@MOLECULE (3beta,22s,23r)-3,22,23-trihydroxy-26,29-epoxystigmasta-5,24(28)-diene-7,29-dione 77 81 0 0 0 SMALL USER_CHARGES @ATOM 1 O -3.9882 2.7951 1.1988 O.2 1 UNL111 -0.4617 2 O 2.8351 0.8130 -1.6246 O.3 1 UNL111 -0.5821 3 O -6.3059 -3.7884 0.4595 O.3 1 UNL111 -0.5690 4 O 3.8350 1.1000 1.8341 O.3 1 UNL111 -0.5372 5 O 5.9164 -2.7769 -0.4214 O.3 1 UNL111 -0.4132 6 O 7.3295 -2.2025 1.1364 O.2 1 UNL111 -0.4460 7 C -0.1348 1.5869 -0.3684 C.3 1 UNL111 0.0633 8 C -1.3939 1.8845 0.5151 C.3 1 UNL111 -0.1115 9 C -2.6636 1.3183 -0.1182 C.3 1 UNL111 -0.2460 10 C 0.9465 2.3686 0.4403 C.3 1 UNL111 -0.1459 11 C -2.5104 -0.2219 -0.1693 C.3 1 UNL111 -0.1169 12 C 0.0185 0.0576 -0.3810 C.3 1 UNL111 -0.3092 13 C -1.3087 3.3936 0.7662 C.3 1 UNL111 -0.2748 14 C -3.7912 -0.8915 -0.7383 C.3 1 UNL111 0.0295 15 C -1.2445 -0.6055 -0.9572 C.3 1 UNL111 -0.2708 16 C 0.2059 3.6674 0.8843 C.3 1 UNL111 -0.2805 17 C 2.3379 2.7057 -0.1335 C.3 1 UNL111 -0.1669 18 C -0.2840 2.1235 -1.7925 C.3 1 UNL111 -0.4542 19 C -3.9039 1.7189 0.6551 C.2 1 UNL111 0.4749 20 C -4.9818 -0.4254 0.0745 C.2 1 UNL111 0.1138 21 C -3.6883 -2.4336 -0.6343 C.3 1 UNL111 -0.2831 22 C -4.0411 -0.5026 -2.2034 C.3 1 UNL111 -0.4543 23 C -5.0208 0.7640 0.6887 C.2 1 UNL111 -0.3716 24 C 3.2264 1.4864 -0.4546 C.3 1 UNL111 0.1085 25 C -6.1126 -1.3955 0.1804 C.3 1 UNL111 -0.3692 26 C -4.1476 -2.9362 0.7354 C.3 1 UNL111 -0.2999 27 C 2.3563 3.6299 -1.3552 C.3 1 UNL111 -0.4431 28 C -5.6381 -2.6418 0.9590 C.3 1 UNL111 0.1802 29 C 3.2797 0.4498 0.7033 C.3 1 UNL111 0.0672 30 C 4.2137 -0.6778 0.3738 C.2 1 UNL111 0.0765 31 C 3.6703 -1.7670 -0.5061 C.3 1 UNL111 -0.1667 32 C 5.4655 -0.7412 0.8413 C.2 1 UNL111 -0.3167 33 C 4.8448 -2.3958 -1.2688 C.3 1 UNL111 -0.0298 34 C 2.9383 -2.8081 0.3426 C.3 1 UNL111 -0.4388 35 C 6.3158 -1.9036 0.5594 C.2 1 UNL111 0.5987 36 H 1.8857 0.9712 -1.8362 H 1 UNL111 0.3328 37 H -7.2699 -3.7191 0.5827 H 1 UNL111 0.3142 38 H 3.1715 1.6744 2.2650 H 1 UNL111 0.3153 39 H -1.2603 1.3745 1.5044 H 1 UNL111 0.1395 40 H -2.7881 1.7263 -1.1525 H 1 UNL111 0.1714 41 H 1.1290 1.7660 1.3675 H 1 UNL111 0.1248 42 H -2.3863 -0.5901 0.8812 H 1 UNL111 0.1451 43 H 0.1946 -0.3175 0.6451 H 1 UNL111 0.1400 44 H 0.8958 -0.2629 -0.9722 H 1 UNL111 0.1419 45 H -1.8593 3.6905 1.6754 H 1 UNL111 0.1619 46 H -1.7691 3.9687 -0.0521 H 1 