@MOLECULE adenanthin f 65 68 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8150 -1.7095 -0.1668 O.3 1 UNL1111111111 -0.4631 2 O 0.1783 3.5228 0.4328 O.3 1 UNL1111111111 -0.5919 3 O 1.9327 2.1930 1.9476 O.3 1 UNL1111111111 -0.5865 4 O 3.4280 -0.2885 -1.0003 O.3 1 UNL1111111111 -0.4541 5 O -2.0595 0.0293 -2.2684 O.2 1 UNL1111111111 -0.4235 6 O -2.5145 -3.6060 0.9976 O.2 1 UNL1111111111 -0.5224 7 O 5.6508 -0.0136 -0.8014 O.2 1 UNL1111111111 -0.5191 8 C 0.6141 0.3907 0.9368 C.3 1 UNL1111111111 0.0241 9 C -0.5275 1.1981 0.2246 C.3 1 UNL1111111111 -0.1976 10 C -1.8343 0.3668 0.1481 C.3 1 UNL1111111111 -0.0876 11 C 0.8436 -0.8447 0.0055 C.3 1 UNL1111111111 -0.1339 12 C -1.6592 -1.1159 0.4576 C.3 1 UNL1111111111 0.1480 13 C 2.0891 -1.7158 0.3197 C.3 1 UNL1111111111 0.0735 14 C -0.4075 -1.7245 -0.1548 C.3 1 UNL1111111111 -0.3396 15 C -2.9463 0.9693 1.0378 C.3 1 UNL1111111111 -0.2948 16 C -0.8246 2.5958 0.8220 C.3 1 UNL1111111111 0.1621 17 C 1.9430 1.2146 0.9255 C.3 1 UNL1111111111 0.1608 18 C -3.3132 2.2397 0.2413 C.3 1 UNL1111111111 -0.0995 19 C -2.1642 3.2459 0.4010 C.3 1 UNL1111111111 -0.3350 20 C 3.3402 -0.8021 0.3411 C.3 1 UNL1111111111 0.1147 21 C -2.3909 0.6049 -1.2717 C.2 1 UNL1111111111 0.4637 22 C 3.1838 0.3826 1.2781 C.3 1 UNL1111111111 -0.3541 23 C 0.2455 0.0585 2.3822 C.3 1 UNL1111111111 -0.4553 24 C -3.3519 1.7420 -1.1827 C.2 1 UNL1111111111 -0.1362 25 C 2.0267 -2.4724 1.6500 C.3 1 UNL1111111111 -0.4667 26 C 2.2811 -2.7438 -0.8129 C.3 1 UNL1111111111 -0.4616 27 C -4.0924 2.1934 -2.1886 C.2 1 UNL1111111111 -0.2467 28 C -3.1291 -2.9823 0.1711 C.2 1 UNL1111111111 0.6415 29 C 4.6441 0.0914 -1.4538 C.2 1 UNL1111111111 0.6342 30 C -4.3127 -3.4251 -0.6184 C.3 1 UNL1111111111 -0.5121 31 C 4.5128 0.6296 -2.8386 C.3 1 UNL1111111111 -0.5122 32 H -0.1677 1.3732 -0.8256 H 1 UNL1111111111 0.1502 33 H 1.0550 -0.4046 -1.0129 H 1 UNL1111111111 0.1536 34 H -1.7301 -1.3209 1.5511 H 1 UNL1111111111 0.1499 35 H -0.5887 -1.9027 -1.2381 H 1 UNL1111111111 0.1705 36 H -0.2515 -2.7315 0.2853 H 1 UNL1111111111 0.1685 37 H -2.6220 1.1787 2.0654 H 1 UNL1111111111 0.1542 38 H -3.8066 0.2820 1.1185 H 1 UNL1111111111 0.1559 39 H -0.7144 2.5888 1.9322 H 1 UNL1111111111 0.1556 40 H 2.0754 1.7151 -0.0582 H 1 UNL1111111111 0.1109 41 H -4.2773 2.6780 0.5641 H 1 UNL1111111111 0.1478 42 H -2.0191 3.8132 -0.5393 H 1 UNL1111111111 0.1572 43 H -2.4307 4.0128 1.1534 H 1 UNL1111111111 0.1551 44 H 4.2611 -1.3845 0.5666 H 1 UNL1111111111 0.1441 45 H 4.0810 1.0356 1.2345 H 1 UNL1111111111 0.1710 46 H 3.1301 0.0507 2.3336 H 1 UNL1111111111 0.1689 47 H 0.0649 -1.0113 2.5315 H 1 UNL1111111111 0.1533 48 H 1.0448 0.3519 3.0806 H 1 UNL1111111111 0.1701 49 H -0.6478 0.5929 2.7194 H 1 UNL1111111111 0.1399 50 H 1.1018 -3.0566 1.7362 H 1 UNL1111111111 0.1577 51 H 2.8604 -3.1774 1.7473 H 1 UNL1111111111 0.1467 52 H 2.0673 -1.7998 2.5135 H 1 UNL1111111111 0.1541 53 H 3.2435 -3.2586 -0.7247 H 1 UNL1111111111 0.1453 54 H 1.4999 -3.5105 -0.8014 H 1 UNL1111111111 0.1487 55 H 2.2592 -2.2641 -1.7986 H 1 UNL1111111111 0.1548 56 H 0.3419 3.5066 -0.5281 H 1 UNL1111111111 0.3261 57 H 1.4188 2.9721 1.6472 H 1 UNL1111111111 0.3423 58 H -4.7882 3.0150 -2.1038 H 1 UNL1111111111 0.1494 59 H -4.0529 1.7623 -3.1828 H 1 UNL1111111111 0.1629 60 H -4.1882 -3.2037 -1.6915 H 1 UNL1111111111 0.1900 61 H -5.2265 -2.9062 -0.2910 H 1 UNL1111111111 0.1826 62 H -4.4774 -4.5076 -0.5067 H 1 UNL1111111111 0.1840 63 H 4.7979 1.6931 -2.8655 H 1 UNL1111111111 0.1839 64 H 3.4892 0.5428 -3.2339 H 1 UNL1111111111 0.1843 65 H 5.1865 0.0956 -3.5259 H 1 UNL1111111111 0.1812 @BOND 1 1 12 1 2 1 28 1 3 2 16 1 4 2 56 1 5 3 17 1 6 3 57 1 7 4 20 1 8 4 29 1 9 5 21 2 10 6 28 2 11 7 29 2 12 8 9 1 13 8 11 1 14 8 17 1 15 8 23 1 16 9 10 1 17 9 16 1 18 9 32 1 19 10 12 1 20 10 15 1 21 10 21 1 22 11 13 1 23 11 14 1 24 11 33 1 25 12 14 1 26 12 34 1 27 13 20 1 28 13 25 1 29 13 26 1 30 14 35 1 31 14 36 1 32 15 18 1 33 15 37 1 34 15 38 1 35 16 19 1 36 16 39 1 37 17 22 1 38 17 40 1 39 18 19 1 40 18 24 1 41 18 41 1 42 19 42 1 43 19 43 1 44 20 22 1 45 20 44 1 46 21 24 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 23 49 1 52 24 27 2 53 25 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 26 55 1 59 27 58 1 60 27 59 1 61 28 30 1 62 29 31 1 63 30 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 31 64 1 68 31 65 1