@MOLECULE 2,4-dihydroxy-3-({3-[(1s,5s,6r,7s,8r)-7-hydroxy-5-methyl-9-methylene-4-oxotricyclo[6.2.2.0~1,6~]dodec-2-en-5-yl]propanoyl}amino)benzoic acid 59 62 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4138 -2.1160 0.3252 O.3 1 UNL1111111111 -0.5617 2 O -1.4761 3.0789 -0.8365 O.2 1 UNL1111111111 -0.4341 3 O 1.4545 -0.3314 -1.7899 O.2 1 UNL1111111111 -0.5136 4 O 4.0982 1.2029 1.4320 O.3 1 UNL1111111111 -0.4645 5 O 2.7794 -2.4828 -1.0956 O.3 1 UNL1111111111 -0.4037 6 O 8.1067 0.4518 0.4409 O.3 1 UNL1111111111 -0.5367 7 O 6.7080 1.7372 1.5969 O.2 1 UNL1111111111 -0.5827 8 N 2.0800 -0.2734 0.3929 N.am 1 UNL1111111111 -0.5455 9 C -4.6108 0.7091 0.5209 C.3 1 UNL1111111111 0.0378 10 C -3.2494 0.1345 0.0469 C.3 1 UNL1111111111 -0.1950 11 C -3.4280 -1.3608 -0.2969 C.3 1 UNL1111111111 0.1628 12 C -4.8153 -1.8550 0.1823 C.3 1 UNL1111111111 -0.1939 13 C -2.5566 0.9517 -1.0618 C.3 1 UNL1111111111 -0.0265 14 C -5.7739 0.3864 -0.4456 C.3 1 UNL1111111111 -0.2837 15 C -4.9415 0.0034 1.8654 C.3 1 UNL1111111111 -0.3161 16 C -5.8945 -1.1349 -0.6424 C.3 1 UNL1111111111 -0.2628 17 C -4.9755 -1.4789 1.6305 C.2 1 UNL1111111111 0.0492 18 C -4.5376 2.1914 0.7190 C.2 1 UNL1111111111 -0.1010 19 C -1.1576 0.3863 -1.3828 C.3 1 UNL1111111111 -0.2526 20 C -2.4357 2.3979 -0.5711 C.2 1 UNL1111111111 0.4475 21 C -3.3326 1.0224 -2.3843 C.3 1 UNL1111111111 -0.4535 22 C -3.5576 2.9490 0.2206 C.2 1 UNL1111111111 -0.2978 23 C -5.1176 -2.3698 2.6111 C.2 1 UNL1111111111 -0.3925 24 C -0.2370 0.2540 -0.1671 C.3 1 UNL1111111111 -0.3620 25 C 1.1474 -0.1313 -0.6379 C.2 1 UNL1111111111 0.6099 26 C 3.4234 -0.5785 0.0937 C.ar 1 UNL1111111111 -0.0440 27 C 4.4713 0.2158 0.6066 C.ar 1 UNL1111111111 0.3655 28 C 3.7789 -1.6630 -0.7279 C.ar 1 UNL1111111111 0.3604 29 C 5.8173 -0.0430 0.2772 C.ar 1 UNL1111111111 -0.3776 30 C 5.1160 -1.9080 -1.0986 C.ar 1 UNL1111111111 -0.3818 31 C 6.1175 -1.1008 -0.5973 C.ar 1 UNL1111111111 0.0570 32 C 6.8574 0.7972 0.8359 C.2 1 UNL1111111111 0.6930 33 H -2.5635 0.1826 0.9387 H 1 UNL1111111111 0.1609 34 H -3.2616 -1.5822 -1.3731 H 1 UNL1111111111 0.1509 35 H -4.8850 -2.9559 0.0340 H 1 UNL1111111111 0.1580 36 H -6.7175 0.7941 -0.0387 H 1 UNL1111111111 0.1406 37 H -5.6309 0.8947 -1.4145 H 1 UNL1111111111 0.1493 38 H -4.1990 0.2693 2.6410 H 1 UNL1111111111 0.1561 39 H -5.9175 0.3513 2.2565 H 1 UNL1111111111 0.1594 40 H -5.7967 -1.3992 -1.7105 H 1 UNL1111111111 0.1412 41 H -6.8965 -1.4859 -0.3349 H 1 UNL1111111111 0.1436 42 H -5.3552 2.6225 1.2992 H 1 UNL1111111111 0.1507 43 H -0.6647 1.0440 -2.1358 H 1 UNL1111111111 0.1760 44 H -1.2544 -0.6033 -1.8751 H 1 UNL1111111111 0.1609 45 H -4.2323 1.6439 -2.3039 H 1 UNL1111111111 0.1474 46 H -3.6406 0.0278 -2.7242 H 1 UNL1111111111 0.1527 47 H -2.7157 1.4627 -3.1810 H 1 UNL1111111111 0.1637 48 H -3.5162 4.0283 0.3730 H 1 UNL1111111111 0.1765 49 H -2.5682 -2.2048 1.2878 H 1 UNL1111111111 0.3193 50 H -5.1468 -3.4359 2.4544 H 1 UNL1111111111 0.1551 51 H -5.2276 -2.1037 3.6498 H 1 UNL1111111111 0.1531 52 H -0.2009 1.2093 0.3948 H 1 UNL1111111111 0.1719 53 H -0.6224 -0.5289 0.5227 H 1 UNL1111111111 0.1797 54 H 1.8837 0.0311 1.3353 H 1 UNL1111111111 0.3217 55 H 5.3486 -2.7301 -1.7669 H 1 UNL1111111111 0.1712 56 H 7.1619 -1.2831 -0.8731 H 1 UNL1111111111 0.1711 57 H 4.9038 1.7339 1.7557 H 1 UNL1111111111 0.3832 58 H 3.0377 -3.0772 -1.8482 H 1 UNL1111111111 0.3271 59 H 8.8061 1.0402 0.8279 H 1 UNL1111111111 0.3588 @BOND 1 1 11 1 2 1 49 1 3 2 20 2 4 3 25 2 5 4 27 1 6 4 57 1 7 5 28 1 8 5 58 1 9 6 32 1 10 6 59 1 11 7 32 2 12 8 25 am 13 8 26 1 14 8 54 1 15 9 10 1 16 9 14 1 17 9 15 1 18 9 18 1 19 10 11 1 20 10 13 1 21 10 33 1 22 11 12 1 23 11 34 1 24 12 16 1 25 12 17 1 26 12 35 1 27 13 19 1 28 13 20 1 29 13 21 1 30 14 16 1 31 14 36 1 32 14 37 1 33 15 17 1 34 15 38 1 35 15 39 1 36 16 40 1 37 16 41 1 38 17 23 2 39 18 22 2 40 18 42 1 41 19 24 1 42 19 43 1 43 19 44 1 44 20 22 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 48 1 49 23 50 1 50 23 51 1 51 24 25 1 52 24 52 1 53 24 53 1 54 26 27 ar 55 26 28 ar 56 27 29 ar 57 28 30 ar 58 29 31 ar 59 29 32 1 60 30 31 ar 61 30 55 1 62 31 56 1