@MOLECULE (3r,5z,7e,22e)-9,10-secoergosta-5,7,10,22-tetraene-3,24,25-triol 75 77 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.9076 0.4549 1.4895 O.3 1 UNL1111111111 -0.5722 2 O 6.4957 1.8064 -1.7703 O.3 1 UNL1111111111 -0.5798 3 O -6.6691 0.7554 -2.3507 O.3 1 UNL1111111111 -0.5608 4 C 0.0769 -1.7087 0.0157 C.3 1 UNL1111111111 0.0841 5 C 1.4793 -1.2343 0.4920 C.3 1 UNL1111111111 -0.1395 6 C -0.8215 -1.1761 1.1817 C.3 1 UNL1111111111 -0.1560 7 C 1.2099 0.1497 1.1522 C.3 1 UNL1111111111 -0.2777 8 C -0.3094 0.2510 1.4117 C.3 1 UNL1111111111 -0.2758 9 C -0.1105 -3.2321 -0.0335 C.3 1 UNL1111111111 -0.3021 10 C 2.5665 -1.1229 -0.5943 C.3 1 UNL1111111111 -0.1099 11 C -2.2576 -1.4230 0.8553 C.2 1 UNL1111111111 0.0483 12 C -0.3024 -1.0759 -1.3265 C.3 1 UNL1111111111 -0.4584 13 C -1.5907 -3.5827 -0.2641 C.3 1 UNL1111111111 -0.2524 14 C -2.5389 -2.8949 0.7368 C.3 1 UNL1111111111 -0.2894 15 C 2.9210 -2.4869 -1.2005 C.3 1 UNL1111111111 -0.4456 16 C 3.8075 -0.5539 0.0336 C.2 1 UNL1111111111 -0.1256 17 C -3.1639 -0.4453 0.7066 C.2 1 UNL1111111111 -0.2448 18 C 4.3038 0.6404 -0.2937 C.2 1 UNL1111111111 -0.2720 19 C -4.5568 -0.6447 0.3566 C.2 1 UNL1111111111 -0.1624 20 C 5.5367 1.2119 0.3484 C.3 1 UNL1111111111 0.2625 21 C -5.4804 0.3315 0.3699 C.2 1 UNL1111111111 -0.0295 22 C 6.7824 1.0641 -0.5971 C.3 1 UNL1111111111 0.3338 23 C 5.2854 2.6640 0.7588 C.3 1 UNL1111111111 -0.4991 24 C -6.8999 0.0808 -0.0404 C.3 1 UNL1111111111 -0.3449 25 C -5.2173 1.7255 0.7512 C.2 1 UNL1111111111 0.0399 26 C -7.3257 1.0673 -1.1438 C.3 1 UNL1111111111 0.1753 27 C 8.0250 1.7302 -0.0129 C.3 1 UNL1111111111 -0.4682 28 C 7.0347 -0.4024 -0.9417 C.3 1 UNL1111111111 -0.5072 29 C -5.5897 2.7257 -0.3048 C.3 1 UNL1111111111 -0.2800 30 C -7.0447 2.5251 -0.7467 C.3 1 UNL1111111111 -0.3261 31 C -4.7125 2.0741 1.9368 C.2 1 UNL1111111111 -0.3594 32 H 1.8391 -1.9427 1.2727 H 1 UNL1111111111 0.1344 33 H -0.5830 -1.7661 2.1073 H 1 UNL1111111111 0.1476 34 H 1.5460 0.9715 0.5000 H 1 UNL1111111111 0.1415 35 H 1.7814 0.2446 2.0872 H 1 UNL1111111111 0.1320 36 H -0.5340 0.6091 2.4268 H 1 UNL1111111111 0.1369 37 H -0.7795 0.9669 0.7170 H 1 UNL1111111111 0.1437 38 H 0.2441 -3.6915 0.9064 H 1 UNL1111111111 0.1370 39 H 0.5056 -3.6752 -0.8361 H 1 UNL1111111111 0.1397 40 H 2.2006 -0.4527 -1.4107 H 1 UNL1111111111 0.1467 41 H -0.0779 -0.0034 -1.3416 H 1 UNL1111111111 0.1494 42 H 0.2328 -1.5451 -2.1570 H 1 UNL1111111111 0.1407 43 H -1.3770 -1.1751 -1.5266 H 1 UNL1111111111 0.1576 44 H -1.7250 -4.6785 -0.2029 H 1 UNL1111111111 0.1310 45 H -1.8805 -3.2989 -1.2945 H 1 UNL1111111111 0.1423 46 H -3.5868 -3.0896 0.4358 H 1 UNL1111111111 0.1456 47 H -2.4316 -3.3634 1.7376 H 1 UNL1111111111 0.1485 48 H 2.1016 -2.8729 -1.8167 H 1 UNL1111111111 0.1463 49 H 3.1360 -3.2310 -0.4262 H 1 UNL1111111111 0.1457 50 H 3.8061 -2.4135 -1.8431 H 1 UNL1111111111 0.1463 51 H 4.2819 -1.1931 0.7797 H 1 UNL1111111111 0.1567 52 H -2.8638 0.5987 0.8419 H 1 UNL1111111111 0.1639 53 H 3.8478 1.2834 -1.0426 H 1 UNL1111111111 0.1556 54 H -4.8368 -1.6560 0.0494 H 1 UNL1111111111 0.1499 55 H 4.3032 2.7949 1.2222 H 1 UNL1111111111 0.1477 56 H 6.0428 3.0058 1.4744 H 1 UNL1111111111 0.1602 57 H 5.3382 3.3272 -0.1163 H 1 UNL1111111111 0.1736 58 H -7.0441 -0.9559 -0.4054 H 1 UNL1111111111 0.1602 59 H -7.5675 0.1872 0.8388 H 1 UNL1111111111 0.1599 60 H -8.3958 0.9254 -1.4209 H 1 UNL1111111111 0.1349 61 H 5.2383 0.5443 2.1936 H 1 UNL1111111111 0.3182 62 H 7.9277 2.8232 -0.0228 H 1 UNL1111111111 0.1597 63 H 8.9185 1.4865 -0.5981 H 1 UNL1111111111 0.1532 64 H 8.1874 1.4049 1.0223 H 1 UNL1111111111 0.1650 65 H 7.8703 -0.5066 -1.6416 H 1 UNL1111111111 0.1553 66 H 6.1559 -0.8781 -1.3899 H 1 UNL1111111111 0.1521 67 H 7.2778 -0.9704 -0.0323 H 1 UNL1111111111 0.1741 68 H -5.4452 3.7637 0.0533 H 1 UNL1111111111 0.1462 69 H -4.9074 2.6175 -1.1742 H 1 UNL1111111111 0.1521 70 H -7.7312 2.8258 0.0660 H 1 UNL1111111111 0.1474 71 H -7.2707 3.1853 -1.6064 H 1 UNL1111111111 0.1540 72 H 5.8825 1.3255 -2.3550 H 1 UNL1111111111 0.3171 73 H -4.5329 3.0925 2.2376 H 1 UNL1111111111 0.1464 74 H -4.4472 1.3582 2.6997 H 1 UNL1111111111 0.1563 75 H -5.6987 0.7309 -2.2246 H 1 UNL1111111111 0.3222 @BOND 1 1 20 1 2 1 61 1 3 2 22 1 4 2 72 1 5 3 26 1 6 3 75 1 7 4 5 1 8 4 6 1 9 4 9 1 10 4 12 1 11 5 7 1 12 5 10 1 13 5 32 1 14 6 8 1 15 6 11 1 16 6 33 1 17 7 8 1 18 7 34 1 19 7 35 1 20 8 36 1 21 8 37 1 22 9 13 1 23 9 38 1 24 9 39 1 25 10 15 1 26 10 16 1 27 10 40 1 28 11 14 1 29 11 17 2 30 12 41 1 31 12 42 1 32 12 43 1 33 13 14 1 34 13 44 1 35 13 45 1 36 14 46 1 37 14 47 1 38 15 48 1 39 15 49 1 40 15 50 1 41 16 18 2 42 16 51 1 43 17 19 1 44 17 52 1 45 18 20 1 46 18 53 1 47 19 21 2 48 19 54 1 49 20 22 1 50 20 23 1 51 21 24 1 52 21 25 1 53 22 27 1 54 22 28 1 55 23 55 1 56 23 56 1 57 23 57 1 58 24 26 1 59 24 58 1 60 24 59 1 61 25 29 1 62 25 31 2 63 26 30 1 64 26 60 1 65 27 62 1 66 27 63 1 67 27 64 1 68 28 65 1 69 28 66 1 70 28 67 1 71 29 30 1 72 29 68 1 73 29 69 1 74 30 70 1 75 30 71 1 76 31 73 1 77 31 74 1