@MOLECULE 90479014 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 0.0608 2.7295 0.2137 O.3 1 noname -0.2034 2 O2 -0.9587 1.2750 -3.7995 O.3 1 noname -0.1976 3 O3 -1.5198 4.6274 -4.9950 O.3 1 noname -0.3792 4 O4 -2.3220 4.6442 -1.0790 O.3 1 noname -0.3877 5 O5 -0.9982 4.1495 1.6878 O.2 1 noname -0.2569 6 O6 -0.0856 2.4946 -5.5059 O.2 1 noname -0.2423 7 N1 1.3094 -0.1395 -0.2289 N.3 1 noname -0.2972 8 C1 -0.1109 0.1709 -0.0832 C.3 1 noname 0.0417 9 C2 -0.6631 -0.0768 -1.5393 C.3 1 noname 0.0022 10 C3 -0.0573 1.4474 0.8451 C.3 1 noname 0.0847 11 C4 0.1595 -1.3400 -1.9645 C.3 1 noname -0.0337 12 C5 1.3860 -1.3854 -1.0147 C.3 1 noname -0.0010 13 C6 1.8930 -0.0545 1.1236 C.3 1 noname 0.0012 14 C7 1.1772 1.1575 1.7560 C.3 1 noname -0.0117 15 C8 -0.4319 1.1299 -2.4722 C.3 1 noname 0.0610 16 C9 -1.3106 3.7792 -3.8470 C.3 1 noname 0.1524 17 C10 -0.3538 4.5413 -2.7903 C.3 1 noname 0.0247 18 C11 -0.3438 3.9919 0.6196 C.2 1 noname 0.1047 19 C12 -0.7578 2.4939 -4.4369 C.2 1 noname 0.1568 20 C13 -1.0247 5.1080 -1.4523 C.3 1 noname 0.0905 21 C14 -0.1949 5.0876 -0.2295 C.2 1 noname 0.0672 22 C15 -2.8074 3.4750 -3.4722 C.3 1 noname -0.0260 23 C16 1.1095 3.9690 -2.5942 C.3 1 noname -0.0564 24 C17 0.6715 6.1232 -0.0409 C.2 1 noname -0.0150 25 C18 1.6080 6.2822 1.0274 C.3 1 noname -0.0461 26 H1 -0.5968 -0.6085 0.5287 H 1 noname 0.0498 27 H2 -1.7266 -0.3158 -1.5199 H 1 noname 0.0344 28 H3 -0.9561 1.4714 1.4538 H 1 noname 0.0627 29 H4 -0.4427 -2.2506 -1.8539 H 1 noname 0.0284 30 H5 0.4868 -1.3044 -3.0094 H 1 noname 0.0284 31 H6 1.3356 -2.2703 -0.3773 H 1 noname 0.0430 32 H7 2.3191 -1.3970 -1.5740 H 1 noname 0.0430 33 H8 1.6982 -0.9562 1.7070 H 1 noname 0.0431 34 H9 2.9671 0.1051 1.0775 H 1 noname 0.0431 35 H10 0.8766 0.9311 2.7840 H 1 noname 0.0307 36 H11 1.8596 2.0047 1.8055 H 1 noname 0.0307 37 H12 -0.7971 1.9958 -1.9320 H 1 noname 0.0576 38 H13 0.6369 1.1440 -2.6437 H 1 noname 0.0576 39 H14 -0.1289 5.4717 -3.3179 H 1 noname 0.0365 40 H15 -1.2796 6.1646 -1.6439 H 1 noname 0.0658 41 H16 -2.8714 2.8036 -2.6110 H 1 noname 0.0265 42 H17 -3.3530 2.9969 -4.2760 H 1 noname 0.0265 43 H18 -3.3485 4.4012 -3.2434 H 1 noname 0.0265 44 H19 1.7789 4.6632 -2.0697 H 1 noname 0.0235 45 H20 1.1454 3.0449 -2.0309 H 1 noname 0.0235 46 H21 1.5145 3.7402 -3.5800 H 1 noname 0.0235 47 H22 0.7009 6.8318 -0.7113 H 1 noname 0.0578 48 H23 -1.9445 5.4635 -4.7104 H 1 noname 0.2115 49 H24 -2.5965 5.0783 -0.2444 H 1 noname 0.2109 50 H25 1.3838 7.1983 1.5738 H 1 noname 0.0273 51 H26 1.5368 5.4296 1.7028 H 1 noname 0.0273 52 H27 2.6174 6.3398 0.6201 H 1 noname 0.0273 @BOND 1 1 10 1 2 1 18 1 3 2 15 1 4 2 19 1 5 16 3 1 6 3 48 1 7 20 4 1 8 4 49 1 9 5 18 2 10 6 19 2 11 7 8 1 12 7 12 1 13 7 13 1 14 8 9 1 15 8 10 1 16 8 26 1 17 9 11 1 18 9 15 1 19 9 27 1 20 10 14 1 21 10 28 1 22 11 12 1 23 11 29 1 24 11 30 1 25 12 31 1 26 12 32 1 27 13 14 1 28 13 33 1 29 13 34 1 30 14 35 1 31 14 36 1 32 15 37 1 33 15 38 1 34 16 17 1 35 16 19 1 36 16 22 1 37 17 20 1 38 17 23 1 39 17 39 1 40 18 21 1 41 20 21 1 42 20 40 1 43 21 24 2 44 22 41 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 23 46 1 50 24 25 1 51 24 47 1 52 25 50 1 53 25 51 1 54 25 52 1 @SUBSTRUCTURE 1 noname 1