@MOLECULE DB07560 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -4.1832 -1.9073 1.9038 O.2 1 noname -0.2950 2 C1 -4.4513 -2.5169 0.8460 C.2 1 noname 0.0421 3 N1 -3.6662 -2.5107 -0.3769 N.3 1 noname -0.0709 4 C2 -5.6634 -3.4067 0.5956 C.3 1 noname 0.0327 5 C3 -2.3974 -1.8422 -0.1523 C.3 1 noname 0.0903 6 C4 -6.6038 -3.3315 1.8561 C.3 1 noname -0.0421 7 C5 -5.1934 -4.8290 0.1071 C.3 1 noname -0.0421 8 C6 -2.6110 -0.6538 -1.0584 C.2 1 noname 0.1382 9 C7 -1.2461 -2.7574 -0.6072 C.3 1 noname -0.0227 10 C8 -7.2796 -4.6898 2.2210 C.3 1 noname -0.0525 11 C9 -5.0617 -5.8530 1.2595 C.3 1 noname -0.0525 12 O2 -3.6775 -0.5284 -1.6982 O.2 1 noname -0.2696 13 N2 -1.5874 0.3158 -1.1732 N.3 1 noname -0.1331 14 C10 -1.2840 -4.0607 0.1933 C.3 1 noname -0.0608 15 C11 0.0905 -2.0518 -0.3700 C.3 1 noname -0.0608 16 C12 -6.3348 -5.9348 2.1536 C.3 1 noname -0.0532 17 C13 -1.6270 1.3283 -2.0806 C.2 1 noname -0.0022 18 C14 -0.8845 2.4829 -1.6813 C.2 1 noname -0.0022 19 C15 -2.3817 1.2621 -3.3094 C.2 1 noname -0.0022 20 C16 -0.9549 3.6305 -2.5284 C.2 1 noname 0.0043 21 C17 -2.4200 2.4279 -4.1200 C.2 1 noname 0.0043 22 N3 -1.7194 3.5270 -3.6746 N.2 1 noname -0.2557 23 H1 -3.9599 -2.9128 -1.2556 H 1 noname 0.1318 24 H2 -6.2651 -3.0357 -0.2341 H 1 noname 0.0397 25 H3 -2.1809 -1.5838 0.8843 H 1 noname 0.0569 26 H4 -5.9574 -3.0885 2.6994 H 1 noname 0.0274 27 H5 -7.4190 -2.6612 1.5834 H 1 noname 0.0274 28 H6 -5.9867 -5.2101 -0.5359 H 1 noname 0.0274 29 H7 -4.1859 -4.7001 -0.2885 H 1 noname 0.0274 30 H8 -1.3511 -2.9832 -1.6684 H 1 noname 0.0318 31 H9 -7.5722 -4.5990 3.2671 H 1 noname 0.0267 32 H10 -8.0378 -4.8541 1.4553 H 1 noname 0.0267 33 H11 -4.9639 -6.8280 0.7821 H 1 noname 0.0267 34 H12 -4.2646 -5.4781 1.9015 H 1 noname 0.0267 35 H13 -0.7780 0.2832 -0.5700 H 1 noname 0.1371 36 H14 -1.2773 -3.8328 1.2592 H 1 noname 0.0234 37 H15 -2.1903 -4.6132 -0.0544 H 1 noname 0.0234 38 H16 -0.4111 -4.6648 -0.0544 H 1 noname 0.0234 39 H17 0.2670 -1.9586 0.7016 H 1 noname 0.0234 40 H18 0.8939 -2.6341 -0.8212 H 1 noname 0.0234 41 H19 0.0629 -1.0600 -0.8212 H 1 noname 0.0234 42 H20 -5.9540 -6.0532 3.1680 H 1 noname 0.0266 43 H21 -6.9397 -6.7218 1.7032 H 1 noname 0.0266 44 H22 -0.2891 2.4881 -0.7683 H 1 noname 0.0655 45 H23 -2.9074 0.3579 -3.6165 H 1 noname 0.0655 46 H24 -0.4372 4.5635 -2.3054 H 1 noname 0.0839 47 H25 -2.9722 2.4777 -5.0584 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 10 16 1 16 11 16 1 17 13 17 1 18 17 18 2 19 17 19 1 20 18 20 1 21 19 21 2 22 20 22 2 23 21 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 15 41 1 43 16 42 1 44 16 43 1 45 18 44 1 46 19 45 1 47 20 46 1 48 21 47 1 @SUBSTRUCTURE 1 noname 1