@MOLECULE 71587105 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9695 -0.8587 -3.4267 O.3 1 noname -0.2680 2 O2 -2.5685 -0.1531 -5.7416 O.3 1 noname -0.2672 3 O3 -6.0593 1.8734 6.3818 O.3 1 noname -0.2680 4 O4 -8.4874 3.2628 6.2263 O.3 1 noname -0.2672 5 N1 -0.9708 3.9612 -1.1532 N.3 1 noname -0.2917 6 N2 -4.4495 5.6503 1.9956 N.3 1 noname -0.3092 7 C1 -1.4039 2.5534 -0.8297 C.3 1 noname 0.0393 8 C2 -2.5062 2.5808 0.2788 C.3 1 noname -0.0117 9 C3 -2.3097 3.6372 1.3130 C.2 1 noname -0.0628 10 C4 -0.5904 4.8107 0.0132 C.3 1 noname 0.0202 11 C5 -1.4159 4.6687 1.1814 C.2 1 noname -0.0601 12 C6 0.1713 4.0044 -2.0986 C.3 1 noname 0.0032 13 C7 -1.7707 1.8381 -2.1099 C.2 1 noname -0.0511 14 C8 -3.1318 3.5363 2.5246 C.3 1 noname -0.0119 15 C9 -0.1364 3.3233 -3.4263 C.3 1 noname 0.0155 16 C10 -4.5212 4.1775 2.2758 C.3 1 noname 0.0362 17 C11 -1.1187 2.2092 -3.3210 C.2 1 noname -0.0491 18 C12 -1.1295 5.7064 2.1795 C.3 1 noname -0.0333 19 C13 -5.4964 3.9709 3.3951 C.2 1 noname -0.0512 20 C14 -2.7301 0.7950 -2.1662 C.2 1 noname -0.0141 21 C15 -1.3927 1.5280 -4.5132 C.2 1 noname -0.0215 22 C16 -5.7132 6.3089 1.5737 C.3 1 noname -0.0002 23 C17 -6.6847 4.7436 3.3742 C.2 1 noname -0.0492 24 C18 -6.9328 5.8436 2.4012 C.3 1 noname 0.0153 25 C19 -3.0365 0.1408 -3.3796 C.2 1 noname 0.0205 26 C20 -0.2055 5.1388 3.2674 C.3 1 noname -0.0616 27 C21 -2.3217 0.4828 -4.5546 C.2 1 noname 0.0247 28 C22 -5.2917 3.0338 4.4338 C.2 1 noname -0.0141 29 C23 -7.6871 4.4701 4.3158 C.2 1 noname -0.0215 30 C24 -6.2738 2.8050 5.4003 C.2 1 noname 0.0205 31 C25 -7.5025 3.4929 5.3063 C.2 1 noname 0.0247 32 C26 -5.2639 -0.3325 -3.7408 C.3 1 noname 0.0424 33 C27 -1.7121 -1.2907 -5.8834 C.3 1 noname 0.0424 34 C28 -5.4727 2.4832 7.5355 C.3 1 noname 0.0424 35 C29 -9.3627 2.2253 5.7782 C.3 1 noname 0.0424 36 H1 -0.5623 2.0013 -0.4077 H 1 noname 0.0521 37 H2 -3.4926 2.7116 -0.1846 H 1 noname 0.0332 38 H3 -2.5230 1.5899 0.7686 H 1 noname 0.0332 39 H4 -0.6349 5.8582 -0.3405 H 1 noname 0.0478 40 H5 0.4566 4.6279 0.3217 H 1 noname 0.0478 41 H6 0.4443 5.0469 -2.3075 H 1 noname 0.0434 42 H7 1.0337 3.5164 -1.6308 H 1 noname 0.0434 43 H8 -3.1596 2.4459 2.7733 H 1 noname 0.0332 44 H9 -2.6907 4.0150 3.3893 H 1 noname 0.0332 45 H10 -0.5375 4.0738 -4.1137 H 1 noname 0.0329 46 H11 0.8084 2.9425 -3.8250 H 1 noname 0.0329 47 H12 -4.9684 3.6944 1.3945 H 1 noname 0.0519 48 H13 -2.0542 6.0403 2.6177 H 1 noname 0.0310 49 H14 -0.5702 6.5156 1.7100 H 1 noname 0.0310 50 H15 -3.2422 0.4844 -1.3362 H 1 noname 0.0654 51 H16 -3.7230 5.8297 1.2996 H 1 noname 0.1228 52 H17 -0.9018 1.7906 -5.3719 H 1 noname 0.0654 53 H18 -5.8927 6.1079 0.5175 H 1 noname 0.0431 54 H19 -5.5999 7.3928 1.5951 H 1 noname 0.0431 55 H20 -7.7410 5.5578 1.7280 H 1 noname 0.0329 56 H21 -7.3785 6.6878 2.9273 H 1 noname 0.0329 57 H22 0.0042 5.9126 4.0059 H 1 noname 0.0234 58 H23 -0.6935 4.2945 3.7543 H 1 noname 0.0234 59 H24 0.7283 4.8066 2.8139 H 1 noname 0.0234 60 H25 -4.4414 2.4815 4.5298 H 1 noname 0.0654 61 H26 -8.5725 4.9831 4.2989 H 1 noname 0.0654 62 H27 -5.9889 -1.1459 -3.7726 H 1 noname 0.0535 63 H28 -5.5587 0.3872 -2.9771 H 1 noname 0.0535 64 H29 -5.2295 0.1616 -4.7118 H 1 noname 0.0535 65 H30 -1.9199 -1.7860 -6.8318 H 1 noname 0.0535 66 H31 -1.8924 -1.9857 -5.0633 H 1 noname 0.0535 67 H32 -0.6715 -0.9669 -5.8630 H 1 noname 0.0535 68 H33 -5.3103 1.7268 8.3033 H 1 noname 0.0535 69 H34 -6.1420 3.2530 7.9195 H 1 noname 0.0535 70 H35 -4.5187 2.9344 7.2625 H 1 noname 0.0535 71 H36 -10.1393 2.0576 6.5244 H 1 noname 0.0535 72 H37 -9.8227 2.5201 4.8350 H 1 noname 0.0535 73 H38 -8.7935 1.3070 5.6335 H 1 noname 0.0535 @BOND 1 1 25 1 2 1 32 1 3 2 27 1 4 2 33 1 5 3 30 1 6 3 34 1 7 4 31 1 8 4 35 1 9 5 7 1 10 5 10 1 11 5 12 1 12 6 16 1 13 6 22 1 14 6 51 1 15 7 8 1 16 7 13 1 17 7 36 1 18 8 9 1 19 8 37 1 20 8 38 1 21 9 11 2 22 9 14 1 23 10 11 1 24 10 39 1 25 10 40 1 26 11 18 1 27 12 15 1 28 12 41 1 29 12 42 1 30 13 17 1 31 13 20 2 32 16 14 1 33 14 43 1 34 14 44 1 35 15 17 1 36 15 45 1 37 15 46 1 38 16 19 1 39 16 47 1 40 17 21 2 41 18 26 1 42 18 48 1 43 18 49 1 44 19 23 1 45 19 28 2 46 20 25 1 47 20 50 1 48 21 27 1 49 21 52 1 50 22 24 1 51 22 53 1 52 22 54 1 53 23 24 1 54 23 29 2 55 24 55 1 56 24 56 1 57 25 27 2 58 26 57 1 59 26 58 1 60 26 59 1 61 28 30 1 62 28 60 1 63 29 31 1 64 29 61 1 65 30 31 2 66 32 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 33 67 1 72 34 68 1 73 34 69 1 74 34 70 1 75 35 71 1 76 35 72 1 77 35 73 1 @SUBSTRUCTURE 1 noname 1