@MOLECULE 4-[(1r,3as,3br,5as,6ar,7as,9r,11r,11as,12ar,13ar,13bs,15r,15as)-3a,11,11a,15-tetrahydroxy-13a-(hydroxymethyl)-9,15a-dimethylicosahydro-1h,7ah-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-1-yl]-2(5h)-furanone 81 87 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.6750 0.1395 -0.0368 C.3 1 UNL1 -0.1112 2 C -1.7309 1.1467 0.4658 C.3 1 UNL1 -0.1897 3 C -3.1082 0.9258 -0.1946 C.3 1 UNL1 0.2804 4 C -3.6274 -0.5407 -0.1424 C.3 1 UNL1 -0.0003 5 C 0.6978 0.3643 0.6594 C.3 1 UNL1 0.0028 6 C 1.1302 1.8334 0.3750 C.3 1 UNL1 -0.1165 7 C -2.4846 -1.4878 -0.6051 C.3 1 UNL1 0.1318 8 C -4.7308 -0.5984 -1.2421 C.3 1 UNL1 -0.1444 9 C 3.1237 -0.2608 0.6073 C.3 1 UNL1 0.0786 10 C 3.5309 1.1860 0.2831 C.3 1 UNL1 0.0569 11 C 5.3720 -0.9254 0.4129 C.3 1 UNL1 0.3784 12 C 5.7958 0.5785 0.4417 C.3 1 UNL1 0.2759 13 C 6.2020 -1.8253 -0.5413 C.3 1 UNL1 0.0883 14 C 7.0588 0.2895 -1.5601 C.3 1 UNL1 0.1673 15 C 0.6026 0.1026 2.1795 C.3 1 UNL1 -0.0180 16 C -4.1269 -0.9372 1.2378 C.3 1 UNL1 -0.4555 17 C 7.3025 1.0918 -2.8346 C.3 1 UNL1 -0.4701 18 H -3.8363 2.6176 0.5720 H 1 UNL1 0.3183 19 H -3.0336 -3.1056 0.4068 H 1 UNL1 0.3204 20 H 1.4794 -1.6707 2.3009 H 1 UNL1 0.3182 21 H 5.6968 -2.2701 1.8448 H 1 UNL1 0.3425 22 H 8.0635 -2.5008 -0.3906 H 1 UNL1 0.3249 23 O -9.3912 -1.1468 0.1299 O.2 1 UNL1 -0.4377 24 C -1.1955 -1.2836 0.1893 C.3 1 UNL1 -0.3551 25 C -1.2531 2.5911 0.2532 C.3 1 UNL1 -0.2797 26 C -3.2218 1.3419 -1.6750 C.3 1 UNL1 -0.3384 27 C 0.0993 2.8200 0.9373 C.3 1 UNL1 -0.2773 28 C 1.7490 -0.5745 0.0266 C.3 1 UNL1 -0.3289 29 C -4.3532 0.4911 -2.2769 C.3 1 UNL1 -0.2635 30 C 2.5353 2.1604 0.9074 C.3 1 UNL1 -0.3210 31 C -6.6473 0.8875 -0.1755 C.3 1 UNL1 -0.0647 32 C 6.4874 -1.1057 -1.8537 C.3 1 UNL1 -0.3934 33 O -4.0571 1.6683 0.5554 O.3 1 UNL1 -0.5854 34 O -2.9085 -2.8276 -0.5231 O.3 1 UNL1 -0.5558 35 O 0.6012 -1.2765 2.4814 O.3 1 UNL1 -0.5525 36 O 5.4527 -1.3254 1.7485 O.3 1 UNL1 -0.5598 37 O 7.3893 -2.0859 0.1827 O.3 1 UNL1 -0.5580 38 C -6.1039 -0.4134 -0.7177 C.2 1 UNL1 0.0764 39 C -8.2992 -0.7189 -0.1045 C.2 1 UNL1 0.5947 40 O 4.0513 -1.1244 -0.0408 O.3 1 UNL1 -0.4580 41 O 4.7848 1.4123 0.9249 O.3 1 UNL1 -0.3763 42 O -8.0199 0.6201 0.1556 O.3 1 UNL1 -0.4059 43 O 6.0769 1.0446 -0.8661 O.3 1 UNL1 -0.4622 44 C -7.0795 -1.3398 -0.6591 C.2 1 UNL1 -0.3609 45 H -0.5264 0.2974 -1.1334 H 1 UNL1 0.1358 46 H -1.8841 0.9823 1.5653 H 1 UNL1 0.1646 47 H 1.1575 1.9585 -0.7389 H 1 