@MOLECULE 91667671 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1693 1.3998 1.1751 O.3 1 noname -0.3864 2 O2 -2.2904 -1.7779 -2.9253 O.3 1 noname -0.3926 3 O3 -5.5986 1.3740 -0.0108 O.3 1 noname -0.3876 4 O4 -7.6533 -0.1221 1.1999 O.3 1 noname -0.3934 5 O5 3.7680 1.9032 -1.4473 O.2 1 noname -0.3034 6 C1 -3.3513 -0.8567 0.1341 C.3 1 noname 0.0045 7 C2 -1.9836 -1.1921 0.8475 C.3 1 noname -0.0297 8 C3 -0.9077 -1.9067 -0.0535 C.3 1 noname -0.0309 9 C4 -0.6597 -0.8661 -1.2425 C.3 1 noname 0.0006 10 C5 -3.8893 0.1630 1.2270 C.3 1 noname 0.0986 11 C6 -3.1662 -0.2094 -1.2723 C.3 1 noname -0.0181 12 C7 -2.4265 -1.5819 2.2852 C.3 1 noname -0.0467 13 C8 -1.9493 -0.6576 -2.1166 C.3 1 noname 0.0590 14 C9 -3.5678 -0.5474 2.5793 C.3 1 noname -0.0206 15 C10 0.7375 -0.9656 -1.9857 C.3 1 noname 0.0130 16 C11 0.3664 -2.2712 0.7615 C.3 1 noname -0.0434 17 C12 -4.2553 -2.0983 -0.2068 C.3 1 noname -0.0564 18 C13 1.7109 -2.2250 0.0049 C.3 1 noname -0.0215 19 C14 -5.3700 0.6474 1.1875 C.3 1 noname 0.1063 20 C15 1.7928 -1.0889 -0.9252 C.2 1 noname -0.0275 21 C16 0.8412 -2.1148 -2.9971 C.3 1 noname -0.0519 22 C17 0.9453 0.1868 -2.8661 C.2 1 noname -0.0395 23 C18 2.7439 -2.4105 1.1308 C.3 1 noname -0.0587 24 C19 -6.3041 -0.5634 1.2359 C.3 1 noname 0.0720 25 C20 2.7661 -0.1436 -0.7908 C.2 1 noname 0.0223 26 C21 1.9202 1.1116 -2.7073 C.2 1 noname 0.0163 27 C22 2.8923 1.0307 -1.6326 C.2 1 noname 0.0642 28 H1 -1.4231 -0.2779 1.0863 H 1 noname 0.0312 29 H2 -1.2844 -2.8591 -0.4354 H 1 noname 0.0310 30 H3 -0.5207 0.1257 -0.7850 H 1 noname 0.0344 31 H4 -4.0790 -0.3372 -1.8541 H 1 noname 0.0300 32 H5 -2.9911 0.8475 -1.0712 H 1 noname 0.0300 33 H6 -2.8427 -2.5893 2.2765 H 1 noname 0.0271 34 H7 -1.6152 -1.5514 3.0125 H 1 noname 0.0271 35 H8 -1.7880 0.1881 -2.7835 H 1 noname 0.0603 36 H9 -4.4540 -1.0747 2.9324 H 1 noname 0.0297 37 H10 -3.2617 0.2087 3.3022 H 1 noname 0.0297 38 H11 0.2385 -3.2540 1.2154 H 1 noname 0.0275 39 H12 0.4442 -1.5013 1.5292 H 1 noname 0.0275 40 H13 -5.1696 -1.7592 -0.6939 H 1 noname 0.0237 41 H14 -4.5079 -2.6271 0.7122 H 1 noname 0.0237 42 H15 -3.7148 -2.7687 -0.8750 H 1 noname 0.0237 43 H16 1.7899 -3.1462 -0.5642 H 1 noname 0.0346 44 H17 -5.5647 1.2909 2.0455 H 1 noname 0.0655 45 H18 1.8295 -2.1062 -3.4567 H 1 noname 0.0242 46 H19 0.0808 -1.9899 -3.7681 H 1 noname 0.0242 47 H20 0.6868 -3.0645 -2.4850 H 1 noname 0.0242 48 H21 0.3280 0.2968 -3.6323 H 1 noname 0.0586 49 H22 -3.5191 2.0103 1.8572 H 1 noname 0.2109 50 H23 -3.1001 -1.5755 -3.4390 H 1 noname 0.2104 51 H24 3.7485 -2.3944 0.7083 H 1 noname 0.0236 52 H25 2.5734 -3.3662 1.6264 H 1 noname 0.0236 53 H26 2.6412 -1.6023 1.8549 H 1 noname 0.0236 54 H27 -6.1287 -1.1212 2.1557 H 1 noname 0.0591 55 H28 -6.1094 -1.2070 0.3779 H 1 noname 0.0591 56 H29 3.4324 -0.2672 -0.0691 H 1 noname 0.0663 57 H30 1.9721 1.8675 -3.3445 H 1 noname 0.0660 58 H31 -6.5297 1.6786 -0.0356 H 1 noname 0.2106 59 H32 -8.2516 -0.8976 1.2309 H 1 noname 0.2101 @BOND 1 10 1 1 2 1 49 1 3 13 2 1 4 2 50 1 5 19 3 1 6 3 58 1 7 4 24 1 8 4 59 1 9 5 27 2 10 6 7 1 11 6 10 1 12 6 11 1 13 6 17 1 14 7 8 1 15 7 12 1 16 7 28 1 17 8 9 1 18 8 16 1 19 8 29 1 20 9 13 1 21 9 15 1 22 9 30 1 23 10 14 1 24 10 19 1 25 11 13 1 26 11 31 1 27 11 32 1 28 12 14 1 29 12 33 1 30 12 34 1 31 13 35 1 32 14 36 1 33 14 37 1 34 15 20 1 35 15 21 1 36 15 22 1 37 16 18 1 38 16 38 1 39 16 39 1 40 17 40 1 41 17 41 1 42 17 42 1 43 18 20 1 44 18 23 1 45 18 43 1 46 19 24 1 47 19 44 1 48 20 25 2 49 21 45 1 50 21 46 1 51 21 47 1 52 22 26 2 53 22 48 1 54 23 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 25 27 1 60 25 56 1 61 26 27 1 62 26 57 1 @SUBSTRUCTURE 1 noname 1