@MOLECULE DB01146 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2280 -1.9741 0.9558 O.3 1 noname -0.3653 2 C1 0.1630 -3.2164 0.3088 C.3 1 noname 0.0613 3 C2 -1.4173 -1.4025 0.3061 C.3 1 noname 0.1080 4 C3 1.6739 -3.5145 0.5441 C.3 1 noname -0.0138 5 C4 -0.8504 -4.3878 0.5406 C.3 1 noname -0.0138 6 C5 -1.2722 -1.2309 -1.1798 C.2 1 noname -0.0404 7 C6 -1.9606 -0.2296 1.0677 C.2 1 noname -0.0404 8 C7 2.0280 -4.9969 0.8578 C.3 1 noname 0.0004 9 C8 -0.4077 -5.3161 1.6912 C.3 1 noname 0.0004 10 C9 -0.0498 -0.6893 -1.7227 C.2 1 noname -0.0477 11 C10 -2.3792 -1.5825 -2.0289 C.2 1 noname -0.0477 12 C11 -2.2028 -0.3818 2.4798 C.2 1 noname -0.0477 13 C12 -2.2675 1.0266 0.4213 C.2 1 noname -0.0477 14 N1 0.9982 -5.8176 1.5745 N.3 1 noname -0.3061 15 C13 0.0469 -0.4547 -3.1237 C.2 1 noname -0.0580 16 C14 -2.2843 -1.3420 -3.4355 C.2 1 noname -0.0580 17 C15 -2.6971 0.7212 3.2507 C.2 1 noname -0.0580 18 C16 -2.7652 2.1321 1.1681 C.2 1 noname -0.0580 19 C17 1.4987 -6.1782 2.9000 C.3 1 noname -0.0133 20 C18 -1.0756 -0.7745 -3.9518 C.2 1 noname -0.0610 21 C19 -2.9563 1.9564 2.5737 C.2 1 noname -0.0610 22 H1 0.0616 -2.9995 -0.7546 H 1 noname 0.0604 23 H2 -2.1951 -2.1626 0.3795 H 1 noname 0.0707 24 H3 2.1646 -3.2938 -0.4039 H 1 noname 0.0306 25 H4 1.9439 -2.9562 1.4405 H 1 noname 0.0306 26 H5 -1.7839 -3.9295 0.8673 H 1 noname 0.0306 27 H6 -0.8297 -4.9984 -0.3621 H 1 noname 0.0306 28 H7 2.1363 -5.4875 -0.1095 H 1 noname 0.0431 29 H8 2.8707 -4.9612 1.5482 H 1 noname 0.0431 30 H9 -0.4188 -4.7085 2.5961 H 1 noname 0.0431 31 H10 -1.0337 -6.2059 1.6246 H 1 noname 0.0431 32 H11 0.7973 -0.4583 -1.0769 H 1 noname 0.0626 33 H12 -3.2820 -2.0273 -1.6102 H 1 noname 0.0626 34 H13 -2.0110 -1.3373 2.9679 H 1 noname 0.0626 35 H14 -2.1205 1.1428 -0.6525 H 1 noname 0.0626 36 H15 0.9592 -0.0399 -3.5524 H 1 noname 0.0622 37 H16 -3.1142 -1.5855 -4.0988 H 1 noname 0.0622 38 H17 -2.8711 0.6233 4.3222 H 1 noname 0.0622 39 H18 -2.9921 3.0803 0.6806 H 1 noname 0.0622 40 H19 1.5335 -7.2637 2.9923 H 1 noname 0.0394 41 H20 2.5004 -5.7698 3.0337 H 1 noname 0.0394 42 H21 0.8352 -5.7698 3.6624 H 1 noname 0.0394 43 H22 -1.0069 -0.5775 -5.0217 H 1 noname 0.0622 44 H23 -3.3165 2.8041 3.1565 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 2 12 7 13 1 13 8 14 1 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 1 18 13 18 2 19 14 19 1 20 15 20 2 21 16 20 1 22 17 21 2 23 18 21 1 24 2 22 1 25 3 23 1 26 4 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 11 33 1 36 12 34 1 37 13 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 19 41 1 44 19 42 1 45 20 43 1 46 21 44 1 @SUBSTRUCTURE 1 noname 1