@MOLECULE 50362932 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 1.9574 3.0964 -0.3462 O.2 1 noname -0.2499 2 C1 0.8377 2.6410 -0.0275 C.2 1 noname 0.1387 3 N1 0.4016 1.3907 -0.3012 N.3 1 noname -0.0778 4 N2 -0.1128 3.3228 0.6391 N.3 1 noname -0.0857 5 C2 -0.8272 1.2722 0.2257 C.2 1 noname 0.0950 6 C3 1.0906 0.4439 -1.1227 C.3 1 noname 0.0166 7 C4 -1.1438 2.4908 0.8155 C.2 1 noname 0.0851 8 N3 -1.7826 0.3060 0.2336 N.2 1 noname -0.1999 9 C5 0.6459 0.5700 -2.6223 C.3 1 noname -0.0276 10 N4 -2.3515 2.6955 1.4174 N.2 1 noname -0.2043 11 C6 -3.0282 0.4625 0.8135 C.2 1 noname 0.0500 12 C7 1.5507 -0.2679 -3.5997 C.3 1 noname -0.0492 13 C8 -0.9187 0.3993 -2.7867 C.3 1 noname -0.0492 14 C9 -3.3009 1.7210 1.4414 C.2 1 noname 0.0381 15 C10 -3.9563 -0.6295 0.7786 C.2 1 noname -0.0125 16 C11 0.8376 -1.0036 -4.7676 C.3 1 noname -0.0530 17 C12 -1.3570 -1.0332 -3.1939 C.3 1 noname -0.0530 18 C13 -3.9905 -1.4902 -0.3746 C.2 1 noname -0.0206 19 C14 -4.8150 -0.8681 1.9111 C.2 1 noname -0.0206 20 C15 -0.5979 -1.5562 -4.4478 C.3 1 noname -0.0533 21 C16 -4.9491 -2.5426 -0.4361 C.2 1 noname -0.0162 22 C17 -5.7663 -1.9110 1.8556 C.2 1 noname -0.0162 23 C18 -5.8634 -2.6996 0.6652 C.2 1 noname -0.0137 24 C19 -7.0285 -3.5210 0.6071 C.2 1 noname 0.0948 25 O2 -7.7879 -3.8707 1.6761 O.3 1 noname -0.3315 26 C20 -7.7116 -3.9787 -0.5225 C.2 1 noname 0.0586 27 C21 -8.8973 -4.4909 1.2330 C.2 1 noname 0.0854 28 N5 -8.8453 -4.5523 -0.1066 N.2 1 noname -0.1935 29 H1 -0.0619 4.2825 0.9499 H 1 noname 0.1401 30 H2 2.1401 0.7304 -1.0561 H 1 noname 0.0443 31 H3 0.7671 -0.5299 -0.7550 H 1 noname 0.0443 32 H4 0.8400 1.5929 -2.9449 H 1 noname 0.0316 33 H5 2.2035 0.4585 -4.0839 H 1 noname 0.0270 34 H6 1.9784 -1.0625 -2.9884 H 1 noname 0.0270 35 H7 -1.3478 0.5642 -1.7984 H 1 noname 0.0270 36 H8 -1.2082 1.0393 -3.6203 H 1 noname 0.0270 37 H9 -4.2430 1.9399 1.9439 H 1 noname 0.0863 38 H10 0.6965 -0.2464 -5.5388 H 1 noname 0.0267 39 H11 1.4521 -1.8806 -4.9708 H 1 noname 0.0267 40 H12 -1.0653 -1.6837 -2.3694 H 1 noname 0.0267 41 H13 -2.4051 -0.9571 -3.4835 H 1 noname 0.0267 42 H14 -3.2923 -1.3455 -1.1991 H 1 noname 0.0629 43 H15 -4.7448 -0.2584 2.8119 H 1 noname 0.0629 44 H16 -1.2129 -1.2376 -5.2894 H 1 noname 0.0266 45 H17 -0.4503 -2.6182 -4.2519 H 1 noname 0.0266 46 H18 -4.9821 -3.2074 -1.2993 H 1 noname 0.0630 47 H19 -6.4115 -2.1030 2.7129 H 1 noname 0.0630 48 H20 -7.4074 -3.9003 -1.5662 H 1 noname 0.0868 49 H21 -9.7038 -4.8787 1.8553 H 1 noname 0.1124 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 1 29 24 26 2 30 25 27 1 31 26 28 1 32 27 28 2 33 4 29 1 34 6 30 1 35 6 31 1 36 9 32 1 37 12 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 26 48 1 53 27 49 1 @SUBSTRUCTURE 1 noname 1