@MOLECULE 19-norlanosta-1,5,23-triene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (9.beta.,10.alpha.,16.alpha.,23e)- 79 82 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6535 0.4386 -2.1442 O.3 1 UNL11 -0.5842 2 O 3.1802 -2.9195 -0.1871 O.3 1 UNL11 -0.5533 3 O -2.0074 -2.2668 2.2005 O.2 1 UNL11 -0.4634 4 O 5.4297 -1.6476 -0.3412 O.2 1 UNL11 -0.4597 5 O -6.1236 0.3426 2.5390 O.2 1 UNL11 -0.4471 6 O -6.8060 1.9347 0.4320 O.2 1 UNL11 -0.4478 7 O 7.4810 2.4713 1.2236 O.3 1 UNL11 -0.5720 8 C -0.2420 -0.6609 -1.1231 C.3 1 UNL11 0.0478 9 C 0.5602 -1.4439 -0.0111 C.3 1 UNL11 0.0833 10 C -1.6303 -1.3075 -1.2635 C.3 1 UNL11 -0.1376 11 C 1.9888 -0.8751 -0.2193 C.3 1 UNL11 -0.2203 12 C -2.4387 -1.3122 0.0586 C.3 1 UNL11 -0.0214 13 C 0.6774 -0.8407 -2.3539 C.3 1 UNL11 -0.3261 14 C 2.1080 -0.8154 -1.7756 C.3 1 UNL11 0.1667 15 C -0.1108 -1.1783 1.3344 C.3 1 UNL11 -0.4090 16 C -1.5500 -1.6497 1.2709 C.2 1 UNL11 0.4607 17 C -3.0989 0.0594 0.3905 C.3 1 UNL11 -0.1165 18 C -0.3238 0.8491 -0.8519 C.3 1 UNL11 -0.4685 19 C -2.4508 -0.7282 -2.4261 C.3 1 UNL11 -0.2798 20 C 0.5641 -2.9642 -0.2307 C.3 1 UNL11 -0.4628 21 C 3.1731 -1.6335 0.3895 C.3 1 UNL11 0.2267 22 C -3.5175 -2.3992 -0.0610 C.3 1 UNL11 -0.4485 23 C -3.6874 0.7423 -0.8192 C.2 1 UNL11 -0.0475 24 C -3.3594 0.3925 -2.0661 C.2 1 UNL11 -0.1607 25 C -4.6012 1.9160 -0.5388 C.3 1 UNL11 -0.0075 26 C -4.0936 -0.1112 1.4971 C.2 1 UNL11 -0.2094 27 C 3.1195 -1.7657 1.9112 C.3 1 UNL11 -0.4927 28 C 4.5203 -0.9504 0.0538 C.2 1 UNL11 0.4010 29 C -5.6806 1.4978 0.4525 C.2 1 UNL11 0.4162 30 C -5.2634 0.5392 1.5041 C.2 1 UNL11 0.0873 31 C -3.7937 3.0458 0.1258 C.3 1 UNL11 -0.4466 32 C -5.2951 2.4655 -1.7891 C.3 1 UNL11 -0.4478 33 C 4.6819 0.4916 0.2628 C.2 1 UNL11 -0.3609 34 C 5.9032 1.0054 0.4477 C.2 1 UNL11 -0.0215 35 C 6.1767 2.4712 0.6604 C.3 1 UNL11 0.3190 36 C 6.2099 3.2007 -0.6857 C.3 1 UNL11 -0.5010 37 C 5.2065 3.1223 1.6472 C.3 1 UNL11 -0.4995 38 H -1.4483 -2.3866 -1.5329 H 1 UNL11 0.1500 39 H 2.0056 0.1675 0.1819 H 1 UNL11 0.1629 40 H 0.5470 -0.0375 -3.1002 H 1 UNL11 0.1649 41 H 0.4810 -1.7866 -2.8799 H 1 UNL11 0.1458 42 H 2.7396 -1.6283 -2.1839 H 1 UNL11 0.1321 43 H -0.0709 -0.1127 1.6222 H 1 UNL11 0.1660 44 H 0.4107 -1.7148 2.1546 H 1 UNL11 0.1779 45 H -2.2856 0.7466 0.7724 H 1 UNL11 0.1627 46 H -0.6153 1.0905 0.1725 H 1 UNL11 0.1375 47 H 0.6378 