@MOLECULE (4bS,8aS,9S,10S)-1,9,10-trihydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1733 -1.9869 1.5463 O.3 1 UNL111111111 -0.5953 2 O 0.3256 -2.8689 -0.4989 O.3 1 UNL111111111 -0.5787 3 O 2.6917 -2.0194 0.1915 O.2 1 UNL111111111 -0.4606 4 O 0.7572 2.7112 1.0880 O.2 1 UNL111111111 -0.3507 5 O 2.8836 2.5408 -0.7921 O.2 1 UNL111111111 -0.3664 6 C -2.0564 -0.3890 -0.3676 C.3 1 UNL111111111 -0.2178 7 C -1.3874 0.7832 0.4067 C.3 1 UNL111111111 0.1020 8 C -3.5721 -0.2493 -0.6815 C.3 1 UNL111111111 0.1095 9 C -1.7587 2.1138 -0.2834 C.3 1 UNL111111111 -0.2938 10 C -1.6706 -1.7378 0.2487 C.3 1 UNL111111111 0.1135 11 C -3.8175 1.1363 -1.3243 C.3 1 UNL111111111 -0.2961 12 C -3.2714 2.2662 -0.4511 C.3 1 UNL111111111 -0.2617 13 C 0.1114 0.5615 0.3197 C.2 1 UNL111111111 -0.1104 14 C -0.1379 -1.9010 0.4375 C.3 1 UNL111111111 0.1121 15 C -1.7297 0.8737 1.8985 C.3 1 UNL111111111 -0.4684 16 C 0.6750 -0.6587 0.2334 C.2 1 UNL111111111 -0.1048 17 C -3.9546 -1.3218 -1.7273 C.3 1 UNL111111111 -0.4794 18 C -4.5283 -0.4172 0.5058 C.3 1 UNL111111111 -0.4769 19 C 1.0149 1.7390 0.4317 C.2 1 UNL111111111 0.3378 20 C 2.1345 -0.7997 0.0686 C.2 1 UNL111111111 0.3180 21 C 2.9602 0.2543 -0.1583 C.2 1 UNL111111111 -0.2794 22 C 2.3818 1.5930 -0.2485 C.2 1 UNL111111111 0.3759 23 C 4.4382 0.1223 -0.3667 C.3 1 UNL111111111 -0.0138 24 C 5.1037 -0.4619 0.8889 C.3 1 UNL111111111 -0.4506 25 C 4.7297 -0.7555 -1.5923 C.3 1 UNL111111111 -0.4501 26 H -1.5611 -0.3738 -1.3848 H 1 UNL111111111 0.1696 27 H -1.2665 2.1806 -1.2736 H 1 UNL111111111 0.1454 28 H -1.3700 2.9720 0.3047 H 1 UNL111111111 0.1656 29 H -2.0632 -2.5786 -0.3740 H 1 UNL111111111 0.1381 30 H -4.9012 1.2825 -1.4971 H 1 UNL111111111 0.1378 31 H -3.3473 1.1764 -2.3258 H 1 UNL111111111 0.1428 32 H -3.7747 2.2802 0.5334 H 1 UNL111111111 0.1383 33 H -3.5025 3.2457 -0.9127 H 1 UNL111111111 0.1377 34 H 0.0536 -2.2892 1.4780 H 1 UNL111111111 0.1665 35 H -1.2078 1.7295 2.3548 H 1 UNL111111111 0.1727 36 H -2.7996 1.0305 2.0669 H 1 UNL111111111 0.1459 37 H -1.4164 -0.0194 2.4533 H 1 UNL111111111 0.1606 38 H -3.8795 -2.3346 -1.3175 H 1 UNL111111111 0.1474 39 H -4.9896 -1.1898 -2.0602 H 1 UNL111111111 0.1515 40 H -3.3165 -1.2734 -2.6155 H 1 UNL111111111 0.1484 41 H -5.5597 -0.1817 0.2095 H 1 UNL111111111 0.1550 42 H -4.5467 -1.4500 0.8738 H 1 UNL111111111 0.1496 43 H -4.2820 0.2549 1.3340 H 1 UNL111111111 0.1486 44 H -2.8787 -1.3448 1.8021 H 1 UNL111111111 0.3433 45 H -0.0743 -3.7483 -0.3160 H 1 UNL111111111 0.3370 46 H 4.8758 1.1404 -0.5555 H 1 UNL111111111 0.1501 47 H 2.0404 -2.7370 -0.0644 H 1 UNL111111111 0.3563 48 H 4.8811 0.1438 1.7728 H 1 UNL111111111 0.1433 49 H 6.1923 -0.5083 0.7768 H 1 UNL111111111 0.1393 50 H 4.7532 -1.4816 1.0905 H 1 UNL111111111 0.1577 51 H 5.8040 -0.8152 -1.7872 H 1 UNL111111111 0.1397 52 H 4.2475 -0.3532 -2.4899 H 1 UNL111111111 0.1445 53 H 4.3616 -1.7784 -1.4481 H 1 UNL111111111 0.1536 @BOND 1 1 10 1 2 1 44 1 3 2 14 1 4 2 45 1 5 3 20 1 6 3 47 1 7 4 19 2 8 5 22 2 9 6 7 1 10 6 8 1 11 6 10 1 12 6 26 1 13 7 9 1 14 7 13 1 15 7 15 1 16 8 11 1 17 8 17 1 18 8 18 1 19 9 12 1 20 9 27 1 21 9 28 1 22 10 14 1 23 10 29 1 24 11 12 1 25 11 30 1 26 11 31 1 27 12 32 1 28 12 33 1 29 13 16 2 30 13 19 1 31 14 16 1 32 14 34 1 33 15 35 1 34 15 36 1 35 15 37 1 36 16 20 1 37 17 38 1 38 17 39 1 39 17 40 1 40 18 41 1 41 18 42 1 42 18 43 1 43 19 22 1 44 20 21 2 45 21 22 1 46 21 23 1 47 23 24 1 48 23 25 1 49 23 46 1 50 24 48 1 51 24 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 25 53 1