@MOLECULE DB02058 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 7.6994 -5.8394 0.4107 O.2 1 noname -0.3014 2 C1 7.9308 -5.4032 -0.7049 C.2 1 noname 0.0349 3 N1 8.3250 -4.1629 -0.8545 N.3 1 noname -0.0739 4 C2 8.6086 -3.6326 -2.2369 C.3 1 noname 0.0187 5 C3 8.4892 -3.2862 0.3517 C.3 1 noname 0.0187 6 C4 8.3293 -2.0996 -2.4007 C.3 1 noname 0.0164 7 C5 8.8900 -1.8118 0.0159 C.3 1 noname 0.0164 8 N2 8.1437 -1.3516 -1.1488 N.3 1 noname -0.1337 9 C6 7.2116 -0.3209 -1.0408 C.2 1 noname -0.0338 10 C7 6.1759 -0.4338 -0.0379 C.2 1 noname -0.0662 11 C8 7.3046 0.8252 -1.9049 C.2 1 noname -0.0662 12 C9 5.2269 0.6009 0.1062 C.2 1 noname -0.0597 13 C10 6.3434 1.8718 -1.7844 C.2 1 noname -0.0597 14 C11 5.3296 1.7008 -0.7907 C.2 1 noname -0.0845 15 C12 4.2224 2.6146 -0.6059 C.3 1 noname -0.0132 16 C13 3.2834 2.6548 -1.8272 C.3 1 noname 0.0546 17 C14 2.2387 3.5881 -1.5206 C.2 1 noname 0.0353 18 C15 2.4911 1.4554 -2.1496 C.2 1 noname -0.0052 19 O2 2.4638 4.8327 -1.1430 O.3 1 noname -0.2608 20 N3 1.0643 3.0912 -1.6504 N.2 1 noname -0.2050 21 C16 1.1400 1.8498 -2.0451 C.2 1 noname 0.0078 22 C17 2.8558 0.1402 -2.5814 C.2 1 noname -0.0400 23 C18 0.0661 0.9762 -2.3749 C.2 1 noname -0.0145 24 C19 1.7863 -0.7505 -2.9092 C.2 1 noname -0.0532 25 C20 0.4193 -0.3356 -2.8131 C.2 1 noname -0.0474 26 H1 7.7908 -6.0948 -1.5357 H 1 noname 0.1233 27 H2 9.6807 -3.7696 -2.3783 H 1 noname 0.0449 28 H3 7.9027 -4.1480 -2.8882 H 1 noname 0.0449 29 H4 7.4995 -3.2440 0.8066 H 1 noname 0.0449 30 H5 9.3244 -3.7182 0.9029 H 1 noname 0.0449 31 H6 9.2252 -1.6631 -2.8422 H 1 noname 0.0448 32 H7 7.3704 -2.0083 -2.9108 H 1 noname 0.0448 33 H8 8.5618 -1.1789 0.8404 H 1 noname 0.0448 34 H9 9.9363 -1.8099 -0.2896 H 1 noname 0.0448 35 H10 6.1101 -1.3049 0.6139 H 1 noname 0.0639 36 H11 8.0993 0.9001 -2.6471 H 1 noname 0.0639 37 H12 4.4530 0.5529 0.8723 H 1 noname 0.0626 38 H13 6.3816 2.7570 -2.4193 H 1 noname 0.0626 39 H14 3.6531 2.2024 0.2272 H 1 noname 0.0327 40 H15 4.6817 3.5992 -0.5179 H 1 noname 0.0327 41 H16 3.9213 2.8724 -2.6838 H 1 noname 0.0444 42 H17 2.4722 4.8797 -0.1842 H 1 noname 0.2195 43 H18 3.8984 -0.1685 -2.6571 H 1 noname 0.0626 44 H19 -0.9731 1.2953 -2.2960 H 1 noname 0.0645 45 H20 2.0171 -1.7638 -3.2381 H 1 noname 0.0622 46 H21 -0.3722 -1.0358 -3.0802 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 13 14 1 16 14 15 1 17 16 15 1 18 16 17 1 19 16 18 1 20 17 19 1 21 17 20 2 22 18 21 2 23 18 22 1 24 20 21 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 2 26 1 30 4 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 7 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 19 42 1 46 22 43 1 47 23 44 1 48 24 45 1 49 25 46 1 @SUBSTRUCTURE 1 noname 1