.3 1 noname -0.0535 21 C14 0.4068 -5.6134 4.9363 C.3 1 noname -0.0439 22 C15 -7.5898 -0.2499 -6.9612 C.3 1 noname -0.0561 23 C16 0.3438 -7.1198 5.1946 C.3 1 noname 0.0335 24 C17 -8.0398 0.0739 -8.3943 C.3 1 noname -0.0654 25 C18 0.5910 -7.4749 6.5910 C.2 1 noname 0.1348 26 H1 -0.9326 0.5400 0.6875 H 1 noname 0.0551 27 H2 -0.0003 -0.1189 -2.1471 H 1 noname 0.0617 28 H3 -1.4565 -1.8752 0.0683 H 1 noname 0.0284 29 H4 0.1961 -2.0668 -0.4670 H 1 noname 0.0284 30 H5 -2.8148 0.4675 -1.0581 H 1 noname 0.0293 31 H6 -2.2748 -1.0908 -1.7132 H 1 noname 0.0293 32 H7 -0.7423 -1.3976 2.3410 H 1 noname 0.0267 33 H8 0.9447 -1.7364 1.8577 H 1 noname 0.0267 34 H9 -2.3991 1.4075 -3.3714 H 1 noname 0.0267 35 H10 -1.8143 -0.2054 -3.8792 H 1 noname 0.0267 36 H11 -1.3052 -3.7890 1.6486 H 1 noname 0.0266 37 H12 0.3757 -3.9600 1.1561 H 1 noname 0.0266 38 H13 -4.6138 0.3850 -2.7566 H 1 noname 0.0266 39 H14 -4.0392 -1.2059 -3.2991 H 1 noname 0.0266 40 H15 -0.5133 -3.2290 3.9931 H 1 noname 0.0266 41 H16 1.1635 -3.4427 3.4662 H 1 noname 0.0266 42 H17 -4.2035 1.3016 -5.0457 H 1 noname 0.0266 43 H18 -3.6331 -0.2924 -5.5817 H 1 noname 0.0266 44 H19 -6.4283 0.3136 -4.4721 H 1 noname 0.0266 45 H20 -5.8585 -1.2812 -5.0112 H 1 noname 0.0266 46 H21 -1.0166 -5.5838 3.2851 H 1 noname 0.0267 47 H22 0.6878 -5.7849 2.7835 H 1 noname 0.0267 48 H23 -1.1413 2.2020 -1.0216 H 1 noname 0.2104 49 H24 -6.0127 1.2355 -6.7610 H 1 noname 0.0266 50 H25 -5.4433 -0.3588 -7.3000 H 1 noname 0.0266 51 H26 -0.2762 -5.0849 5.6087 H 1 noname 0.0272 52 H27 1.4292 -5.2783 5.1166 H 1 noname 0.0272 53 H28 2.2579 -0.5379 2.0340 H 1 noname 0.2384 54 H29 -8.2694 0.2219 -6.2516 H 1 noname 0.0264 55 H30 -7.6687 -1.3284 -6.8241 H 1 noname 0.0264 56 H31 -0.6313 -7.5002 4.8902 H 1 noname 0.0372 57 H32 1.0381 -7.6645 4.5547 H 1 noname 0.0372 58 H33 -9.0720 -0.2480 -8.5325 H 1 noname 0.0230 59 H34 -7.9685 1.1483 -8.5634 H 1 noname 0.0230 60 H35 -7.3981 -0.4489 -9.1035 H 1 noname 0.0230 61 H36 0.5233 -8.9828 7.8846 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 53 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 54 1 54 22 55 1 55 23 25 1 56 23 56 1 57 23 57 1 58 24 58 1 59 24 59 1 60 24 60 1 @SUBSTRUCTURE 1 noname 1