@MOLECULE (3beta,22e,24xi)-3-hydroxystigmasta-5,8,22-trien-7-one 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.0031 -3.0565 0.1538 O.2 1 UNL1111111 -0.4551 2 O 8.2773 0.0315 -0.3219 O.3 1 UNL1111111 -0.5732 3 C -0.1774 0.5784 0.2282 C.3 1 UNL1111111 0.0751 4 C 0.5505 -0.6794 0.8052 C.3 1 UNL1111111 -0.1148 5 C -1.6335 0.3138 0.7030 C.3 1 UNL1111111 -0.1345 6 C -0.3888 -1.8357 0.4385 C.3 1 UNL1111111 -0.2640 7 C 0.5056 1.7920 0.8640 C.3 1 UNL1111111 -0.2941 8 C -1.8027 -1.2248 0.5430 C.3 1 UNL1111111 -0.2794 9 C 1.9690 -0.7015 0.3552 C.2 1 UNL1111111 -0.1763 10 C 2.6487 0.4572 0.2583 C.2 1 UNL1111111 0.0242 11 C 2.0296 1.7824 0.6102 C.3 1 UNL1111111 -0.2825 12 C 4.0778 0.5239 -0.2523 C.3 1 UNL1111111 0.0261 13 C -2.7453 1.0729 -0.0449 C.3 1 UNL1111111 -0.1007 14 C -0.0918 0.6581 -1.2988 C.3 1 UNL1111111 -0.4559 15 C 4.7172 -0.8392 -0.4005 C.2 1 UNL1111111 0.0900 16 C 4.9324 1.3636 0.7296 C.3 1 UNL1111111 -0.2693 17 C 2.6023 -2.0057 0.0819 C.2 1 UNL1111111 0.4773 18 C 4.0305 1.1658 -1.6543 C.3 1 UNL1111111 -0.4435 19 C -2.6681 2.5877 0.1936 C.3 1 UNL1111111 -0.4489 20 C 4.0333 -1.9811 -0.2597 C.2 1 UNL1111111 -0.3470 21 C 6.1717 -0.8659 -0.7429 C.3 1 UNL1111111 -0.3296 22 C 6.4104 1.4106 0.3410 C.3 1 UNL1111111 -0.3383 23 C -4.0792 0.5884 0.4500 C.2 1 UNL1111111 -0.1819 24 C 6.9773 -0.0102 0.2448 C.3 1 UNL1111111 0.1786 25 C -4.9823 0.0226 -0.3541 C.2 1 UNL1111111 -0.1705 26 C -6.3201 -0.4461 0.1351 C.3 1 UNL1111111 -0.1289 27 C -7.4300 0.5668 -0.2518 C.3 1 UNL1111111 -0.0640 28 C -6.6025 -1.8532 -0.4320 C.3 1 UNL1111111 -0.2602 29 C -7.3719 0.9706 -1.7292 C.3 1 UNL1111111 -0.4524 30 C -7.3212 1.8169 0.6318 C.3 1 UNL1111111 -0.4595 31 C -7.7105 -2.5672 0.3412 C.3 1 UNL1111111 -0.4397 32 H 0.5641 -0.6003 1.9261 H 1 UNL1111111 0.1475 33 H -1.7027 0.5731 1.7839 H 1 UNL1111111 0.1317 34 H -0.2537 -2.7011 1.1062 H 1 UNL1111111 0.1515 35 H -0.1854 -2.2133 -0.5774 H 1 UNL1111111 0.1512 36 H 0.0733 2.7306 0.4740 H 1 UNL1111111 0.1398 37 H 0.3092 1.8060 1.9524 H 1 UNL1111111 0.1384 38 H -2.3960 -1.4661 -0.3530 H 1 UNL1111111 0.1407 39 H -2.3573 -1.6405 1.3973 H 1 UNL1111111 0.1347 40 H 2.5301 2.1750 1.5220 H 1 UNL1111111 0.1492 41 H 2.2509 2.5151 -0.1951 H 1 UNL1111111 0.1496 42 H -2.6486 0.8783 -1.1413 H 1 UNL1111111 0.1438 43 H -0.5926 -0.1970 -1.7683 H 1 UNL1111111 0.1542 44 H 0.9469 0.6494 -1.6464 H 1 UNL1111111 0.1472 