@MOLECULE 72941585 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 6.9257 7.1982 -0.6887 O.3 1 noname -0.2045 2 O2 10.5172 4.9438 -0.3145 O.2 1 noname -0.2962 3 O3 6.8976 7.3976 -2.9319 O.2 1 noname -0.2479 4 O4 11.9551 4.5208 -5.3088 O.3 1 noname -0.2189 5 O5 10.1036 5.6879 -5.8402 O.2 1 noname -0.2559 6 N1 8.6011 4.8956 -1.4804 N.3 1 noname -0.0694 7 N2 7.3577 0.8850 3.2003 N.3 1 noname -0.1305 8 N3 7.4057 -1.5791 4.7469 N.2 1 noname -0.2047 9 N4 7.1910 -0.9109 7.3940 N.2 1 noname -0.1871 10 N5 6.2891 -3.0658 7.9158 N.2 1 noname -0.2275 11 N6 6.0111 -4.6266 6.1618 N.2 1 noname -0.2342 12 N7 6.5749 -4.1748 3.9232 N.3 1 noname -0.1003 13 N8 5.4058 -5.2040 8.3672 N.3 1 noname -0.0773 14 C1 8.7742 6.1847 -2.0247 C.3 1 noname 0.1009 15 C2 9.1470 6.0728 -3.4318 C.3 1 noname -0.0184 16 C3 10.4552 5.2885 -3.5520 C.3 1 noname 0.0355 17 C4 7.8441 1.7633 2.3128 C.2 1 noname -0.0158 18 C5 8.3324 0.6230 4.1849 C.3 1 noname 0.0468 19 C6 8.8532 3.5855 0.4717 C.2 1 noname -0.0436 20 C7 9.3577 4.4966 -0.4489 C.2 1 noname 0.0078 21 C8 7.4661 6.9690 -1.9045 C.2 1 noname 0.1482 22 C9 9.1335 2.2606 2.4622 C.2 1 noname -0.0518 23 C10 7.0592 2.1772 1.2428 C.2 1 noname -0.0518 24 C11 9.6380 3.1717 1.5417 C.2 1 noname -0.0192 25 C12 7.5638 3.0883 0.3223 C.2 1 noname -0.0192 26 C13 7.8025 -0.3340 5.1518 C.2 1 noname 0.0547 27 C14 6.2058 1.4224 3.8106 C.3 1 noname -0.0080 28 C15 10.8280 5.1765 -4.9592 C.2 1 noname 0.1348 29 C16 7.6935 0.0150 6.5167 C.2 1 noname 0.0561 30 C17 6.9039 -2.5070 5.6158 C.2 1 noname 0.0294 31 C18 6.7849 -2.1684 7.0151 C.2 1 noname 0.0733 32 C19 6.4930 -3.7926 5.2050 C.2 1 noname 0.0835 33 C20 5.5179 7.3204 -0.5491 C.3 1 noname 0.0454 34 C21 5.8947 -4.3118 7.4951 C.2 1 noname 0.0946 35 H1 9.5618 6.7061 -1.4805 H 1 noname 0.0578 36 H2 8.3595 5.5514 -3.9760 H 1 noname 0.0293 37 H3 9.2809 7.0693 -3.8526 H 1 noname 0.0293 38 H4 10.3213 4.2919 -3.1313 H 1 noname 0.0373 39 H5 11.2427 5.8098 -3.0079 H 1 noname 0.0373 40 H6 7.9342 4.2975 -1.8526 H 1 noname 0.1322 41 H7 8.5911 1.5504 4.6959 H 1 noname 0.0502 42 H8 9.2229 0.2075 3.7131 H 1 noname 0.0502 43 H9 9.7094 1.9569 3.2474 H 1 noname 0.0639 44 H10 6.1131 1.8123 1.1332 H 1 noname 0.0639 45 H11 10.5842 3.5366 1.6513 H 1 noname 0.0631 46 H12 6.9878 3.3919 -0.4629 H 1 noname 0.0631 47 H13 5.8102 0.7080 4.5324 H 1 noname 0.0398 48 H14 5.4523 1.6250 3.0494 H 1 noname 0.0398 49 H15 6.4645 2.3498 4.3216 H 1 noname 0.0398 50 H16 7.9828 0.9372 6.8426 H 1 noname 0.0860 51 H17 5.1519 6.5498 0.1294 H 1 noname 0.0536 52 H18 5.0444 7.2013 -1.5236 H 1 noname 0.0536 53 H19 5.2768 8.3039 -0.1458 H 1 noname 0.0536 54 H20 12.0069 4.0620 -6.1732 H 1 noname 0.2213 55 H21 6.2485 -5.0841 3.8355 H 1 noname 0.1258 56 H22 6.0362 -3.5836 3.3745 H 1 noname 0.1258 57 H23 5.1802 -6.0232 7.8994 H 1 noname 0.1273 58 H24 4.6102 -4.8423 8.7880 H 1 noname 0.1273 @BOND 1 1 21 1 2 1 33 1 3 2 20 2 4 3 21 2 5 4 28 1 6 4 54 1 7 5 28 2 8 14 6 1 9 6 20 1 10 6 40 1 11 7 17 1 12 7 18 1 13 7 27 1 14 8 26 1 15 8 30 2 16 9 29 1 17 9 31 2 18 10 31 1 19 10 34 2 20 11 32 2 21 11 34 1 22 12 32 1 23 12 55 1 24 12 56 1 25 13 34 1 26 13 57 1 27 13 58 1 28 14 15 1 29 14 21 1 30 14 35 1 31 15 16 1 32 15 36 1 33 15 37 1 34 16 28 1 35 16 38 1 36 16 39 1 37 17 22 2 38 17 23 1 39 18 26 1 40 18 41 1 41 18 42 1 42 19 20 1 43 19 24 2 44 19 25 1 45 22 24 1 46 22 43 1 47 23 25 2 48 23 44 1 49 24 45 1 50 25 46 1 51 26 29 2 52 27 47 1 53 27 48 1 54 27 49 1 55 29 50 1 56 30 31 1 57 30 32 1 58 33 51 1 59 33 52 1 60 33 53 1 @SUBSTRUCTURE 1 noname 1