@MOLECULE 76963958 68 70 1 SMALL USER_CHARGES @ATOM 1 O1 0.2586 -0.0466 -0.5582 O.3 1 noname -0.2050 2 O2 3.2380 -2.3358 -2.7965 O.3 1 noname -0.3866 3 O3 1.3223 -0.4984 -3.3034 O.3 1 noname -0.2075 4 O4 3.4527 -2.8492 0.7369 O.3 1 noname -0.3932 5 O5 -0.3677 2.0870 -0.6789 O.2 1 noname -0.2551 6 O6 -2.0131 -8.9094 1.3025 O.3 1 noname -0.2063 7 O7 1.9628 1.2862 -4.4913 O.2 1 noname -0.2553 8 O8 -3.9733 -9.3865 0.1931 O.2 1 noname -0.2605 9 C1 1.1142 -2.2877 -1.4153 C.3 1 noname 0.0555 10 C2 0.1863 -3.5333 -0.9034 C.3 1 noname -0.0224 11 C3 -1.2346 -3.1239 -0.2203 C.3 1 noname -0.0259 12 C4 2.6753 -2.8642 -1.5923 C.3 1 noname 0.0984 13 C5 1.0316 -1.2124 -0.2001 C.3 1 noname 0.0785 14 C6 -0.8913 -2.3874 1.1629 C.3 1 noname -0.0360 15 C7 0.2085 -4.6594 -1.9967 C.3 1 noname -0.0490 16 C8 0.4860 -1.6487 1.1896 C.3 1 noname -0.0222 17 C9 2.8090 -4.4291 -1.7463 C.3 1 noname -0.0211 18 C10 0.5720 -1.6402 -2.8750 C.3 1 noname 0.0676 19 C11 1.6256 -5.0895 -2.4895 C.3 1 noname -0.0501 20 C12 -2.1730 -4.4000 0.0575 C.3 1 noname -0.0435 21 C13 -2.2018 -2.2673 -1.1450 C.3 1 noname -0.0591 22 C14 3.7982 -2.4197 -0.5695 C.3 1 noname 0.0727 23 C15 -2.0208 -1.5324 1.8135 C.3 1 noname -0.0619 24 C16 -1.7507 -5.3330 1.2157 C.3 1 noname -0.0287 25 C17 -2.1833 -6.7110 1.1187 C.2 1 noname -0.0025 26 C18 0.5856 1.2871 -0.5485 C.2 1 noname 0.1394 27 C19 1.1433 0.3408 -4.3737 C.2 1 noname 0.1385 28 C20 -1.6030 -7.7234 1.9566 C.3 1 noname 0.0783 29 C21 -3.1300 -7.2502 0.3381 C.2 1 noname 0.0628 30 C22 1.9178 1.8984 -0.4130 C.3 1 noname 0.0220 31 C23 0.0785 0.2444 -5.3659 C.3 1 noname 0.0220 32 C24 -3.0889 -8.5910 0.5429 C.2 1 noname 0.0970 33 H1 0.7316 -4.0217 -0.0857 H 1 noname 0.0317 34 H2 2.0197 -0.8663 0.0497 H 1 noname 0.0617 35 H3 -0.7421 -3.1364 1.9299 H 1 noname 0.0306 36 H4 -0.3805 -4.3404 -2.8513 H 1 noname 0.0270 37 H5 -0.2522 -5.5766 -1.6377 H 1 noname 0.0270 38 H6 1.2236 -2.2815 1.6923 H 1 noname 0.0296 39 H7 0.4454 -0.7699 1.8341 H 1 noname 0.0296 40 H8 3.7292 -4.6991 -2.2789 H 1 noname 0.0297 41 H9 2.8788 -4.9253 -0.7732 H 1 noname 0.0297 42 H10 0.6379 -2.3701 -3.6720 H 1 noname 0.0581 43 H11 -0.4525 -1.3115 -2.8372 H 1 noname 0.0581 44 H12 1.7322 -4.9296 -3.5678 H 1 noname 0.0268 45 H13 1.7561 -6.1641 -2.3242 H 1 noname 0.0268 46 H14 -2.2616 -4.9824 -0.8597 H 1 noname 0.0275 47 H15 -3.2057 -4.1371 0.3187 H 1 noname 0.0275 48 H16 -3.2135 -2.1747 -0.7154 H 1 noname 0.0236 49 H17 -2.3531 -2.7441 -2.1154 H 1 noname 0.0236 50 H18 -1.8751 -1.2481 -1.3039 H 1 noname 0.0236 51 H19 4.7711 -2.8493 -0.8005 H 1 noname 0.0594 52 H20 3.9593 -1.3388 -0.5883 H 1 noname 0.0594 53 H21 -1.6890 -1.0926 2.7578 H 1 noname 0.0233 54 H22 -2.9041 -2.1340 2.0418 H 1 noname 0.0233 55 H23 -2.3112 -0.7134 1.1582 H 1 noname 0.0233 56 H24 -2.1309 -4.9384 2.1687 H 1 noname 0.0313 57 H25 -0.6621 -5.3452 1.2743 H 1 noname 0.0313 58 H26 2.6835 -2.6658 -3.5372 H 1 noname 0.2109 59 H27 4.1518 -2.5069 1.3205 H 1 noname 0.2101 60 H28 -2.0604 -7.6943 2.9586 H 1 noname 0.0621 61 H29 -0.5132 -7.6492 2.0113 H 1 noname 0.0621 62 H30 -3.7499 -6.7700 -0.2760 H 1 noname 0.0686 63 H31 2.2427 2.2632 -1.3774 H 1 noname 0.0336 64 H32 2.6742 1.2238 -0.0544 H 1 noname 0.0336 65 H33 1.8364 2.7886 0.2108 H 1 noname 0.0336 66 H34 0.1386 -0.7197 -5.8708 H 1 noname 0.0336 67 H35 -0.8885 0.3360 -4.8713 H 1 noname 0.0336 68 H36 0.1898 1.0451 -6.0972 H 1 noname 0.0336 @BOND 1 13 1 1 2 1 26 1 3 12 2 1 4 2 58 1 5 3 18 1 6 3 27 1 7 4 22 1 8 4 59 1 9 5 26 2 10 6 28 1 11 6 32 1 12 7 27 2 13 8 32 2 14 9 10 1 15 9 12 1 16 9 13 1 17 9 18 1 18 10 11 1 19 10 15 1 20 10 33 1 21 11 14 1 22 11 20 1 23 11 21 1 24 12 17 1 25 12 22 1 26 13 16 1 27 13 34 1 28 14 16 1 29 14 23 1 30 14 35 1 31 15 19 1 32 15 36 1 33 15 37 1 34 16 38 1 35 16 39 1 36 17 19 1 37 17 40 1 38 17 41 1 39 18 42 1 40 18 43 1 41 19 44 1 42 19 45 1 43 20 24 1 44 20 46 1 45 20 47 1 46 21 48 1 47 21 49 1 48 21 50 1 49 22 51 1 50 22 52 1 51 23 53 1 52 23 54 1 53 23 55 1 54 24 25 1 55 24 56 1 56 24 57 1 57 25 28 1 58 25 29 2 59 26 30 1 60 27 31 1 61 28 60 1 62 28 61 1 63 29 32 1 64 29 62 1 65 30 63 1 66 30 64 1 67 30 65 1 68 31 66 1 69 31 67 1 70 31 68 1 @SUBSTRUCTURE 1 noname 1