@MOLECULE DB01542 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6040 -0.9822 -3.1406 O.2 1 noname -0.2534 2 C1 -1.3453 -0.5854 -1.9838 C.2 1 noname 0.1431 3 O2 -0.8151 -1.4373 -1.0807 O.3 1 noname -0.1986 4 C2 -1.6166 0.7995 -1.6095 C.3 1 noname 0.0309 5 C3 -0.5171 -0.9800 0.2523 C.3 1 noname 0.1084 6 C4 -3.1098 1.0892 -1.7744 C.3 1 noname -0.0560 7 C5 0.4986 0.1560 0.0625 C.2 1 noname -0.0406 8 C6 0.1711 -2.0551 1.1715 C.3 1 noname 0.0090 9 C7 -1.9716 -0.8471 0.8491 C.3 1 noname -0.0058 10 C8 1.5939 -0.0848 -0.8645 C.2 1 noname -0.0478 11 C9 0.5591 1.3657 0.8531 C.2 1 noname -0.0478 12 C10 -0.5146 -3.4478 1.0806 C.3 1 noname 0.0041 13 C11 0.1534 -1.5717 2.6230 C.3 1 noname -0.0281 14 C12 -2.7625 -2.2208 0.8083 C.3 1 noname 0.0010 15 C13 2.7392 0.7620 -0.9498 C.2 1 noname -0.0580 16 C14 1.6972 2.2436 0.7913 C.2 1 noname -0.0580 17 N1 -1.9955 -3.4236 1.2718 N.3 1 noname -0.3057 18 C15 0.7790 -2.5491 3.4586 C.2 1 noname -0.0953 19 C16 2.7705 1.9061 -0.0962 C.2 1 noname -0.0610 20 C17 -2.5818 -4.6296 0.6895 C.3 1 noname -0.0133 21 C18 0.8776 -2.3393 4.7682 C.2 1 noname -0.0990 22 H1 -1.3820 0.8744 -0.5476 H 1 noname 0.0369 23 H2 -1.0800 1.4157 -2.3309 H 1 noname 0.0369 24 H3 -3.5732 1.1791 -0.7919 H 1 noname 0.0236 25 H4 -3.2405 2.0212 -2.3244 H 1 noname 0.0236 26 H5 -3.5796 0.2738 -2.3244 H 1 noname 0.0236 27 H6 1.2035 -2.1783 0.8441 H 1 noname 0.0352 28 H7 -1.8447 -0.5985 1.9027 H 1 noname 0.0313 29 H8 -2.5083 -0.1655 0.1891 H 1 noname 0.0313 30 H9 1.5543 -0.9463 -1.5311 H 1 noname 0.0626 31 H10 -0.2720 1.6216 1.5103 H 1 noname 0.0626 32 H11 -0.3699 -3.7973 0.0583 H 1 noname 0.0434 33 H12 -0.1338 -4.0348 1.9163 H 1 noname 0.0434 34 H13 0.7825 -0.6840 2.6887 H 1 noname 0.0314 35 H14 -0.8856 -1.5287 2.9496 H 1 noname 0.0314 36 H15 -3.5800 -2.1299 1.5235 H 1 noname 0.0431 37 H16 -2.9764 -2.4249 -0.2408 H 1 noname 0.0431 38 H17 3.5558 0.5440 -1.6381 H 1 noname 0.0622 39 H18 1.7451 3.1443 1.4033 H 1 noname 0.0622 40 H19 1.1945 -3.4850 3.0849 H 1 noname 0.0569 41 H20 3.6505 2.5487 -0.1231 H 1 noname 0.0622 42 H21 -2.9065 -5.2975 1.4874 H 1 noname 0.0394 43 H22 -3.4384 -4.3562 0.0734 H 1 noname 0.0394 44 H23 -1.8376 -5.1344 0.0734 H 1 noname 0.0394 45 H24 1.8593 -2.2533 5.2340 H 1 noname 0.0534 46 H25 -0.0233 -2.2533 5.3758 H 1 noname 0.0534 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 5 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 1 14 10 15 1 15 11 16 2 16 12 17 1 17 13 18 1 18 14 17 1 19 15 19 2 20 16 19 1 21 17 20 1 22 18 21 2 23 4 22 1 24 4 23 1 25 6 24 1 26 6 25 1 27 6 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 15 38 1 40 16 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 @SUBSTRUCTURE 1 noname 1