UNL111 0.1449 47 H -1.3587 -0.3324 -2.0224 H 1 UNL111 0.1430 48 H -1.1098 -1.7048 -0.9427 H 1 UNL111 0.1402 49 H 0.4894 4.5293 0.2606 H 1 UNL111 0.1404 50 H 0.4818 3.9335 1.9160 H 1 UNL111 0.1342 51 H 2.8629 3.2646 0.6947 H 1 UNL111 0.1514 52 H -0.3576 3.2186 -1.7972 H 1 UNL111 0.1588 53 H -1.1872 1.7446 -2.2845 H 1 UNL111 0.1478 54 H 0.5621 1.8440 -2.4310 H 1 UNL111 0.1351 55 H -2.6587 -2.7737 -0.8425 H 1 UNL111 0.1415 56 H -4.3135 -2.9097 -1.4174 H 1 UNL111 0.1569 57 H -4.0920 0.5843 -2.3334 H 1 UNL111 0.1530 58 H -4.9886 -0.9155 -2.5707 H 1 UNL111 0.1517 59 H -3.2483 -0.8812 -2.8578 H 1 UNL111 0.1518 60 H -5.8824 1.0996 1.2655 H 1 UNL111 0.1830 61 H 4.2672 1.8215 -0.6944 H 1 UNL111 0.1598 62 H -6.4486 -1.7057 -0.8339 H 1 UNL111 0.1768 63 H -7.0025 -0.9507 0.6627 H 1 UNL111 0.1548 64 H -3.5460 -2.4813 1.5430 H 1 UNL111 0.1462 65 H -3.9854 -4.0326 0.8099 H 1 UNL111 0.1656 66 H 2.1943 3.0920 -2.2963 H 1 UNL111 0.1526 67 H 3.3291 4.1301 -1.4506 H 1 UNL111 0.1485 68 H 1.5938 4.4141 -1.2907 H 1 UNL111 0.1505 69 H -5.8731 -2.5523 2.0423 H 1 UNL111 0.1153 70 H 2.2705 0.0592 0.9616 H 1 UNL111 0.1344 71 H 2.9588 -1.3384 -1.2612 H 1 UNL111 0.1773 72 H 5.9081 0.0237 1.4832 H 1 UNL111 0.2035 73 H 4.5728 -3.3550 -1.7473 H 1 UNL111 0.1478 74 H 5.2523 -1.7023 -2.0285 H 1 UNL111 0.1362 75 H 3.6332 -3.3242 1.0211 H 1 UNL111 0.1646 76 H 2.4697 -3.5753 -0.2842 H 1 UNL111 0.1478 77 H 2.1541 -2.3553 0.9581 H 1 UNL111 0.1438 @BOND 1 59 22 1 2 58 22 1 3 54 18 1 4 57 22 1 5 66 27 1 6 53 18 1 7 22 14 1 8 74 33 1 9 47 15 1 10 36 2 1 11 52 18 1 12 18 7 1 13 73 33 1 14 2 24 1 15 67 27 1 16 56 21 1 17 27 68 1 18 27 17 1 19 33 31 1 20 33 5 1 21 71 31 1 22 40 9 1 23 44 12 1 24 15 48 1 25 15 12 1 26 15 11 1 27 55 21 1 28 62 25 1 29 14 21 1 30 14 11 1 31 14 20 1 32 61 24 1 33 21 26 1 34 31 34 1 35 31 30 1 36 24 17 1 37 24 29 1 38 5 35 1 39 12 7 1 40 12 43 1 41 7 10 1 42 7 8 1 43 76 34 1 44 11 9 1 45 11 42 1 46 17 10 1 47 17 51 1 48 9 8 1 49 9 19 1 50 46 13 1 51 20 25 1 52 20 23 2 53 25 63 1 54 25 28 1 55 49 16 1 56 34 77 1 57 34 75 1 58 30 29 1 59 30 32 2 60 10 16 1 61 10 41 1 62 3 37 1 63 3 28 1 64 8 13 1 65 8 39 1 66 35 32 1 67 35 6 2 68 19 23 1 69 19 1 2 70 23 60 1 71 29 70 1 72 29 4 1 73 26 65 1 74 26 28 1 75 26 64 1 76 13 16 1 77 13 45 1 78 32 72 1 79 16 50 1 80 28 69 1 81 4 38 1