@MOLECULE 7,7,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.1~8,11~.0~4,9~.0~10,15~]tricosa-4,10,12,14-tetraen-19-yl 3,4,5-trihydroxybenzoate 68 73 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.9963 0.4977 1.3142 O.3 1 UNL1111111111 -0.3503 2 O -0.8728 -1.8692 -0.9030 O.3 1 UNL1111111111 -0.4006 3 O 1.1763 -1.4638 0.8417 O.3 1 UNL1111111111 -0.3677 4 O -3.5544 -0.7039 2.6488 O.3 1 UNL1111111111 -0.5410 5 O -0.3680 0.7777 -0.3778 O.3 1 UNL1111111111 -0.4176 6 O -6.1262 -1.7263 1.9903 O.3 1 UNL1111111111 -0.5510 7 O -4.3453 -3.0592 1.4768 O.3 1 UNL1111111111 -0.5475 8 O 2.1768 -0.7501 -2.4666 O.3 1 UNL1111111111 -0.5437 9 O 2.9638 -0.1713 0.4778 O.3 1 UNL1111111111 -0.5018 10 O -6.5137 -2.2036 -0.6953 O.2 1 UNL1111111111 -0.3635 11 O -1.7874 -1.2758 -2.8809 O.2 1 UNL1111111111 -0.4680 12 O -6.0068 3.1980 0.9601 O.3 1 UNL1111111111 -0.4515 13 O 3.3742 -3.1328 0.6501 O.3 1 UNL1111111111 -0.5506 14 O -0.4698 2.1672 -2.1381 O.2 1 UNL1111111111 -0.4731 15 O -4.4486 4.9236 -0.5335 O.3 1 UNL1111111111 -0.4267 16 O 3.0701 2.0218 0.8962 O.2 1 UNL1111111111 -0.5015 17 O 7.5731 -1.9349 0.2762 O.3 1 UNL1111111111 -0.4802 18 O 8.2117 2.6920 0.6360 O.3 1 UNL1111111111 -0.4137 19 O 9.2116 0.2600 0.3706 O.3 1 UNL1111111111 -0.3935 20 C -2.9569 -0.4282 0.3616 C.3 1 UNL1111111111 -0.1447 21 C -4.1192 -0.6481 1.3882 C.3 1 UNL1111111111 0.4053 22 C -3.1248 1.0330 0.0313 C.ar 1 UNL1111111111 -0.0696 23 C -5.0282 -1.8875 1.1589 C.3 1 UNL1111111111 0.3430 24 C -3.0970 -1.3000 -0.8457 C.2 1 UNL1111111111 -0.0162 25 C 0.4523 -1.9530 -1.4317 C.3 1 UNL1111111111 0.0583 26 C 0.8956 -0.5590 -1.9100 C.3 1 UNL1111111111 0.0622 27 C 0.9710 0.4349 -0.7401 C.3 1 UNL1111111111 -0.0028 28 C -4.3420 1.4601 0.5963 C.ar 1 UNL1111111111 0.1151 29 C 1.2395 -2.4224 -0.1993 C.3 1 UNL1111111111 0.0439 30 C 1.5328 -0.1540 0.5690 C.3 1 UNL1111111111 0.3230 31 C -2.3513 1.9597 -0.6466 C.ar 1 UNL1111111111 -0.0699 32 C -5.3826 -2.0356 -0.3366 C.2 1 UNL1111111111 0.4118 33 C -4.1941 -1.9783 -1.2031 C.2 1 UNL1111111111 -0.2207 34 C -1.8832 -1.4462 -1.6959 C.2 1 UNL1111111111 0.5857 35 C -4.8391 2.7418 0.4423 C.ar 1 UNL1111111111 0.0908 36 C 2.6939 -2.7782 -0.5361 C.3 1 UNL1111111111 -0.0433 37 C -1.0037 1.6828 -1.1757 C.2 1 UNL1111111111 0.6025 38 C -2.8262 3.2665 -0.8332 C.ar 1 UNL1111111111 -0.1946 39 C -4.0585 3.6506 -0.3062 C.ar 1 