@MOLECULE (1s,3'r,4's,5'r,6'r)-3',5,5',7-tetrahydroxy-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3h-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2e,4e,7s,8e,10e,14s)-7-hydroxy-8,14-dimethyl-2,4,8,10-hexadecatetraenoate 83 85 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.9082 1.4291 -0.7939 O.3 1 UNL1111 -0.4279 2 O -3.5440 1.1874 1.4827 O.3 1 UNL1111 -0.4530 3 O -0.0324 2.5829 -0.2728 O.3 1 UNL1111 -0.4016 4 O -0.9788 0.1566 0.9297 O.3 1 UNL1111 -0.5244 5 O -2.0805 4.5847 -0.7222 O.3 1 UNL1111 -0.5263 6 O -5.9379 3.2108 -1.5871 O.3 1 UNL1111 -0.5432 7 O -2.8735 -1.3879 -1.9329 O.3 1 UNL1111 -0.4455 8 O -5.4405 -4.3650 0.8415 O.3 1 UNL1111 -0.4618 9 O 0.5735 2.2472 1.8699 O.2 1 UNL1111 -0.5435 10 O 8.8838 0.2034 0.3147 O.3 1 UNL1111 -0.5498 11 C -3.2125 0.6918 0.1817 C.3 1 UNL1111 0.4338 12 C -1.6958 0.9021 -0.0061 C.3 1 UNL1111 0.0547 13 C -1.3927 2.4050 0.1127 C.3 1 UNL1111 0.0072 14 C -2.2287 3.2014 -0.9006 C.3 1 UNL1111 0.0774 15 C -3.7209 2.8343 -0.7222 C.3 1 UNL1111 0.0075 16 C -3.7228 -0.7068 0.1304 C.ar 1 UNL1111 -0.2782 17 C -4.4447 -0.9690 1.3099 C.ar 1 UNL1111 0.1089 18 C -4.4107 0.2657 2.1596 C.3 1 UNL1111 -0.0341 19 C -4.5678 3.3609 -1.8894 C.3 1 UNL1111 -0.0132 20 C -3.5810 -1.6997 -0.8279 C.ar 1 UNL1111 0.4030 21 C -5.0266 -2.1933 1.5522 C.ar 1 UNL1111 -0.3363 22 C -4.1555 -2.9656 -0.6281 C.ar 1 UNL1111 -0.4854 23 C -4.8602 -3.1774 0.5573 C.ar 1 UNL1111 0.3921 24 C 0.8911 2.3835 0.7108 C.2 1 UNL1111 0.6335 25 C 2.2418 2.3893 0.1463 C.2 1 UNL1111 -0.2971 26 C 3.2952 2.1742 0.9513 C.2 1 UNL1111 -0.0174 27 C 0.8282 -3.0883 -0.2650 C.3 1 UNL1111 -0.0716 28 C 1.7924 -4.1007 -0.9162 C.3 1 UNL1111 -0.2892 29 C -0.1992 -3.8468 0.6020 C.3 1 UNL1111 -0.2666 30 C 2.9879 -3.4186 -1.5975 C.3 1 UNL1111 -0.2837 31 C 0.1206 -2.2451 -1.3305 C.3 1 UNL1111 -0.4501 32 C 4.6607 2.1295 0.4562 C.2 1 UNL1111 -0.2024 33 C -0.9099 -2.9140 1.5812 C.3 1 UNL1111 -0.4430 34 C 5.6979 1.8639 1.2642 C.2 1 UNL1111 -0.0889 35 C 3.8701 -2.7081 -0.6245 C.2 1 UNL1111 -0.1209 36 C 7.0967 1.7549 0.7643 C.3 1 UNL1111 -0.3521 37 C 7.5202 0.2668 0.6996 C.3 1 UNL1111 0.1483 38 C 6.7501 -0.4671 -0.3724 C.2 1 UNL1111 0.0069 39 C 4.7284 -1.7501 -1.0027 C.2 1 UNL1111 -0.1859 40 C 5.5896 -1.0637 -0.0542 C.2 1 UNL1111 -0.2068 41 C 7.3723 -0.4662 -1.7210 C.3 1 UNL1111 -0.4348 42 H -1.3631 0.4796 -0.9869 H 1 UNL1111 0.1829 43 H -1.5485 2.7754 1.1533 H 1 UNL1111 0.1655 44 H -1.8657 3.0472 -1.9431 H 1 UNL1111 0.1727 45 H -4.1161 3.1994 0.2524 H 1 UNL1111 0.1552 46 H -5.3944 0.7583 2.2572 H 1 UNL1111 0.1531 47 H -3.9530 0.1137 3.1536 H 1 UNL1111 0.1582 48 H -4.3469 2.8272 -2.8316 H 1 UNL1111 0.1313 49 H -4.4376 4.4516 -2.0263 H 1 UNL1111 0.1584 50 H -0.9626 0.6034 1.8110 H 1 UNL1111 0.3405 51 H -5.5835 -2.4178 2.4548 H 1 UNL1111 0.1878 52 H -2.2249 4.8484 0.2108 H 1 UNL1111 0.3160 53 H -4.0469 -3.7466 -1.3658 H 1 UNL1111 0.1733 54 H -6.1127 2.2778 -1.3330 H 1 UNL1111 0.3254 55 H -2.7589 -2.1625 -2.5405 H 1 UNL1111 0.3320 56 H 2.3219 2.5561 -0.9266 H 1 UNL1111 0.1849 57 H -5.3006 -5.0392 0.1314 H 1 UNL1111 0.3319 58 H 3.1523 2.0083 2.0281 H 1 UNL1111 0.1666 59 H 1.4162 -2.4042 0.3944 H 1 UNL1111 0.1433 60 H 2.1613 -4.8094 -0.1505 H 1 UNL1111 0.1352 61 H 1.2446 -4.7138 -1.6545 H 1 UNL1111 0.1315 62 H 0.3085 -4.6505 1.1681 H 1 UNL1111 0.1266 63 H -0.9380 -4.3519 -0.0446 H 1 UNL1111 0.1250 64 H 2.6232 -2.7207 -2.3793 H 1 UNL1111 0.1502 65 H 3.5854 -4.1817 -2.1422 H 1 UNL1111 0.1464 66 H -0.3979 -2.8654 -2.0635 H 1 UNL1111 0.1234 67 H -0.6187 -1.5772 -0.8629 H 1 UNL1111 0.1656 68 H 0.8296 -1.6048 -1.8658 H 1 UNL1111 0.1417 69 H 4.7993 2.2981 -0.6136 H 1 UNL1111 0.1646 70 H -1.6255 -3.4570 2.2051 H 1 UNL1111 0.1328 71 H -0.1991 -2.4077 2.2433 H 1 UNL1111 0.1449 72 H -1.4626 -2.1217 1.0554 H 1 UNL1111 0.1649 73 H 5.5709 1.6900 2.3332 H 1 UNL1111 0.1467 74 H 3.7821 -3.0267 0.4127 H 1 UNL1111 0.1479 75 H 7.7946 2.3148 1.4174 H 1 UNL1111 0.1534 76 H 7.2195 2.2067 -0.2422 H 1 UNL1111 0.1689 77 H 7.4176 -0.2224 1.6947 H 1 UNL1111 0.1212 78 H 4.8121 -1.4411 -2.0444 H 1 UNL1111 0.1478 79 H 5.2225 -1.0483 0.9753 H 1 UNL1111 0.1521 80 H 6.6508 -0.6388 -2.5291 H 1 UNL1111 0.1488 81 H 7.8955 0.4788 -1.9333 H 1 UNL1111 0.1612 82 H 8.1394 -1.2578 -1.7838 H 1 UNL1111 0.1707 83 H 9.4587 0.5452 1.0246 H 1 UNL1111 0.3105 @BOND 1 1 11 1 2 1 15 1 3 2 11 1 4 2 18 1 5 3 13 1 6 3 24 1 7 4 12 1 8 4 50 1 9 5 14 1 10 5 52 1 11 6 19 1 12 6 54 1 13 7 20 1 14 7 55 1 15 8 23 1 16 8 57 1 17 9 24 2 18 10 37 1 19 10 83 1 20 11 12 1 21 11 16 1 22 12 13 1 23 12 42 1 24 13 14 1 25 13 43 1 26 14 15 1 27 14 44 1 28 15 19 1 29 15 45 1 30 16 17 ar 31 16 20 ar 32 17 18 1 33 17 21 ar 34 18 46 1 35 18 47 1 36 19 48 1 37 19 49 1 38 20 22 ar 39 21 23 ar 40 21 51 1 41 22 23 ar 42 22 53 1 43 24 25 1 44 25 26 2 45 25 56 1 46 26 32 1 47 26 58 1 48 27 28 1 49 27 29 1 50 27 31 1 51 27 59 1 52 28 30 1 53 28 60 1 54 28 61 1 55 29 33 1 56 29 62 1 57 29 63 1 58 30 35 1 59 30 64 1 60 30 65 1 61 31 66 1 62 31 67 1 63 31 68 1 64 32 34 2 65 32 69 1 66 33 70 1 67 33 71 1 68 33 72 1 69 34 36 1 70 34 73 1 71 35 39 2 72 35 74 1 73 36 37 1 74 36 75 1 75 36 76 1 76 37 38 1 77 37 77 1 78 38 40 2 79 38 41 1 80 39 40 1 81 39 78 1 82 40 79 1 83 41 80 1 84 41 81 1 85 41 82 1