1.3465 -1.0431 H 1 UNL11 0.1642 48 H -1.0527 1.3223 -1.5217 H 1 UNL11 0.1562 49 H -3.0666 -1.5408 -2.8766 H 1 UNL11 0.1532 50 H -1.7631 -0.4095 -3.2393 H 1 UNL11 0.1508 51 H 1.1486 -3.4715 0.5514 H 1 UNL11 0.1710 52 H -0.4365 -3.4052 -0.2016 H 1 UNL11 0.1414 53 H 1.0307 -3.2431 -1.1829 H 1 UNL11 0.1622 54 H -4.0453 -2.5562 0.8924 H 1 UNL11 0.1745 55 H -4.2726 -2.1256 -0.8061 H 1 UNL11 0.1553 56 H -3.0922 -3.3693 -0.3385 H 1 UNL11 0.1451 57 H -3.7620 0.9125 -2.9362 H 1 UNL11 0.1492 58 H -3.8231 -0.7933 2.3087 H 1 UNL11 0.1981 59 H 3.6270 0.4230 -2.0979 H 1 UNL11 0.3183 60 H 4.0535 -2.1798 2.3126 H 1 UNL11 0.1617 61 H 2.3207 -2.4616 2.2064 H 1 UNL11 0.1748 62 H 2.9341 -0.8064 2.4032 H 1 UNL11 0.1566 63 H 4.1000 -3.2744 -0.2468 H 1 UNL11 0.3383 64 H -4.4101 3.9410 0.2762 H 1 UNL11 0.1588 65 H -3.3982 2.7506 1.1042 H 1 UNL11 0.1530 66 H -2.9441 3.3348 -0.5045 H 1 UNL11 0.1560 67 H -5.8512 1.6834 -2.3200 H 1 UNL11 0.1553 68 H -6.0296 3.2402 -1.5209 H 1 UNL11 0.1691 69 H -4.5820 2.9196 -2.4846 H 1 UNL11 0.1481 70 H 3.7782 1.0984 0.2647 H 1 UNL11 0.1771 71 H -6.9842 0.8165 2.3656 H 1 UNL11 0.3397 72 H 6.8062 0.3767 0.4509 H 1 UNL11 0.1876 73 H 6.9847 2.7776 -1.3404 H 1 UNL11 0.1695 74 H 5.2503 3.1254 -1.2104 H 1 UNL11 0.1631 75 H 6.4375 4.2645 -0.5623 H 1 UNL11 0.1544 76 H 4.1828 3.1427 1.2578 H 1 UNL11 0.1604 77 H 5.1954 2.5769 2.6003 H 1 UNL11 0.1665 78 H 5.4923 4.1560 1.8693 H 1 UNL11 0.1520 79 H 7.7815 3.3753 1.4269 H 1 UNL11 0.3230 @BOND 1 1 14 1 2 1 59 1 3 2 63 1 4 3 16 2 5 4 28 2 6 5 30 1 7 5 71 1 8 6 29 2 9 7 35 1 10 7 79 1 11 8 9 1 12 8 13 1 13 8 18 1 14 9 11 1 15 9 15 1 16 9 20 1 17 10 8 1 18 10 19 1 19 10 38 1 20 11 14 1 21 11 21 1 22 11 39 1 23 12 10 1 24 12 16 1 25 12 22 1 26 13 14 1 27 13 40 1 28 13 41 1 29 14 42 1 30 15 16 1 31 15 43 1 32 15 44 1 33 17 12 1 34 17 23 1 35 17 26 1 36 17 45 1 37 18 46 1 38 18 47 1 39 18 48 1 40 19 24 1 41 19 49 1 42 19 50 1 43 20 51 1 44 20 52 1 45 20 53 1 46 21 2 1 47 21 27 1 48 21 28 1 49 22 54 1 50 22 55 1 51 22 56 1 52 23 24 2 53 23 25 1 54 24 57 1 55 25 29 1 56 25 31 1 57 25 32 1 58 26 30 2 59 26 58 1 60 27 60 1 61 27 61 1 62 27 62 1 63 28 33 1 64 29 30 1 65 31 64 1 66 31 65 1 67 31 66 1 68 32 67 1 69 32 68 1 70 32 69 1 71 33 34 2 72 33 70 1 73 34 35 1 74 34 72 1 75 35 36 1 76 35 37 1 77 36 73 1 78 36 74 1 79 36 75 1 80 37 76 1 81 37 77 1 82 37 78 1