UNL1 0.1428 48 H -0.4496 -2.0387 -0.1261 H 1 UNL1 0.1626 49 H -1.3511 -1.4806 1.2690 H 1 UNL1 0.1757 50 H -2.2977 -1.3777 -1.7003 H 1 UNL1 0.1416 51 H -4.6806 -1.6088 -1.7341 H 1 UNL1 0.1747 52 H -1.1655 2.8145 -0.8269 H 1 UNL1 0.1398 53 H -1.9956 3.3055 0.6550 H 1 UNL1 0.1286 54 H -3.4364 2.4180 -1.7702 H 1 UNL1 0.1463 55 H -2.2714 1.1685 -2.2064 H 1 UNL1 0.1469 56 H 0.0051 2.7134 2.0328 H 1 UNL1 0.1433 57 H 0.4351 3.8609 0.7688 H 1 UNL1 0.1411 58 H 1.4948 -1.6393 0.1944 H 1 UNL1 0.1647 59 H 1.7649 -0.4592 -1.0743 H 1 UNL1 0.1583 60 H -4.0313 0.0239 -3.2230 H 1 UNL1 0.1401 61 H -5.2232 1.1165 -2.5375 H 1 UNL1 0.1459 62 H 2.8163 3.2009 0.6544 H 1 UNL1 0.1585 63 H 2.5830 2.1116 2.0112 H 1 UNL1 0.1599 64 H 3.1854 -0.4580 1.7022 H 1 UNL1 0.1491 65 H 1.4235 0.5898 2.7354 H 1 UNL1 0.1221 66 H -0.3620 0.4412 2.6031 H 1 UNL1 0.1447 67 H -4.8125 -0.1843 1.6556 H 1 UNL1 0.1741 68 H -4.6727 -1.8888 1.2124 H 1 UNL1 0.1553 69 H -3.3053 -1.0291 1.9583 H 1 UNL1 0.1512 70 H 3.6542 1.3494 -0.8090 H 1 UNL1 0.1496 71 H 6.6541 0.7705 1.1214 H 1 UNL1 0.1611 72 H -6.1630 1.2144 0.7648 H 1 UNL1 0.1835 73 H -6.6549 1.7155 -0.9002 H 1 UNL1 0.1554 74 H -7.0641 -2.3726 -0.9479 H 1 UNL1 0.1900 75 H 5.6817 -2.7979 -0.7047 H 1 UNL1 0.1417 76 H 7.1765 -1.6858 -2.4902 H 1 UNL1 0.1541 77 H 5.5438 -1.0054 -2.4313 H 1 UNL1 0.1789 78 H 7.9759 0.2248 -0.9311 H 1 UNL1 0.1282 79 H 7.6528 2.1047 -2.5924 H 1 UNL1 0.1642 80 H 8.0502 0.6147 -3.4741 H 1 UNL1 0.1493 81 H 6.3777 1.2113 -3.4134 H 1 UNL1 0.1603 @BOND 1 80 17 1 2 81 17 1 3 60 29 1 4 17 79 1 5 17 14 1 6 61 29 1 7 76 32 1 8 77 32 1 9 29 26 1 10 29 8 1 11 55 26 1 12 32 14 1 13 32 13 1 14 54 26 1 15 51 8 1 16 50 7 1 17 26 3 1 18 14 78 1 19 14 43 1 20 8 38 1 21 8 4 1 22 45 1 1 23 59 28 1 24 74 44 1 25 73 31 1 26 43 12 1 27 52 25 1 28 70 10 1 29 47 6 1 30 38 44 2 31 38 31 1 32 75 13 1 33 44 39 1 34 7 34 1 35 7 4 1 36 7 24 1 37 13 37 1 38 13 11 1 39 34 19 1 40 22 37 1 41 3 4 1 42 3 2 1 43 3 33 1 44 31 42 1 45 31 72 1 46 4 16 1 47 48 24 1 48 39 23 2 49 39 42 1 50 40 11 1 51 40 9 1 52 1 24 1 53 1 2 1 54 1 5 1 55 28 58 1 56 28 9 1 57 28 5 1 58 24 49 1 59 25 2 1 60 25 53 1 61 25 27 1 62 10 9 1 63 10 30 1 64 10 41 1 65 6 5 1 66 6 30 1 67 6 27 1 68 11 12 1 69 11 36 1 70 12 41 1 71 12 71 1 72 2 46 1 73 33 18 1 74 9 64 1 75 62 30 1 76 5 15 1 77 57 27 1 78 30 63 1 79 27 56 1 80 68 16 1 81 16 67 1 82 16 69 1 83 36 21 1 84 15 35 1 85 15 66 1 86 15 65 1 87 20 35 1