@MOLECULE (2z)-4-[(1s,2s,8r,17s,19r)-12-hydroxy-8,21,21-trimethyl-5-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0~2,15~.0~2,19~.0~4,13~.0~6,11~]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-2-butenamide 91 96 0 0 0 SMALL USER_CHARGES @ATOM 1 O -2.8109 -2.3033 -1.0614 O.3 1 UNL111 -0.4069 2 O -0.7857 -0.9898 0.4447 O.3 1 UNL111 -0.3044 3 O -5.3795 -0.8152 -0.9574 O.2 1 UNL111 -0.4041 4 O -1.8332 2.0635 2.8937 O.2 1 UNL111 -0.5039 5 O 2.9600 1.1776 -1.1878 O.3 1 UNL111 -0.3446 6 O 0.2284 3.4648 1.9373 O.3 1 UNL111 -0.4725 7 O -3.1343 2.6824 0.4466 O.2 1 UNL111 -0.5444 8 N -1.6938 3.3368 -1.1480 N.am 1 UNL111 -0.6838 9 C -2.1631 -0.9044 0.7471 C.3 1 UNL111 0.2043 10 C -2.5808 -2.3034 1.3194 C.3 1 UNL111 -0.1931 11 C -2.9832 -0.9759 -0.5990 C.3 1 UNL111 0.1352 12 C -2.5537 -3.1954 0.0427 C.3 1 UNL111 0.2973 13 C -3.9888 -2.1367 1.9240 C.3 1 UNL111 -0.2675 14 C -4.6774 -0.8745 1.3384 C.3 1 UNL111 -0.2530 15 C -2.5912 0.2430 1.5973 C.2 1 UNL111 -0.2346 16 C -4.4704 -0.8660 -0.1824 C.2 1 UNL111 0.4336 17 C -3.9047 0.2940 1.8778 C.2 1 UNL111 0.0028 18 C -2.5254 -0.0578 -1.7215 C.3 1 UNL111 -0.3068 19 C -3.6278 -4.2753 -0.0514 C.3 1 UNL111 -0.4908 20 C -1.1745 -3.8022 -0.1932 C.3 1 UNL111 -0.5000 21 C -1.6224 1.2697 1.9929 C.2 1 UNL111 0.5708 22 C -0.0533 0.1489 0.4404 C.ar 1 UNL111 0.3785 23 C -0.3880 1.2657 1.2234 C.ar 1 UNL111 -0.4943 24 C -3.6016 0.8632 -2.1913 C.2 1 UNL111 -0.1211 25 C 1.0857 0.1072 -0.3631 C.ar 1 UNL111 -0.2855 26 C 0.4892 2.3652 1.2260 C.ar 1 UNL111 0.4560 27 C -3.7330 2.1302 -1.7876 C.2 1 UNL111 -0.1038 28 C 1.9200 1.2423 -0.3548 C.ar 1 UNL111 0.3934 29 C 1.6509 2.3724 0.4402 C.ar 1 UNL111 -0.3538 30 C 1.4229 -1.1055 -1.1621 C.3 1 UNL111 -0.2199 31 C -4.8131 3.0412 -2.2475 C.3 1 UNL111 -0.4335 32 C 2.5940 3.4636 0.4267 C.2 1 UNL111 -0.0381 33 C -2.8593 2.7228 -0.7379 C.2 1 UNL111 0.5965 34 C 4.0325 2.1545 -1.1097 C.3 1 UNL111 0.3059 35 C 2.0566 -2.1576 -0.3074 C.2 1 UNL111 -0.2081 36 C 3.7195 3.3635 -0.2930 C.2 1 UNL111 -0.2990 37 C 5.2298 1.3654 -0.5500 C.3 1 UNL111 -0.3109 38 C 4.2376 2.5255 -2.5825 C.3 1 UNL111 -0.4854 39 C 2.3822 -3.3753 -0.7612 C.2 1 UNL111 0.0243 40 C 4.8925 0.6861 0.7858 C.3 1 UNL111 -0.2586 41 C 2.9996 -4.4005 0.1319 C.3 1 UNL111 -0.4529 42 C 2.1457 -3.7969 -2.1736 C.3 1 UNL111 -0.4511 43 C 6.0714 -0.0839 1.2829 C.2 1 UNL111 -0.2351 44 C 6.4375 -1.2885 0.8243 C.2 1 UNL111 0.0589 45 C 5.7235 -2.0234 -0.2587 C.3 1 UNL111 -0.4637 46 C 7.6342 -1.9967 1.3759 C.3 1 UNL111 -0.4584 47 H -1.8588 -2.6654 2.0734 H 1 UNL111 0.1708 48 H -3.9159 -2.0309 3.0248 H 1 UNL111 0.1575 49 H -4.6192 -3.0265 1.7637 H 1 UNL111 0.1577 50 H -5.7567 -0.8465 1.5886 H 1 UNL111 0.1768 51 H -4.3983 1.0801 2.4376 H 1 UNL111 0.1842 52 H -2.1771 -0.6957 -2.5726 H 1 UNL111 0.1849 53 H -1.6163 0.5039 -1.4140 H 1 