@MOLECULE DB01998 69 70 1 SMALL USER_CHARGES @ATOM 1 O1 0.2751 -0.6042 1.5523 O.3 1 noname -0.3412 2 C1 1.3338 -0.3457 0.6085 C.3 1 noname 0.1899 3 C2 -0.2252 0.4059 2.4321 C.3 1 noname 0.1124 4 O2 2.0395 -1.5867 0.5191 O.3 1 noname -0.3129 5 C3 2.2534 0.8652 0.9493 C.3 1 noname 0.1335 6 C4 0.0052 1.8716 1.9839 C.3 1 noname 0.1112 7 C5 -1.6980 0.0539 2.6537 C.3 1 noname 0.0722 8 C6 1.3645 -2.7121 -0.1441 C.3 1 noname 0.2236 9 O3 3.2258 0.4953 1.9154 O.3 1 noname -0.3849 10 C7 1.4458 2.1035 1.4472 C.3 1 noname 0.1134 11 O4 -0.2451 2.7541 3.0619 O.3 1 noname -0.3874 12 O5 -1.7935 -1.2379 3.2355 O.3 1 noname -0.3934 13 O6 2.3090 -3.7691 -0.3153 O.3 1 noname -0.3392 14 C8 0.9263 -2.4700 -1.6061 C.3 1 noname 0.1387 15 C9 0.2415 -3.3932 0.6769 C.3 1 noname 0.1002 16 O7 1.3616 3.0420 0.3728 O.3 1 noname -0.3873 17 C10 3.0916 -3.4322 -1.4777 C.3 1 noname 0.0923 18 O8 0.3924 -1.1600 -1.7295 O.3 1 noname -0.3845 19 C11 2.2315 -2.5644 -2.3944 C.3 1 noname 0.1117 20 O9 0.7832 -3.9067 1.8849 O.3 1 noname -0.3905 21 C12 4.3317 -2.6462 -1.0473 C.3 1 noname 0.0023 22 O10 1.9986 -3.2514 -3.6151 O.3 1 noname -0.3874 23 C13 5.1725 -3.5006 -0.0965 C.3 1 noname 0.0567 24 O11 6.3234 -2.7711 0.3029 O.3 1 noname -0.3929 25 C14 5.6039 -4.7834 -0.8101 C.3 1 noname -0.0269 26 C15 6.4447 -5.6378 0.1407 C.3 1 noname -0.0508 27 C16 6.8762 -6.9206 -0.5729 C.3 1 noname -0.0532 28 C17 7.7169 -7.7750 0.3779 C.3 1 noname -0.0533 29 C18 8.1484 -9.0578 -0.3356 C.3 1 noname -0.0535 30 C19 8.9892 -9.9122 0.6152 C.3 1 noname -0.0561 31 C20 9.4206 -11.1950 -0.0984 C.3 1 noname -0.0654 32 H1 0.8776 -0.1133 -0.3537 H 1 noname 0.0953 33 H2 0.3802 0.3215 3.3346 H 1 noname 0.0657 34 H3 2.8428 1.1326 0.0722 H 1 noname 0.0682 35 H4 -0.7303 2.1408 1.2258 H 1 noname 0.0657 36 H5 -2.1005 0.7392 3.3996 H 1 noname 0.0591 37 H6 -2.1755 -0.0309 1.6775 H 1 noname 0.0591 38 H7 2.8693 0.6309 2.7964 H 1 noname 0.2108 39 H8 2.0175 2.5272 2.2729 H 1 noname 0.0658 40 H9 -0.4292 2.2459 3.8553 H 1 noname 0.2106 41 H10 -1.7877 -1.1592 4.1922 H 1 noname 0.2101 42 H11 0.1260 -3.1142 -1.9703 H 1 noname 0.0687 43 H12 -0.4695 -2.6264 0.9846 H 1 noname 0.0621 44 H13 -0.1042 -4.2664 0.1236 H 1 noname 0.0621 45 H14 1.2963 2.5696 -0.4604 H 1 noname 0.2106 46 H15 3.3777 -4.3679 -1.9581 H 1 noname 0.0633 47 H16 0.2425 -0.7919 -0.8557 H 1 noname 0.2108 48 H17 2.6710 -1.6176 -2.7082 H 1 noname 0.0657 49 H18 0.7713 -4.8663 1.8585 H 1 noname 0.2102 50 H19 4.9318 -2.4897 -1.9437 H 1 noname 0.0320 51 H20 3.9780 -1.7906 -0.4721 H 1 noname 0.0320 52 H21 2.0282 -4.1983 -3.4600 H 1 noname 0.2106 53 H22 4.6324 -3.7199 0.8245 H 1 noname 0.0601 54 H23 6.3678 -2.7430 1.2615 H 1 noname 0.2104 55 H24 4.6953 -5.3476 -1.0199 H 1 noname 0.0293 56 H25 6.2601 -4.4835 -1.6272 H 1 noname 0.0293 57 H26 7.3534 -5.0736 0.3505 H 1 noname 0.0267 58 H27 5.7885 -5.9377 0.9578 H 1 noname 0.0267 59 H28 5.9675 -7.4848 -0.7827 H 1 noname 0.0266 60 H29 7.5324 -6.6207 -1.3899 H 1 noname 0.0266 61 H30 8.6256 -7.2108 0.5878 H 1 noname 0.0266 62 H31 7.0607 -8.0749 1.1950 H 1 noname 0.0266 63 H32 7.2397 -9.6220 -0.5454 H 1 noname 0.0266 64 H33 8.8046 -8.7579 -1.1527 H 1 noname 0.0266 65 H34 9.8978 -9.3480 0.8250 H 1 noname 0.0264 66 H35 8.3330 -10.2121 1.4322 H 1 noname 0.0264 67 H36 9.6759 -11.9539 0.6412 H 1 noname 0.0230 68 H37 8.6031 -11.5562 -0.7224 H 1 noname 0.0230 69 H38 10.2902 -10.9887 -0.7224 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 15 1 16 10 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 17 21 1 22 17 19 1 23 19 22 1 24 21 23 1 25 23 24 1 26 23 25 1 27 25 26 1 28 26 27 1 29 27 28 1 30 28 29 1 31 29 30 1 32 30 31 1 33 2 32 1 34 3 33 1 35 5 34 1 36 6 35 1 37 7 36 1 38 7 37 1 39 9 38 1 40 10 39 1 41 11 40 1 42 12 41 1 43 14 42 1 44 15 43 1 45 15 44 1 46 16 45 1 47 17 46 1 48 18 47 1 49 19 48 1 50 20 49 1 51 21 50 1 52 21 51 1 53 22 52 1 54 23 53 1 55 24 54 1 56 25 55 1 57 25 56 1 58 26 57 1 59 26 58 1 60 27 59 1 61 27 60 1 62 28 61 1 63 28 62 1 64 29 63 1 65 29 64 1 66 30 65 1 67 30 66 1 68 31 67 1 69 31 68 1 70 31 69 1 @SUBSTRUCTURE 1 noname 1