@MOLECULE 91800249 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 5.0418 -0.7731 0.5218 O.3 1 noname -0.3813 2 O2 -1.5037 2.0130 0.3576 O.3 1 noname -0.3856 3 O3 6.6288 -2.3792 -1.1010 O.2 1 noname -0.2781 4 O4 -4.0742 -1.8830 2.1103 O.2 1 noname -0.3008 5 O5 7.1206 -0.4220 -3.4327 O.3 1 noname -0.3883 6 C1 2.7475 0.0431 -0.9947 C.3 1 noname -0.0294 7 C2 3.6546 -1.1282 -1.5023 C.3 1 noname 0.0067 8 C3 1.1958 -0.2403 -1.1286 C.3 1 noname -0.0312 9 C4 0.8907 -1.4746 -0.1747 C.3 1 noname -0.0288 10 C5 -0.6331 -1.6684 0.2038 C.3 1 noname -0.0048 11 C6 5.0118 -0.5894 -0.9024 C.3 1 noname 0.1307 12 C7 3.2016 -2.4903 -0.8833 C.3 1 noname -0.0441 13 C8 1.6707 -2.7220 -0.7310 C.3 1 noname -0.0487 14 C9 3.4983 1.3256 -1.4124 C.3 1 noname -0.0463 15 C10 0.3001 0.9915 -0.8183 C.3 1 noname -0.0170 16 C11 4.9848 0.9379 -1.1795 C.3 1 noname -0.0160 17 C12 -0.5847 0.9269 0.4575 C.3 1 noname 0.0842 18 C13 -1.2279 -0.3816 0.7315 C.2 1 noname -0.0133 19 C14 3.6266 -1.3010 -3.0676 C.3 1 noname -0.0562 20 C15 -0.7330 -2.8326 1.2810 C.3 1 noname -0.0365 21 C16 -1.4868 -2.1289 -1.0117 C.3 1 noname -0.0555 22 C17 6.3645 -1.1809 -1.3392 C.2 1 noname 0.1742 23 C18 -1.7558 -2.6923 2.4486 C.3 1 noname 0.0110 24 C19 0.3297 1.2729 1.6446 C.3 1 noname -0.0321 25 C20 -2.2401 -0.4156 1.6284 C.2 1 noname 0.0329 26 C21 -2.8439 -1.6672 2.0603 C.2 1 noname 0.0961 27 C22 7.3385 -0.3423 -2.0318 C.3 1 noname 0.1047 28 H1 2.8460 0.1500 0.0891 H 1 noname 0.0312 29 H2 0.9345 -0.5201 -2.1563 H 1 noname 0.0310 30 H3 1.3442 -1.2421 0.8006 H 1 noname 0.0314 31 H4 3.6385 -3.3111 -1.4521 H 1 noname 0.0273 32 H5 3.5894 -2.4814 0.1353 H 1 noname 0.0273 33 H6 1.2499 -3.0141 -1.6932 H 1 noname 0.0270 34 H7 1.5044 -3.5788 -0.0781 H 1 noname 0.0270 35 H8 3.2260 2.1407 -0.7420 H 1 noname 0.0271 36 H9 3.3295 1.5250 -2.4706 H 1 noname 0.0271 37 H10 -0.3250 1.2133 -1.6832 H 1 noname 0.0302 38 H11 0.9403 1.8709 -0.7468 H 1 noname 0.0302 39 H12 5.3675 1.4718 -0.3097 H 1 noname 0.0301 40 H13 5.5543 1.2044 -2.0698 H 1 noname 0.0301 41 H14 4.2755 -2.1288 -3.3535 H 1 noname 0.0237 42 H15 2.6071 -1.5098 -3.3919 H 1 noname 0.0237 43 H16 3.9777 -0.3839 -3.5407 H 1 noname 0.0237 44 H17 -0.8892 -3.7846 0.7736 H 1 noname 0.0280 45 H18 0.2361 -2.9035 1.7748 H 1 noname 0.0280 46 H19 -2.5251 -2.2482 -0.7021 H 1 noname 0.0239 47 H20 -1.4270 -1.3806 -1.8020 H 1 noname 0.0239 48 H21 -1.1067 -3.0806 -1.3830 H 1 noname 0.0239 49 H22 -2.2202 -3.6590 2.6430 H 1 noname 0.0350 50 H23 -1.1958 -2.2832 3.2895 H 1 noname 0.0350 51 H24 1.0641 0.4791 1.7810 H 1 noname 0.0263 52 H25 -0.2707 1.3717 2.5490 H 1 noname 0.0263 53 H26 0.8438 2.2132 1.4453 H 1 noname 0.0263 54 H27 -2.5799 0.4359 2.0018 H 1 noname 0.0660 55 H28 5.8897 -0.4338 0.8772 H 1 noname 0.2114 56 H29 -2.0448 1.9095 -0.4530 H 1 noname 0.2112 57 H30 7.2257 0.6914 -1.7048 H 1 noname 0.0647 58 H31 8.3458 -0.6886 -1.8005 H 1 noname 0.0647 59 H32 7.7744 0.1409 -3.8975 H 1 noname 0.2106 @BOND 1 11 1 1 2 1 55 1 3 17 2 1 4 2 56 1 5 3 22 2 6 4 26 2 7 5 27 1 8 5 59 1 9 6 7 1 10 6 8 1 11 6 14 1 12 6 28 1 13 7 11 1 14 7 12 1 15 7 19 1 16 8 9 1 17 8 15 1 18 8 29 1 19 9 10 1 20 9 13 1 21 9 30 1 22 10 18 1 23 10 20 1 24 10 21 1 25 11 16 1 26 11 22 1 27 12 13 1 28 12 31 1 29 12 32 1 30 13 33 1 31 13 34 1 32 14 16 1 33 14 35 1 34 14 36 1 35 15 17 1 36 15 37 1 37 15 38 1 38 16 39 1 39 16 40 1 40 17 18 1 41 17 24 1 42 18 25 2 43 19 41 1 44 19 42 1 45 19 43 1 46 20 23 1 47 20 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 21 48 1 52 22 27 1 53 23 26 1 54 23 49 1 55 23 50 1 56 24 51 1 57 24 52 1 58 24 53 1 59 25 26 1 60 25 54 1 61 27 57 1 62 27 58 1 @SUBSTRUCTURE 1 noname 1