@MOLECULE 4-[(1r,3br,5as,6as,7as,8r,10r,11as,12as,13as,13bs,15ar)-3a,7a,8-trihydroxy-10,13a,15a-trimethylicosahydro-1h,8h-cyclopenta[7,8]phenanthro[2,3-b]pyrano[2,3-e][1,4]dioxin-1-yl]-2(5h)-furanone 79 85 0 0 0 SMALL USER_CHARGES @ATOM 1 O -2.9531 1.6406 -1.8184 O.3 1 UNL111 -0.5772 2 O 3.7358 -1.1541 -0.8474 O.3 1 UNL111 -0.4587 3 O 4.7748 1.2590 0.0480 O.3 1 UNL111 -0.4849 4 O 5.7716 -1.9774 -1.3827 O.3 1 UNL111 -0.3866 5 O -7.3415 -2.6319 -0.3009 O.3 1 UNL111 -0.3935 6 O 6.7639 0.8198 -0.8592 O.3 1 UNL111 -0.5570 7 O 7.0221 0.4077 1.7763 O.3 1 UNL111 -0.5342 8 O -8.7702 -2.1858 1.3616 O.2 1 UNL111 -0.4270 9 C -1.6918 1.6329 0.2411 C.3 1 UNL111 -0.1807 10 C -0.7986 0.4899 -0.3048 C.3 1 UNL111 -0.1348 11 C -3.0749 1.5193 -0.4089 C.3 1 UNL111 0.2720 12 C -3.7537 0.1521 -0.0668 C.3 1 UNL111 0.0242 13 C 0.6322 0.5465 0.3131 C.3 1 UNL111 0.0761 14 C 1.2247 1.9550 0.0088 C.3 1 UNL111 -0.1166 15 C -1.4638 -0.8854 -0.0940 C.3 1 UNL111 -0.2864 16 C -2.8941 -0.9651 -0.6592 C.3 1 UNL111 -0.2971 17 C -5.1462 0.3746 -0.7317 C.3 1 UNL111 -0.1558 18 C -1.0656 2.9970 -0.0673 C.3 1 UNL111 -0.2766 19 C -4.1537 2.5701 -0.0941 C.3 1 UNL111 -0.3034 20 C 0.3322 3.0831 0.5470 C.3 1 UNL111 -0.2805 21 C 1.5082 -0.5350 -0.3827 C.3 1 UNL111 -0.3335 22 C -5.4910 1.8530 -0.3879 C.3 1 UNL111 -0.2478 23 C 2.6493 2.1324 0.5702 C.3 1 UNL111 -0.3127 24 C 2.9006 -0.0125 -0.7317 C.3 1 UNL111 0.0743 25 C -3.9250 -0.0574 1.4405 C.3 1 UNL111 -0.4597 26 C 0.5953 0.2766 1.8220 C.3 1 UNL111 -0.4588 27 C 3.4613 0.8501 0.4088 C.3 1 UNL111 0.0964 28 C -6.1651 -0.5975 -0.2954 C.2 1 UNL111 0.0637 29 C 5.6695 0.2010 -0.2320 C.3 1 UNL111 0.3524 30 C 5.0546 -0.8003 -1.2592 C.3 1 UNL111 0.2579 31 C -6.2751 -1.9490 -0.9726 C.3 1 UNL111 -0.0807 32 C -7.1043 -0.5288 0.6646 C.2 1 UNL111 -0.3450 33 C 6.1936 -0.4701 1.0590 C.3 1 UNL111 0.1144 34 C -7.8637 -1.7963 0.6877 C.2 1 UNL111 0.5885 35 C 6.9763 -1.7362 0.6994 C.3 1 UNL111 -0.3857 36 C 6.1509 -2.6613 -0.1970 C.3 1 UNL111 0.1510 37 C 4.9438 -3.2726 0.5012 C.3 1 UNL111 -0.4910 38 H -2.2606 1.0544 -2.1791 H 1 UNL111 0.3156 39 H 6.5705 1.7720 -1.0307 H 1 UNL111 0.3460 40 H 7.6620 0.8424 1.1673 H 1 UNL111 0.3291 41 H -1.7970 1.5252 1.3455 H 1 UNL111 0.1519 42 H -0.6762 0.6494 -1.4069 H 1 UNL111 0.1301 43 H 1.2711 2.0604 -1.1047 H 1 UNL111 0.1391 44 H -1.4841 -1.1311 0.9854 H 1 UNL111 0.1488 45 H -0.8484 -1.6765 -0.5633 H 1 UNL111 0.1438 46 H -2.8761 -0.9052 -1.7629 H 1 UNL111 