@MOLECULE 71587057 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 2.5298 -0.3748 0.9042 S.3 1 noname -0.1316 2 O1 -1.6419 1.3466 1.4790 O.2 1 noname -0.2864 3 O2 -2.1516 -1.7688 1.9321 O.3 1 noname -0.2134 4 O3 -0.6331 -3.4045 1.8208 O.2 1 noname -0.2489 5 O4 2.6293 2.9190 -0.7739 O.2 1 noname -0.2885 6 N1 0.1095 -0.1560 0.9608 N.3 1 noname -0.0432 7 N2 1.2888 2.5212 0.9694 N.3 1 noname -0.0635 8 N3 2.6641 4.9365 1.9390 N.3 1 noname -0.3166 9 C1 1.0757 0.2530 0.0122 C.3 1 noname 0.0887 10 C2 1.7169 -1.6584 1.9290 C.3 1 noname 0.0376 11 C3 0.2311 -1.1736 1.9629 C.3 1 noname 0.1181 12 C4 0.4540 1.6676 0.1832 C.3 1 noname 0.1135 13 C5 -0.5812 0.9723 0.9446 C.2 1 noname 0.0603 14 C6 2.2971 -1.6240 3.3443 C.3 1 noname -0.0486 15 C7 1.8049 -3.0157 1.2282 C.3 1 noname -0.0486 16 C8 -0.8585 -2.1783 1.8941 C.2 1 noname 0.1448 17 C9 2.4170 3.1035 0.4371 C.2 1 noname 0.0519 18 C10 3.4181 3.8991 1.2037 C.3 1 noname 0.1045 19 C11 4.6258 4.5449 0.5079 C.2 1 noname -0.0438 20 C12 5.5352 5.2797 1.3439 C.2 1 noname -0.0499 21 C13 4.9655 4.5005 -0.8967 C.2 1 noname -0.0499 22 C14 6.6735 5.9499 0.8289 C.2 1 noname -0.0586 23 C15 6.1023 5.1630 -1.4201 C.2 1 noname -0.0586 24 C16 6.9516 5.8916 -0.5595 C.2 1 noname -0.0611 25 H1 0.9528 -0.1684 -0.9880 H 1 noname 0.0611 26 H2 0.1032 -0.6915 2.9427 H 1 noname 0.0595 27 H3 0.0644 2.1367 -0.7148 H 1 noname 0.0592 28 H4 1.3198 -3.7740 1.8427 H 1 noname 0.0245 29 H5 1.3058 -2.9581 0.2609 H 1 noname 0.0245 30 H6 2.8517 -3.2818 1.0817 H 1 noname 0.0245 31 H7 1.8136 -2.3875 3.9539 H 1 noname 0.0245 32 H8 2.1220 -0.6426 3.7850 H 1 noname 0.0245 33 H9 3.3689 -1.8175 3.3025 H 1 noname 0.0245 34 H10 1.0441 2.6286 1.9040 H 1 noname 0.1319 35 H11 -2.8459 -2.2959 1.4844 H 1 noname 0.2213 36 H12 3.8173 3.1931 1.9425 H 1 noname 0.0611 37 H13 1.9955 4.4892 2.5694 H 1 noname 0.1194 38 H14 2.1619 5.5282 1.2740 H 1 noname 0.1194 39 H15 5.3539 5.3291 2.3429 H 1 noname 0.0626 40 H16 4.4273 4.0099 -1.5776 H 1 noname 0.0626 41 H17 7.2887 6.4708 1.4539 H 1 noname 0.0622 42 H18 6.3073 5.1137 -2.4180 H 1 noname 0.0622 43 H19 7.7657 6.3764 -0.9372 H 1 noname 0.0622 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 35 1 6 4 16 2 7 5 17 2 8 6 9 1 9 6 11 1 10 6 13 1 11 12 7 1 12 7 17 1 13 7 34 1 14 18 8 1 15 8 37 1 16 8 38 1 17 9 12 1 18 9 25 1 19 10 11 1 20 10 14 1 21 10 15 1 22 11 16 1 23 11 26 1 24 12 13 1 25 12 27 1 26 14 31 1 27 14 32 1 28 14 33 1 29 15 28 1 30 15 29 1 31 15 30 1 32 17 18 1 33 18 19 1 34 18 36 1 35 19 20 2 36 19 21 1 37 20 22 1 38 20 39 1 39 21 23 2 40 21 40 1 41 22 24 2 42 22 41 1 43 23 24 1 44 23 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1