@MOLECULE 119026160 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 4.0819 -0.6433 -1.5394 O.3 1 noname -0.3910 2 O2 5.7171 -2.4558 3.1493 O.3 1 noname -0.3959 3 N1 1.0996 -0.7187 -0.2855 N.3 1 noname 0.0218 4 N2 -2.4445 2.1620 -0.7254 N.3 1 noname -0.0904 5 N3 -1.0483 -0.5117 -0.8343 N.2 1 noname -0.2285 6 N4 1.5233 1.6319 0.3270 N.2 1 noname -0.2630 7 N5 -0.3754 2.9971 0.0655 N.2 1 noname -0.2748 8 N6 1.6445 3.9189 0.8583 N.3 1 noname -0.0796 9 C1 2.3510 -1.3713 -0.0220 C.3 1 noname -0.0179 10 C2 3.9154 -2.2007 1.5698 C.3 1 noname -0.0137 11 C3 2.4498 -1.8033 1.4438 C.3 1 noname -0.0264 12 C4 3.6410 -0.5556 -0.1924 C.3 1 noname 0.0734 13 C5 4.6858 -1.1892 0.7285 C.3 1 noname -0.0201 14 C6 -3.1567 2.6487 0.3899 C.3 1 noname 0.0129 15 C7 -4.6194 2.8746 0.0019 C.3 1 noname -0.0359 16 C8 -4.2227 1.6300 0.7984 C.3 1 noname -0.0359 17 C9 4.3513 -2.0854 3.0319 C.3 1 noname 0.0462 18 C10 0.7735 0.5731 -0.1196 C.2 1 noname 0.1214 19 C11 -0.5703 0.6905 -0.4762 C.2 1 noname -0.0267 20 C12 -0.0197 -1.3697 -0.7062 C.2 1 noname -0.0426 21 C13 -1.1634 1.9641 -0.3857 C.2 1 noname 0.0678 22 C14 0.9428 2.8634 0.4235 C.2 1 noname 0.0787 23 H1 2.4770 -2.2241 -0.6987 H 1 noname 0.0537 24 H2 4.0515 -3.1943 1.1427 H 1 noname 0.0328 25 H3 1.8207 -2.6781 1.6080 H 1 noname 0.0290 26 H4 2.2384 -0.9553 2.0953 H 1 noname 0.0290 27 H5 3.4547 0.4649 0.1421 H 1 noname 0.0620 28 H6 5.1093 -0.4234 1.3785 H 1 noname 0.0297 29 H7 5.4696 -1.7113 0.1796 H 1 noname 0.0297 30 H8 -2.7711 3.4098 1.0682 H 1 noname 0.0468 31 H9 -4.4789 1.7735 1.8481 H 1 noname 0.0283 32 H10 -5.0641 3.6092 0.6733 H 1 noname 0.0283 33 H11 -4.0991 0.6738 0.2901 H 1 noname 0.0283 34 H12 -4.8452 2.6897 -1.0483 H 1 noname 0.0283 35 H13 3.7412 -2.7476 3.6462 H 1 noname 0.0566 36 H14 4.2235 -1.0568 3.3690 H 1 noname 0.0566 37 H15 -2.8348 1.3234 -1.0175 H 1 noname 0.1300 38 H16 3.3891 -0.2867 -2.1338 H 1 noname 0.2105 39 H17 -0.0714 -2.3702 -0.8981 H 1 noname 0.1016 40 H18 5.9963 -2.3819 4.0857 H 1 noname 0.2100 41 H19 1.0767 4.7053 0.8621 H 1 noname 0.1273 42 H20 1.9640 3.7464 1.7578 H 1 noname 0.1273 @BOND 1 12 1 1 2 1 38 1 3 2 17 1 4 2 40 1 5 9 3 1 6 3 18 1 7 3 20 1 8 4 14 1 9 4 21 1 10 4 37 1 11 5 19 1 12 5 20 2 13 6 18 2 14 6 22 1 15 7 21 1 16 7 22 2 17 8 22 1 18 8 41 1 19 8 42 1 20 9 11 1 21 9 12 1 22 9 23 1 23 10 11 1 24 10 13 1 25 10 17 1 26 10 24 1 27 11 25 1 28 11 26 1 29 12 13 1 30 12 27 1 31 13 28 1 32 13 29 1 33 14 15 1 34 14 16 1 35 14 30 1 36 15 16 1 37 15 32 1 38 15 34 1 39 16 31 1 40 16 33 1 41 17 35 1 42 17 36 1 43 18 19 1 44 19 21 2 45 20 39 1 @SUBSTRUCTURE 1 noname 1