0.1403 47 H -3.3265 -1.9555 -0.4218 H 1 UNL111 0.1444 48 H -5.0114 0.3071 -1.8443 H 1 UNL111 0.1701 49 H -1.7067 3.8081 0.3258 H 1 UNL111 0.1383 50 H -1.0241 3.1599 -1.1620 H 1 UNL111 0.1527 51 H -4.0255 3.4591 -0.7369 H 1 UNL111 0.1614 52 H -4.0893 2.9145 0.9473 H 1 UNL111 0.1436 53 H 0.7865 4.0650 0.3135 H 1 UNL111 0.1400 54 H 0.2681 3.0360 1.6499 H 1 UNL111 0.1412 55 H 1.0280 -0.9046 -1.3081 H 1 UNL111 0.1526 56 H 1.6028 -1.4304 0.2631 H 1 UNL111 0.1654 57 H -6.1673 1.9215 0.4778 H 1 UNL111 0.1404 58 H -6.0151 2.3262 -1.2341 H 1 UNL111 0.1445 59 H 2.6215 2.4333 1.6338 H 1 UNL111 0.1532 60 H 3.1593 2.9678 0.0469 H 1 UNL111 0.1646 61 H 2.9077 0.5365 -1.6993 H 1 UNL111 0.1340 62 H -2.9683 -0.0398 1.9730 H 1 UNL111 0.1483 63 H -4.3930 -1.0267 1.6532 H 1 UNL111 0.1564 64 H -4.5600 0.7148 1.8899 H 1 UNL111 0.1547 65 H -0.0302 1.0063 2.3477 H 1 UNL111 0.1475 66 H 1.5948 0.3320 2.2676 H 1 UNL111 0.1521 67 H 0.1973 -0.7185 2.0482 H 1 UNL111 0.1442 68 H 3.5319 0.2730 1.3566 H 1 UNL111 0.1338 69 H 5.0371 -0.4014 -2.2973 H 1 UNL111 0.1500 70 H -6.5643 -1.8870 -2.0358 H 1 UNL111 0.1620 71 H -5.3781 -2.5797 -0.8554 H 1 UNL111 0.1582 72 H -7.3370 0.2637 1.3486 H 1 UNL111 0.1883 73 H 5.3643 -0.6716 1.7735 H 1 UNL111 0.1511 74 H 7.2921 -2.2579 1.6216 H 1 UNL111 0.1654 75 H 7.9132 -1.4492 0.1772 H 1 UNL111 0.1711 76 H 6.7963 -3.4595 -0.6441 H 1 UNL111 0.1433 77 H 4.3180 -2.5162 0.9898 H 1 UNL111 0.1619 78 H 5.2420 -4.0070 1.2548 H 1 UNL111 0.1484 79 H 4.2948 -3.7741 -0.2310 H 1 UNL111 0.1672 @BOND 1 69 30 1 2 38 1 1 3 70 31 1 4 48 17 1 5 1 11 1 6 46 16 1 7 61 24 1 8 42 10 1 9 4 30 1 10 4 36 1 11 55 21 1 12 30 2 1 13 30 29 1 14 58 22 1 15 50 18 1 16 43 14 1 17 39 6 1 18 31 71 1 19 31 5 1 20 31 28 1 21 6 29 1 22 2 24 1 23 51 19 1 24 17 22 1 25 17 28 1 26 17 12 1 27 24 21 1 28 24 27 1 29 16 47 1 30 16 15 1 31 16 12 1 32 76 36 1 33 45 15 1 34 11 19 1 35 11 12 1 36 11 9 1 37 22 19 1 38 22 57 1 39 21 56 1 40 21 13 1 41 10 15 1 42 10 9 1 43 10 13 1 44 5 34 1 45 28 32 2 46 29 3 1 47 29 33 1 48 79 37 1 49 36 37 1 50 36 35 1 51 19 52 1 52 15 44 1 53 18 9 1 54 18 49 1 55 18 20 1 56 12 25 1 57 14 13 1 58 14 20 1 59 14 23 1 60 60 23 1 61 3 27 1 62 75 35 1 63 9 41 1 64 13 26 1 65 53 20 1 66 27 23 1 67 27 68 1 68 37 77 1 69 37 78 1 70 20 54 1 71 23 59 1 72 32 34 1 73 32 72 1 74 34 8 2 75 35 33 1 76 35 74 1 77 33 73 1 78 33 7 1 79 40 7 1 80 25 63 1 81 25 64 1 82 25 62 1 83 26 67 1 84 26 66 1 85 26 65 1