45 H -0.5561 1.5732 -1.6784 H 1 UNL1111111 0.1400 46 H 4.8234 0.9419 1.7490 H 1 UNL1111111 0.1493 47 H 4.5425 2.3979 0.7797 H 1 UNL1111111 0.1440 48 H 3.6464 2.1905 -1.6193 H 1 UNL1111111 0.1489 49 H 3.3817 0.5889 -2.3260 H 1 UNL1111111 0.1588 50 H 5.0250 1.2106 -2.1127 H 1 UNL1111111 0.1557 51 H -2.6081 2.8259 1.2603 H 1 UNL1111111 0.1433 52 H -3.5559 3.0904 -0.2076 H 1 UNL1111111 0.1458 53 H -1.7935 3.0240 -0.2992 H 1 UNL1111111 0.1419 54 H 4.4893 -2.9634 -0.3809 H 1 UNL1111111 0.1832 55 H 6.5814 -1.8978 -0.7533 H 1 UNL1111111 0.1689 56 H 6.3399 -0.4934 -1.7780 H 1 UNL1111111 0.1775 57 H 6.5441 1.9301 -0.6281 H 1 UNL1111111 0.1591 58 H 6.9796 2.0058 1.0771 H 1 UNL1111111 0.1389 59 H -4.2560 0.7368 1.5121 H 1 UNL1111111 0.1441 60 H 7.0466 -0.4965 1.2417 H 1 UNL1111111 0.1184 61 H -4.8013 -0.1257 -1.4164 H 1 UNL1111111 0.1447 62 H -6.3092 -0.5229 1.2520 H 1 UNL1111111 0.1413 63 H 8.8865 0.5508 0.2314 H 1 UNL1111111 0.3162 64 H -8.4177 0.0808 -0.0580 H 1 UNL1111111 0.1295 65 H -6.8673 -1.7868 -1.5031 H 1 UNL1111111 0.1361 66 H -5.6743 -2.4571 -0.3879 H 1 UNL1111111 0.1411 67 H -8.0728 2.5637 0.3575 H 1 UNL1111111 0.1418 68 H -7.3799 0.0946 -2.3859 H 1 UNL1111111 0.1419 69 H -8.2308 1.5938 -1.9998 H 1 UNL1111111 0.1395 70 H -6.4661 1.5454 -1.9526 H 1 UNL1111111 0.1483 71 H -7.4653 1.5745 1.6893 H 1 UNL1111111 0.1394 72 H -6.3350 2.2863 0.5310 H 1 UNL1111111 0.1511 73 H -7.8909 -3.5697 -0.0630 H 1 UNL1111111 0.1407 74 H -8.6578 -2.0191 0.2907 H 1 UNL1111111 0.1410 75 H -7.4517 -2.6807 1.4000 H 1 UNL1111111 0.1429 @BOND 1 68 29 1 2 49 18 1 3 50 18 1 4 69 29 1 5 70 29 1 6 56 21 1 7 43 14 1 8 29 27 1 9 45 14 1 10 18 48 1 11 18 12 1 12 44 14 1 13 65 28 1 14 61 25 1 15 14 3 1 16 42 13 1 17 55 21 1 18 21 15 1 19 21 24 1 20 57 22 1 21 35 6 1 22 28 66 1 23 28 26 1 24 28 31 1 25 15 20 2 26 15 12 1 27 54 20 1 28 25 26 1 29 25 23 2 30 38 8 1 31 2 63 1 32 2 24 1 33 53 19 1 34 20 17 1 35 12 10 1 36 12 16 1 37 27 64 1 38 27 26 1 39 27 30 1 40 52 19 1 41 41 11 1 42 73 31 1 43 13 19 1 44 13 23 1 45 13 5 1 46 17 1 2 47 17 9 1 48 26 62 1 49 19 51 1 50 3 5 1 51 3 4 1 52 3 7 1 53 24 22 1 54 24 60 1 55 10 9 2 56 10 11 1 57 74 31 1 58 22 16 1 59 22 58 1 60 31 75 1 61 9 4 1 62 67 30 1 63 6 8 1 64 6 4 1 65 6 34 1 66 23 59 1 67 36 7 1 68 72 30 1 69 8 5 1 70 8 39 1 71 11 7 1 72 11 40 1 73 30 71 1 74 5 33 1 75 16 47 1 76 16 46 1 77 4 32 1 78 7 37 1