UNL111 0.1730 54 H -3.6242 -4.9307 0.8239 H 1 UNL111 0.1516 55 H -4.6291 -3.8412 -0.1712 H 1 UNL111 0.1626 56 H -3.4684 -4.9020 -0.9396 H 1 UNL111 0.1634 57 H -0.3654 -3.0628 -0.0835 H 1 UNL111 0.1869 58 H -0.9684 -4.6193 0.5036 H 1 UNL111 0.1504 59 H -1.0919 -4.1963 -1.2137 H 1 UNL111 0.1591 60 H -4.3065 0.4174 -2.8985 H 1 UNL111 0.1706 61 H 0.5020 -1.5102 -1.6470 H 1 UNL111 0.1629 62 H 2.1003 -0.8463 -2.0077 H 1 UNL111 0.1585 63 H -5.4593 2.5805 -3.0077 H 1 UNL111 0.1586 64 H -4.4136 3.9711 -2.6760 H 1 UNL111 0.1542 65 H -5.4679 3.3259 -1.4052 H 1 UNL111 0.1718 66 H 2.3529 4.3429 1.0270 H 1 UNL111 0.1658 67 H -0.6057 3.3244 2.5192 H 1 UNL111 0.3921 68 H 2.2347 -1.8689 0.7266 H 1 UNL111 0.1568 69 H 4.4694 4.1458 -0.3241 H 1 UNL111 0.1609 70 H 5.5440 0.5954 -1.2813 H 1 UNL111 0.1539 71 H 6.0946 2.0419 -0.4240 H 1 UNL111 0.1503 72 H 4.3138 1.6282 -3.2096 H 1 UNL111 0.1619 73 H 5.1494 3.1145 -2.7204 H 1 UNL111 0.1562 74 H 3.3926 3.1137 -2.9607 H 1 UNL111 0.1607 75 H -1.4085 3.3746 -2.0992 H 1 UNL111 0.3055 76 H -1.0681 3.7181 -0.4618 H 1 UNL111 0.3171 77 H 4.0146 0.0146 0.6608 H 1 UNL111 0.1577 78 H 4.5723 1.4464 1.5267 H 1 UNL111 0.1492 79 H 2.3341 -5.2663 0.2564 H 1 UNL111 0.1522 80 H 3.9469 -4.7733 -0.2806 H 1 UNL111 0.1492 81 H 3.2159 -4.0118 1.1364 H 1 UNL111 0.1534 82 H 2.6887 -3.1494 -2.8775 H 1 UNL111 0.1547 83 H 2.4647 -4.8269 -2.3699 H 1 UNL111 0.1449 84 H 1.0783 -3.7341 -2.4338 H 1 UNL111 0.1551 85 H 6.6370 0.4137 2.0666 H 1 UNL111 0.1443 86 H 6.1460 -1.7788 -1.2431 H 1 UNL111 0.1531 87 H 4.6500 -1.7736 -0.3025 H 1 UNL111 0.1722 88 H 5.7869 -3.1118 -0.1361 H 1 UNL111 0.1487 89 H 8.2267 -1.3682 2.0525 H 1 UNL111 0.1488 90 H 8.3066 -2.3295 0.5737 H 1 UNL111 0.1515 91 H 7.3334 -2.8893 1.9428 H 1 UNL111 0.1548 @BOND 1 72 38 1 2 63 31 1 3 74 38 1 4 60 24 1 5 82 42 1 6 73 38 1 7 64 31 1 8 38 34 1 9 52 18 1 10 84 42 1 11 83 42 1 12 31 27 1 13 31 65 1 14 24 27 2 15 24 18 1 16 42 39 1 17 75 8 1 18 62 30 1 19 27 33 1 20 18 53 1 21 18 11 1 22 61 30 1 23 70 37 1 24 86 45 1 25 59 20 1 26 5 34 1 27 5 28 1 28 30 25 1 29 30 35 1 30 8 33 am 31 8 76 1 32 34 37 1 33 34 36 1 34 1 11 1 35 1 12 1 36 3 16 2 37 56 19 1 38 39 35 2 39 39 41 1 40 33 7 2 41 11 16 1 42 11 9 1 43 37 71 1 44 37 40 1 45 25 28 ar 46 25 22 ar 47 28 29 ar 48 69 36 1 49 35 68 1 50 87 45 1 51 36 32 2 52 80 41 1 53 45 88 1 54 45 44 1 55 20 57 1 56 20 12 1 57 20 58 1 58 16 14 1 59 55 19 1 60 19 12 1 61 19 54 1 62 12 10 1 63 41 79 1 64 41 81 1 65 32 29 1 66 32 66 1 67 29 26 ar 68 22 2 1 69 22 23 ar 70 2 9 1 71 90 46 1 72 77 40 1 73 9 10 1 74 9 15 1 75 40 43 1 76 40 78 1 77 44 43 2 78 44 46 1 79 23 26 ar 80 23 21 1 81 26 6 1 82 43 85 1 83 10 13 1 84 10 47 1 85 14 50 1 86 14 17 1 87 14 13 1 88 46 91 1 89 46 89 1 90 15 17 2 91 15 21 1 92 49 13 1 93 17 51 1 94 13 48 1 95 6 67 1 96 21 4 2