@MOLECULE loganin 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4541 1.6124 -0.0830 O.3 1 UNL11111111111 -0.5332 2 O 0.6162 0.6793 -1.9116 O.2 1 UNL11111111111 -0.3500 3 O 5.2064 0.6182 0.4824 O.3 1 UNL11111111111 -0.5619 4 O -2.1926 0.7611 -1.3565 O.3 1 UNL11111111111 -0.4074 5 O -2.0426 3.4343 1.1014 O.3 1 UNL11111111111 -0.5162 6 O -1.7872 0.8131 2.1062 O.3 1 UNL11111111111 -0.5577 7 O 1.3395 -2.8267 1.1468 O.3 1 UNL11111111111 -0.3805 8 O -3.6056 -1.1255 1.4192 O.3 1 UNL11111111111 -0.5291 9 O -0.1041 -3.1868 -0.5241 O.2 1 UNL11111111111 -0.5776 10 O -1.9357 -2.0969 -2.1657 O.3 1 UNL11111111111 -0.5867 11 C 1.8307 1.2666 0.1300 C.3 1 UNL11111111111 -0.2054 12 C 1.7057 -0.1978 0.6235 C.3 1 UNL11111111111 -0.0382 13 C 3.2088 1.4110 -0.5590 C.3 1 UNL11111111111 -0.1056 14 C 4.0236 0.1592 -0.1439 C.3 1 UNL11111111111 0.1524 15 C 3.1647 -0.6508 0.8399 C.3 1 UNL11111111111 -0.3369 16 C 0.7188 1.6237 -0.8507 C.3 1 UNL11111111111 0.3294 17 C 0.9929 -1.0737 -0.3590 C.2 1 UNL11111111111 -0.3902 18 C 3.8969 2.7118 -0.1640 C.3 1 UNL11111111111 -0.4392 19 C -1.6837 1.8908 -0.7245 C.3 1 UNL11111111111 0.2887 20 C 0.5693 -0.6133 -1.5603 C.2 1 UNL11111111111 0.2621 21 C -2.6221 2.3576 0.4231 C.3 1 UNL11111111111 0.0269 22 C -2.9318 1.1938 1.3787 C.3 1 UNL11111111111 0.0453 23 C -3.4445 -0.0182 0.5723 C.3 1 UNL11111111111 0.0473 24 C -2.4290 -0.3759 -0.5319 C.3 1 UNL11111111111 0.0014 25 C 0.6859 -2.4406 0.0236 C.2 1 UNL11111111111 0.6415 26 C -2.9773 -1.4351 -1.5005 C.3 1 UNL11111111111 0.0040 27 C 1.0128 -4.1279 1.6321 C.3 1 UNL11111111111 -0.1698 28 H 1.7732 1.9474 1.0127 H 1 UNL11111111111 0.1715 29 H 1.1566 -0.2235 1.5964 H 1 UNL11111111111 0.1474 30 H 3.0850 1.3898 -1.6684 H 1 UNL11111111111 0.1438 31 H 4.3231 -0.4386 -1.0293 H 1 UNL11111111111 0.1147 32 H 3.4763 -0.4383 1.8797 H 1 UNL11111111111 0.1586 33 H 3.2882 -1.7363 0.6998 H 1 UNL11111111111 0.1605 34 H 0.8305 2.5805 -1.4037 H 1 UNL11111111111 0.1451 35 H 4.0861 2.7555 0.9177 H 1 UNL11111111111 0.1623 36 H 4.8828 2.7944 -0.6431 H 1 UNL11111111111 0.1601 37 H 3.3080 3.5883 -0.4472 H 1 UNL11111111111 0.1358 38 H -1.5611 2.6230 -1.5483 H 1 UNL11111111111 0.1474 39 H 0.1469 -1.1860 -2.3976 H 1 UNL11111111111 0.2062 40 H -3.5534 2.7916 -0.0114 H 1 UNL11111111111 0.1641 41 H 5.7192 -0.1315 0.8349 H 1 UNL11111111111 0.3123 42 H -3.6429 1.4890 2.1838 H 1 UNL11111111111 0.1691 43 H -4.4640 0.1547 0.1645 H 1 UNL11111111111 0.1577 44 H -1.4677 -0.7096 -0.0857 H 1 UNL11111111111 0.1449 45 H -3.5515 -0.9713 -2.3274 H 1 UNL11111111111 0.1551 46 H -3.6045 -2.1722 -0.9622 H 1 UNL11111111111 0.1402 47 H -1.3251 3.1103 1.7000 H 1 UNL11111111111 0.3352 48 H -1.0058 0.7384 1.5076 H 1 UNL11111111111 0.3391 49 H -2.8476 -1.1828 2.0496 H 1 UNL11111111111 0.3336 50 H -1.3596 -2.6051 -1.5490 H 1 UNL11111111111 0.3517 51 H -0.0569 -4.1921 1.8591 H 1 UNL11111111111 0.1442 52 H 1.6216 -4.2067 2.5396 H 1 UNL11111111111 0.1442 53 H 1.2902 -4.8873 0.8937 H 1 UNL11111111111 0.1420 @BOND 1 1 16 1 2 1 19 1 3 2 16 1 4 2 20 1 5 3 14 1 6 3 41 1 7 4 19 1 8 4 24 1 9 5 21 1 10 5 47 1 11 6 22 1 12 6 48 1 13 7 25 1 14 7 27 1 15 8 23 1 16 8 49 1 17 9 25 2 18 10 26 1 19 10 50 1 20 11 12 1 21 11 13 1 22 11 16 1 23 11 28 1 24 12 15 1 25 12 17 1 26 12 29 1 27 13 14 1 28 13 18 1 29 13 30 1 30 14 15 1 31 14 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 17 20 2 36 17 25 1 37 18 35 1 38 18 36 1 39 18 37 1 40 19 21 1 41 19 38 1 42 20 39 1 43 21 22 1 44 21 40 1 45 22 23 1 46 22 42 1 47 23 24 1 48 23 43 1 49 24 26 1 50 24 44 1 51 26 45 1 52 26 46 1 53 27 51 1 54 27 52 1 55 27 53 1