@MOLECULE 91864455 60 62 1 SMALL USER_CHARGES @ATOM 1 O1 0.9670 -2.3712 -0.4245 O.3 1 noname -0.3328 2 O2 2.3081 -0.9598 0.8229 O.3 1 noname -0.2522 3 O3 2.7451 -1.2691 -3.9835 O.3 1 noname -0.3873 4 O4 1.4948 -3.9411 -3.2671 O.3 1 noname -0.3869 5 O5 1.9015 0.7108 -2.0778 O.3 1 noname -0.3849 6 O6 2.7736 -3.7958 1.3538 O.3 1 noname -0.2098 7 O7 4.2171 -3.3829 -0.2795 O.2 1 noname -0.2442 8 O8 -2.2338 6.8987 3.2985 O.3 1 noname -0.2861 9 C1 1.9561 -1.6093 -2.8450 C.3 1 noname 0.1139 10 C2 2.2429 -3.0802 -2.4097 C.3 1 noname 0.1186 11 C3 2.2497 -0.6194 -1.6972 C.3 1 noname 0.1338 12 C4 1.8824 -3.3765 -0.9073 C.3 1 noname 0.1743 13 C5 1.5027 -1.0282 -0.3780 C.3 1 noname 0.1928 14 C6 3.0185 -3.5315 0.0467 C.2 1 noname 0.1515 15 C7 2.7971 0.2826 1.0972 C.2 1 noname 0.0032 16 C8 3.9735 4.4970 1.3528 C.2 1 noname -0.0374 17 C9 3.6676 3.0513 1.3634 C.2 1 noname -0.0515 18 C10 4.1060 0.6133 0.7378 C.2 1 noname -0.0235 19 C11 2.0102 1.2402 1.7527 C.2 1 noname -0.0235 20 C12 3.2270 5.6760 1.6412 C.2 1 noname -0.0380 21 C13 4.4950 1.9681 0.8149 C.2 1 noname -0.0376 22 C14 2.5229 2.5284 2.0090 C.2 1 noname -0.0376 23 C15 5.4003 4.6395 0.9451 C.3 1 noname -0.0298 24 C16 4.0350 6.9915 1.7131 C.3 1 noname -0.0298 25 C17 1.7872 5.8722 2.0326 C.2 1 noname -0.0549 26 C18 6.4408 4.5273 2.0794 C.3 1 noname -0.0613 27 C19 3.7119 8.1818 0.7572 C.3 1 noname -0.0613 28 C20 1.3989 7.0569 2.7484 C.2 1 noname -0.0391 29 C21 0.6177 5.0407 1.8615 C.2 1 noname -0.0391 30 C22 0.0899 7.4639 3.0191 C.2 1 noname -0.0288 31 C23 -0.6744 5.2946 2.4150 C.2 1 noname -0.0288 32 C24 -0.9701 6.5605 2.9251 C.2 1 noname -0.0006 33 H1 0.9051 -1.4979 -3.1270 H 1 noname 0.0658 34 H2 3.2967 -3.3014 -2.5963 H 1 noname 0.0662 35 H3 3.3288 -0.6331 -1.5432 H 1 noname 0.0682 36 H4 1.3402 -4.3286 -0.8676 H 1 noname 0.0743 37 H5 0.6276 -0.3883 -0.2440 H 1 noname 0.0956 38 H6 2.5255 -1.8713 -4.7248 H 1 noname 0.2106 39 H7 1.7740 -3.8003 -4.1959 H 1 noname 0.2107 40 H8 2.0948 1.3235 -1.3377 H 1 noname 0.2108 41 H9 4.7321 -0.1367 0.3846 H 1 noname 0.0650 42 H10 1.0603 0.9911 2.0396 H 1 noname 0.0650 43 H11 5.4389 2.1114 0.4401 H 1 noname 0.0629 44 H12 2.0352 3.0879 2.6930 H 1 noname 0.0629 45 H13 5.6305 3.9111 0.1675 H 1 noname 0.0313 46 H14 5.5275 5.6568 0.5750 H 1 noname 0.0313 47 H15 3.5217 -4.0097 1.9569 H 1 noname 0.2214 48 H16 4.0576 7.3482 2.7428 H 1 noname 0.0313 49 H17 5.0594 6.7088 1.4705 H 1 noname 0.0313 50 H18 7.4426 4.6464 1.6666 H 1 noname 0.0234 51 H19 6.3572 3.5494 2.5537 H 1 noname 0.0234 52 H20 6.2576 5.3067 2.8189 H 1 noname 0.0234 53 H21 4.3894 9.0097 0.9661 H 1 noname 0.0234 54 H22 2.6831 8.5055 0.9151 H 1 noname 0.0234 55 H23 3.8374 7.8616 -0.2771 H 1 noname 0.0234 56 H24 2.1011 7.7157 3.0915 H 1 noname 0.0629 57 H25 0.6743 4.1958 1.3407 H 1 noname 0.0629 58 H26 -0.0591 8.4326 3.3100 H 1 noname 0.0650 59 H27 -1.4242 4.6076 2.4112 H 1 noname 0.0650 60 H28 -2.2431 7.8250 3.6182 H 1 noname 0.2181 @BOND 1 1 12 1 2 1 13 1 3 13 2 1 4 2 15 1 5 9 3 1 6 3 38 1 7 10 4 1 8 4 39 1 9 11 5 1 10 5 40 1 11 6 14 1 12 6 47 1 13 7 14 2 14 8 32 1 15 8 60 1 16 9 10 1 17 9 11 1 18 9 33 1 19 10 12 1 20 10 34 1 21 11 13 1 22 11 35 1 23 12 14 1 24 12 36 1 25 13 37 1 26 15 18 2 27 15 19 1 28 16 17 1 29 16 20 2 30 16 23 1 31 17 21 2 32 17 22 1 33 18 21 1 34 18 41 1 35 19 22 2 36 19 42 1 37 20 24 1 38 20 25 1 39 21 43 1 40 22 44 1 41 23 26 1 42 23 45 1 43 23 46 1 44 24 27 1 45 24 48 1 46 24 49 1 47 25 28 2 48 25 29 1 49 26 50 1 50 26 51 1 51 26 52 1 52 27 53 1 53 27 54 1 54 27 55 1 55 28 30 1 56 28 56 1 57 29 31 2 58 29 57 1 59 30 32 2 60 30 58 1 61 31 32 1 62 31 59 1 @SUBSTRUCTURE 1 noname 1