UNL1111111111 0.2347 40 C 3.6463 0.9835 0.6934 C.2 1 UNL1111111111 0.6285 41 C 5.0974 0.7473 0.6104 C.ar 1 UNL1111111111 -0.0825 42 C 5.9434 1.8573 0.6713 C.ar 1 UNL1111111111 -0.2378 43 C 5.6065 -0.5414 0.4743 C.ar 1 UNL1111111111 -0.2209 44 C 6.9862 -0.7122 0.3992 C.ar 1 UNL1111111111 0.1587 45 C 7.3223 1.6707 0.5896 C.ar 1 UNL1111111111 0.2032 46 C 7.8681 0.3785 0.4493 C.ar 1 UNL1111111111 0.1466 47 H -1.9680 -0.6189 0.8770 H 1 UNL1111111111 0.2364 48 H 0.4738 -2.6907 -2.2621 H 1 UNL1111111111 0.1610 49 H 0.2109 -0.1727 -2.7076 H 1 UNL1111111111 0.1725 50 H 1.5369 1.3547 -1.0260 H 1 UNL1111111111 0.1785 51 H 0.7220 -3.2794 0.3066 H 1 UNL1111111111 0.1753 52 H 1.2082 0.4002 1.4823 H 1 UNL1111111111 0.1732 53 H -4.2583 -2.5618 -2.1281 H 1 UNL1111111111 0.2011 54 H -4.2158 -0.4714 3.3481 H 1 UNL1111111111 0.3563 55 H 3.2387 -1.9394 -1.0159 H 1 UNL1111111111 0.1652 56 H 2.7668 -3.6792 -1.1702 H 1 UNL1111111111 0.1452 57 H -2.2351 3.9961 -1.3960 H 1 UNL1111111111 0.2026 58 H -6.8735 -2.3167 1.7218 H 1 UNL1111111111 0.3583 59 H -3.9755 -3.0183 2.3936 H 1 UNL1111111111 0.3556 60 H 2.4293 0.0215 -3.0197 H 1 UNL1111111111 0.3340 61 H -6.5006 2.4530 1.4027 H 1 UNL1111111111 0.3533 62 H 3.2034 -2.4373 1.3299 H 1 UNL1111111111 0.3335 63 H -5.3411 5.1042 -0.1262 H 1 UNL1111111111 0.3453 64 H 5.5221 2.8571 0.7837 H 1 UNL1111111111 0.1854 65 H 4.9442 -1.4089 0.4243 H 1 UNL1111111111 0.1958 66 H 6.8870 -2.6507 0.2136 H 1 UNL1111111111 0.3498 67 H 7.7522 3.5650 0.7458 H 1 UNL1111111111 0.3207 68 H 9.4679 -0.6997 0.2619 H 1 UNL1111111111 0.3343 @BOND 1 1 21 1 2 1 28 1 3 2 25 1 4 2 34 1 5 3 29 1 6 3 30 1 7 4 21 1 8 4 54 1 9 5 27 1 10 5 37 1 11 6 23 1 12 6 58 1 13 7 23 1 14 7 59 1 15 8 26 1 16 8 60 1 17 9 30 1 18 9 40 1 19 10 32 2 20 11 34 2 21 12 35 1 22 12 61 1 23 13 36 1 24 13 62 1 25 14 37 2 26 15 39 1 27 15 63 1 28 16 40 2 29 17 44 1 30 17 66 1 31 18 45 1 32 18 67 1 33 19 46 1 34 19 68 1 35 20 21 1 36 20 22 1 37 20 24 1 38 20 47 1 39 21 23 1 40 22 28 ar 41 22 31 ar 42 23 32 1 43 24 33 2 44 24 34 1 45 25 26 1 46 25 29 1 47 25 48 1 48 26 27 1 49 26 49 1 50 27 30 1 51 27 50 1 52 28 35 ar 53 29 36 1 54 29 51 1 55 30 52 1 56 31 37 1 57 31 38 ar 58 32 33 1 59 33 53 1 60 35 39 ar 61 36 55 1 62 36 56 1 63 38 39 ar 64 38 57 1 65 40 41 1 66 41 42 ar 67 41 43 ar 68 42 45 ar 69 42 64 1 70 43 44 ar 71 43 65 1 72 44 46 ar 73 45 46 ar