@MOLECULE 71316160 46 49 1 SMALL USER_CHARGES @ATOM 1 S1 -4.0426 1.4599 -0.1323 S 1 noname 0.0314 2 O1 -3.6183 -10.2979 0.8358 O.3 1 noname -0.3924 3 O2 -5.0754 0.3589 -0.8921 O.3 1 noname -0.0862 4 O3 -4.7488 1.9935 1.3074 O.3 1 noname -0.1148 5 O4 -3.7933 2.7023 -1.0927 O.2 1 noname -0.1259 6 O5 -2.6558 0.7513 0.1884 O.2 1 noname -0.1259 7 C1 -3.4833 -7.8314 0.4810 C.3 1 noname 0.0001 8 C2 -2.2027 -6.9529 0.2112 C.3 1 noname -0.0117 9 C3 -2.7755 -9.1466 0.9620 C.3 1 noname 0.0601 10 C4 -4.3403 -7.1901 1.6286 C.3 1 noname -0.0439 11 C5 -1.2558 -7.9029 -0.5920 C.3 1 noname -0.0436 12 C6 -2.5862 -5.5891 -0.2093 C.2 1 noname -0.0686 13 C7 -1.4888 -9.2833 0.0865 C.3 1 noname -0.0258 14 C8 -3.5442 -4.8843 0.6935 C.3 1 noname 0.0055 15 C9 -4.7430 -5.7651 1.2155 C.3 1 noname -0.0419 16 C10 -4.4302 -8.0644 -0.7939 C.3 1 noname -0.0566 17 C11 -4.0095 -3.5392 0.2283 C.2 1 noname -0.0369 18 C12 -2.0969 -4.9914 -1.3192 C.2 1 noname -0.0739 19 C13 -2.4101 -3.6481 -1.7766 C.3 1 noname -0.0090 20 C14 -3.4189 -2.9300 -0.9519 C.2 1 noname -0.0293 21 C15 -4.9722 -2.7877 1.0132 C.2 1 noname -0.0362 22 C16 -3.7689 -1.5947 -1.3481 C.2 1 noname 0.0042 23 C17 -5.3286 -1.4794 0.6081 C.2 1 noname -0.0011 24 C18 -4.7278 -0.8982 -0.5439 C.2 1 noname 0.0183 25 H1 -1.6575 -6.7915 1.1681 H 1 noname 0.0355 26 H2 -2.4506 -9.0913 2.0294 H 1 noname 0.0606 27 H3 -5.2369 -7.7885 1.7903 H 1 noname 0.0273 28 H4 -3.7114 -7.1168 2.5158 H 1 noname 0.0273 29 H5 -1.5831 -7.9488 -1.6307 H 1 noname 0.0274 30 H6 -0.2131 -7.5858 -0.5775 H 1 noname 0.0274 31 H7 -1.6494 -10.0421 -0.6794 H 1 noname 0.0293 32 H8 -0.6598 -9.5676 0.7346 H 1 noname 0.0293 33 H9 -2.9378 -4.6661 1.5690 H 1 noname 0.0398 34 H10 -5.2222 -5.2646 2.0569 H 1 noname 0.0276 35 H11 -5.4278 -5.8748 0.3746 H 1 noname 0.0276 36 H12 -5.2825 -8.6798 -0.5058 H 1 noname 0.0237 37 H13 -4.7850 -7.1024 -1.1635 H 1 noname 0.0237 38 H14 -3.8660 -8.5693 -1.5780 H 1 noname 0.0237 39 H15 -1.4666 -5.5182 -1.8718 H 1 noname 0.0579 40 H16 -2.7481 -3.6865 -2.8122 H 1 noname 0.0359 41 H17 -1.5051 -3.0528 -1.8979 H 1 noname 0.0359 42 H18 -3.1355 -11.0919 1.1470 H 1 noname 0.2104 43 H19 -5.3880 -3.1989 1.8489 H 1 noname 0.0626 44 H20 -3.3508 -1.1592 -2.1703 H 1 noname 0.0653 45 H21 -6.0180 -0.9515 1.1432 H 1 noname 0.0650 46 H22 -5.5309 2.5472 1.1020 H 1 noname 0.2408 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 2 5 9 2 1 6 2 42 1 7 3 24 1 8 4 46 1 9 7 8 1 10 7 9 1 11 7 10 1 12 7 16 1 13 8 11 1 14 8 12 1 15 8 25 1 16 9 13 1 17 9 26 1 18 10 15 1 19 10 27 1 20 10 28 1 21 11 13 1 22 11 29 1 23 11 30 1 24 12 14 1 25 12 18 2 26 13 31 1 27 13 32 1 28 14 15 1 29 14 17 1 30 14 33 1 31 15 34 1 32 15 35 1 33 16 36 1 34 16 37 1 35 16 38 1 36 17 20 2 37 17 21 1 38 18 19 1 39 18 39 1 40 19 20 1 41 19 40 1 42 19 41 1 43 20 22 1 44 21 23 2 45 21 43 1 46 22 24 2 47 22 44 1 48 23 24 1 49 23 45 1 @SUBSTRUCTURE 1 noname 1