@MOLECULE DB01882 31 31 1 SMALL USER_CHARGES @ATOM 1 S1 -4.4035 -4.1282 1.2526 S.3 1 noname -0.1652 2 C1 -3.1574 -3.4974 0.1171 C.3 1 noname -0.0053 3 C2 -5.3211 -5.4575 0.4582 C.3 1 noname -0.0184 4 C3 -2.3774 -2.3675 0.7922 C.3 1 noname -0.0232 5 C4 -1.3182 -1.8314 -0.1729 C.3 1 noname 0.0657 6 N1 -0.3992 -2.9090 -0.5355 N.3 1 noname -0.3228 7 C5 -0.5383 -0.7015 0.5022 C.3 1 noname 0.2228 8 O1 -1.4309 0.3452 0.8544 O.3 1 noname -0.3595 9 O2 0.0952 -1.1971 1.6725 O.3 1 noname -0.3595 10 C6 0.4725 -0.1898 -0.4188 C.2 1 noname 0.0300 11 N2 0.0989 0.3524 -1.6440 N.2 1 noname -0.2326 12 C7 1.8621 -0.2400 -0.0718 C.2 1 noname -0.0041 13 C8 1.0045 0.8580 -2.5703 C.2 1 noname 0.0026 14 C9 2.8196 0.2774 -1.0143 C.2 1 noname -0.0353 15 C10 2.4091 0.8320 -2.2724 C.2 1 noname -0.0253 16 H1 -2.4048 -4.2659 -0.0598 H 1 noname 0.0380 17 H2 -3.6474 -3.0102 -0.7259 H 1 noname 0.0380 18 H3 -5.7640 -6.0990 1.2201 H 1 noname 0.0343 19 H4 -6.1100 -5.0337 -0.1632 H 1 noname 0.0343 20 H5 -4.6451 -6.0448 -0.1632 H 1 noname 0.0343 21 H6 -3.0848 -1.5565 0.9652 H 1 noname 0.0293 22 H7 -1.8423 -2.8122 1.6313 H 1 noname 0.0293 23 H8 -1.7805 -1.4818 -1.0961 H 1 noname 0.0523 24 H9 -0.7472 -3.8489 -0.6607 H 1 noname 0.1188 25 H10 0.5838 -2.7137 -0.6607 H 1 noname 0.1188 26 H11 -1.4864 0.4103 1.8106 H 1 noname 0.2140 27 H12 0.0876 -2.1569 1.6584 H 1 noname 0.2140 28 H13 2.1818 -0.6598 0.8820 H 1 noname 0.0643 29 H14 0.6229 1.2647 -3.5068 H 1 noname 0.0839 30 H15 3.8814 0.2484 -0.7692 H 1 noname 0.0623 31 H16 3.1414 1.2214 -2.9797 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 7 8 1 8 7 9 1 9 7 10 1 10 10 11 2 11 10 12 1 12 11 13 1 13 12 14 2 14 13 15 2 15 14 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 6 24 1 25 6 25 1 26 8 26 1 27 9 27 1 28 12 28 1 29 13 29 1 30 14 30 1 31 15 31 1 @SUBSTRUCTURE 1 noname 1