@MOLECULE 109374017 40 41 1 SMALL USER_CHARGES @ATOM 1 S1 -3.1333 -2.1144 -0.1921 S 1 noname -0.0457 2 O1 -2.9066 -3.3899 -1.2773 O.3 1 noname -0.1486 3 O2 -3.8353 -0.9000 -0.9407 O.2 1 noname -0.1687 4 O3 -4.0535 -2.5990 1.0106 O.2 1 noname -0.1687 5 C1 1.0659 0.7947 -0.3931 C.2 1 noname -0.0402 6 C2 0.5252 1.4062 -1.6036 C.3 1 noname 0.0136 7 C3 0.3488 -0.1985 0.2637 C.2 1 noname -0.0246 8 C4 2.8125 0.6236 1.2551 C.2 1 noname -0.0520 9 C5 4.1064 1.0554 1.7757 C.3 1 noname 0.0102 10 C6 0.8636 -0.7806 1.4162 C.2 1 noname -0.0120 11 C7 2.2978 1.2058 0.1026 C.2 1 noname -0.0611 12 C8 2.0954 -0.3696 1.9119 C.2 1 noname -0.0510 13 C9 -0.8830 -0.6095 -0.2319 C.2 1 noname 0.0345 14 C10 -0.3208 2.6238 -1.2258 C.3 1 noname -0.0587 15 C11 1.6762 1.8465 -2.5104 C.3 1 noname -0.0587 16 C12 0.1465 -1.7739 2.0730 C.2 1 noname -0.0192 17 C13 -1.6001 -1.6028 0.4249 C.2 1 noname 0.0315 18 C14 3.9012 2.2102 2.7583 C.3 1 noname -0.0587 19 C15 4.9919 1.5217 0.6185 C.3 1 noname -0.0587 20 C16 -1.0854 -2.1849 1.5773 C.2 1 noname 0.0275 21 H1 -0.0957 0.6817 -2.1305 H 1 noname 0.0346 22 H2 4.5877 0.2229 2.2889 H 1 noname 0.0346 23 H3 2.8240 1.9346 -0.3794 H 1 noname 0.0628 24 H4 2.4731 -0.7968 2.7576 H 1 noname 0.0632 25 H5 -1.2607 -0.1823 -1.0776 H 1 noname 0.0646 26 H6 1.2726 2.3030 -3.4141 H 1 noname 0.0236 27 H7 -0.7245 3.0803 -2.1295 H 1 noname 0.0236 28 H8 -1.1408 2.3101 -0.5798 H 1 noname 0.0236 29 H9 0.3001 3.3483 -0.6989 H 1 noname 0.0236 30 H10 2.2790 0.9791 -2.7795 H 1 noname 0.0236 31 H11 2.2971 2.5711 -1.9835 H 1 noname 0.0236 32 H12 0.5242 -2.2011 2.9187 H 1 noname 0.0629 33 H13 5.9579 1.8440 1.0072 H 1 noname 0.0236 34 H14 4.5106 2.3542 0.1053 H 1 noname 0.0236 35 H15 4.8671 2.5325 3.1470 H 1 noname 0.0236 36 H16 3.2703 1.8780 3.5827 H 1 noname 0.0236 37 H17 3.4199 3.0427 2.2451 H 1 noname 0.0236 38 H18 5.1381 0.6990 -0.0815 H 1 noname 0.0236 39 H19 -1.6116 -2.9138 2.0593 H 1 noname 0.0639 40 H20 -3.7768 -3.7652 -1.5266 H 1 noname 0.2388 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 17 1 5 2 40 1 6 5 6 1 7 5 7 2 8 5 11 1 9 6 14 1 10 6 15 1 11 6 21 1 12 7 10 1 13 7 13 1 14 8 9 1 15 8 11 2 16 8 12 1 17 9 18 1 18 9 19 1 19 9 22 1 20 10 12 2 21 10 16 1 22 11 23 1 23 12 24 1 24 13 17 2 25 13 25 1 26 14 27 1 27 14 28 1 28 14 29 1 29 15 26 1 30 15 30 1 31 15 31 1 32 16 20 2 33 16 32 1 34 17 20 1 35 18 35 1 36 18 36 1 37 18 37 1 38 19 33 1 39 19 34 1 40 19 38 1 41 20 39 1 @SUBSTRUCTURE 1 noname 1