@MOLECULE 91826939 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7104 -1.1247 -0.0719 O.3 1 noname -0.1999 2 O2 -3.7331 -3.4143 0.1735 O.2 1 noname -0.2938 3 O3 -1.3376 -1.0565 -2.4169 O.2 1 noname -0.2490 4 N1 -5.3223 1.6082 -0.4122 N.3 1 noname -0.3032 5 C1 -3.5999 -1.6385 -1.5437 C.3 1 noname 0.1157 6 C2 -4.6077 -0.8586 -0.6245 C.3 1 noname -0.0182 7 C3 -4.0542 -1.3731 -3.0186 C.3 1 noname -0.0310 8 C4 -4.2847 0.6054 -0.2695 C.3 1 noname -0.0003 9 C5 -5.0540 -2.4151 -3.6025 C.3 1 noname -0.0514 10 C6 -3.6781 -3.1257 -1.0415 C.2 1 noname 0.1441 11 C7 -4.6698 -3.9016 -3.3124 C.3 1 noname -0.0463 12 C8 -3.6826 -4.2123 -2.1473 C.3 1 noname 0.0072 13 C9 -4.8155 2.4712 -1.5039 C.3 1 noname -0.0018 14 C10 -5.1137 2.2314 0.9062 C.3 1 noname -0.0018 15 C11 -2.0963 -1.2431 -1.4412 C.2 1 noname 0.1483 16 C12 -5.7674 3.5941 -1.9234 C.3 1 noname -0.0404 17 C13 -6.1082 3.3303 1.3761 C.3 1 noname -0.0404 18 C14 -5.7980 4.7197 -0.8574 C.3 1 noname -0.0520 19 C15 -6.6522 4.4120 0.3961 C.3 1 noname -0.0520 20 C16 -0.3446 -0.7597 0.0479 C.3 1 noname 0.0815 21 C17 0.0052 -0.8895 1.4699 C.2 1 noname -0.0434 22 C18 -0.2372 0.2062 2.3662 C.2 1 noname -0.0497 23 C19 0.5528 -2.1331 1.9248 C.2 1 noname -0.0497 24 C20 0.0737 0.0511 3.7554 C.2 1 noname -0.0585 25 C21 0.8646 -2.2933 3.3141 C.2 1 noname -0.0585 26 C22 0.6176 -1.1975 4.2009 C.2 1 noname -0.0611 27 H1 -5.6088 -0.9164 -1.0517 H 1 noname 0.0295 28 H2 -4.6486 -1.3742 0.3350 H 1 noname 0.0295 29 H3 -4.4857 -0.3749 -3.0919 H 1 noname 0.0282 30 H4 -3.1524 -1.4564 -3.6253 H 1 noname 0.0282 31 H5 -3.8703 0.6522 0.7376 H 1 noname 0.0431 32 H6 -3.4573 0.8967 -0.9165 H 1 noname 0.0431 33 H7 -6.0534 -2.2160 -3.2157 H 1 noname 0.0267 34 H8 -5.1501 -2.2660 -4.6780 H 1 noname 0.0267 35 H9 -5.5766 -4.4935 -3.1880 H 1 noname 0.0271 36 H10 -4.1714 -4.2880 -4.2014 H 1 noname 0.0271 37 H11 -3.9325 -5.1777 -1.7071 H 1 noname 0.0346 38 H12 -2.6948 -4.1898 -2.6077 H 1 noname 0.0346 39 H13 -4.5746 1.8563 -2.3711 H 1 noname 0.0430 40 H14 -3.9063 2.9354 -1.1218 H 1 noname 0.0430 41 H15 -5.0435 1.4550 1.6680 H 1 noname 0.0430 42 H16 -4.1427 2.7200 0.8258 H 1 noname 0.0430 43 H17 -6.9415 2.8651 1.9027 H 1 noname 0.0279 44 H18 -5.5466 3.8683 2.1399 H 1 noname 0.0279 45 H19 -6.7712 3.1898 -2.0537 H 1 noname 0.0279 46 H20 -5.3714 4.0282 -2.8415 H 1 noname 0.0279 47 H21 -6.1460 5.6452 -1.3161 H 1 noname 0.0267 48 H22 -4.7622 4.8710 -0.5533 H 1 noname 0.0267 49 H23 -7.6647 4.1488 0.0901 H 1 noname 0.0267 50 H24 -6.7268 5.3233 0.9895 H 1 noname 0.0267 51 H25 -0.2166 0.2766 -0.2646 H 1 noname 0.0624 52 H26 0.2171 -1.4506 -0.5809 H 1 noname 0.0624 53 H27 -0.6254 1.0828 2.0180 H 1 noname 0.0626 54 H28 0.7186 -2.8952 1.2674 H 1 noname 0.0626 55 H29 -0.0886 0.8131 4.4138 H 1 noname 0.0622 56 H30 1.2540 -3.1690 3.6633 H 1 noname 0.0622 57 H31 0.8377 -1.3099 5.1905 H 1 noname 0.0622 @BOND 1 1 15 1 2 1 20 1 3 2 10 2 4 3 15 2 5 4 8 1 6 4 13 1 7 4 14 1 8 5 6 1 9 5 7 1 10 5 10 1 11 5 15 1 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 31 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 12 1 24 11 12 1 25 11 35 1 26 11 36 1 27 12 37 1 28 12 38 1 29 13 16 1 30 13 39 1 31 13 40 1 32 14 17 1 33 14 41 1 34 14 42 1 35 16 18 1 36 16 45 1 37 16 46 1 38 17 19 1 39 17 43 1 40 17 44 1 41 18 19 1 42 18 47 1 43 18 48 1 44 19 49 1 45 19 50 1 46 20 21 1 47 20 51 1 48 20 52 1 49 21 22 2 50 21 23 1 51 22 24 1 52 22 53 1 53 23 25 2 54 23 54 1 55 24 26 2 56 24 55 1 57 25 26 1 58 25 56 1 59 26 57 1 @SUBSTRUCTURE 1 noname 1