@MOLECULE (3beta,5alpha,6beta,22e,24r)-ergosta-7,22,25-triene-3,5,6-triol 75 78 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0529 0.9196 1.6657 O.3 1 UNL1111111111 -0.5752 2 O -3.4724 2.3896 -1.5726 O.3 1 UNL1111111111 -0.5557 3 O -7.6546 -0.0060 -0.3312 O.3 1 UNL1111111111 -0.5800 4 C 0.8356 -0.8655 0.0862 C.3 1 UNL1111111111 0.0861 5 C 0.2266 0.4263 0.7082 C.3 1 UNL1111111111 -0.1625 6 C -2.0738 -0.5987 0.6375 C.3 1 UNL1111111111 -0.1506 7 C -3.4507 -0.5043 -0.0898 C.3 1 UNL1111111111 0.0560 8 C 2.3219 -0.7319 0.5243 C.3 1 UNL1111111111 -0.1369 9 C -1.2077 0.6014 0.3374 C.2 1 UNL1111111111 0.0716 10 C -4.0537 0.8883 0.2442 C.3 1 UNL1111111111 0.2421 11 C 0.0798 -2.0401 0.7164 C.3 1 UNL1111111111 -0.3034 12 C -1.4082 -1.9621 0.3470 C.3 1 UNL1111111111 -0.2701 13 C 1.2462 1.5165 0.3465 C.3 1 UNL1111111111 -0.2695 14 C 2.6093 0.7937 0.4146 C.3 1 UNL1111111111 -0.2800 15 C -4.4036 -1.5874 0.4632 C.3 1 UNL1111111111 -0.2840 16 C -3.1532 2.0619 -0.2366 C.3 1 UNL1111111111 0.1122 17 C -1.6993 1.7773 -0.0718 C.2 1 UNL1111111111 -0.3295 18 C -5.4897 1.0726 -0.2542 C.3 1 UNL1111111111 -0.3970 19 C 0.7023 -0.8805 -1.4395 C.3 1 UNL1111111111 -0.4565 20 C 3.3478 -1.5496 -0.2847 C.3 1 UNL1111111111 -0.1009 21 C -3.2905 -0.6650 -1.6071 C.3 1 UNL1111111111 -0.4641 22 C -5.8259 -1.4339 -0.0800 C.3 1 UNL1111111111 -0.2973 23 C -6.3778 -0.0525 0.2896 C.3 1 UNL1111111111 0.1808 24 C 3.1549 -3.0605 -0.1006 C.3 1 UNL1111111111 -0.4465 25 C 4.7253 -1.1820 0.1909 C.2 1 UNL1111111111 -0.1785 26 C 5.6002 -0.5289 -0.5771 C.2 1 UNL1111111111 -0.1693 27 C 6.9532 -0.1035 -0.0803 C.3 1 UNL1111111111 -0.1178 28 C 8.0306 -0.4128 -1.1271 C.3 1 UNL1111111111 -0.4395 29 C 6.8644 1.3715 0.2434 C.2 1 UNL1111111111 0.0738 30 C 6.5805 1.6731 1.6792 C.3 1 UNL1111111111 -0.4651 31 C 6.9901 2.3358 -0.6703 C.2 1 UNL1111111111 -0.3862 32 H 0.2417 0.3172 1.8295 H 1 UNL1111111111 0.1542 33 H -2.2778 -0.5527 1.7457 H 1 UNL1111111111 0.1740 34 H 2.4004 -1.0378 1.5924 H 1 UNL1111111111 0.1336 35 H 0.2035 -2.0341 1.8146 H 1 UNL1111111111 0.1382 36 H 0.4967 -3.0046 0.3749 H 1 UNL1111111111 0.1410 37 H -1.5179 -2.2164 -0.7248 H 1 UNL1111111111 0.1453 38 H -1.9565 -2.7500 0.8994 H 1 UNL1111111111 0.1356 39 H 1.1983 2.3709 1.0369 H 1 UNL1111111111 0.1360 40 H 1.0635 1.9172 -0.6645 H 1 UNL1111111111 0.1423 41 H 3.2146 1.0205 -0.4779 H 1 UNL1111111111 0.1440 42 H 3.2029 1.1353 1.2753 H 1 UNL1111111111 0.1336 43 H -4.4202 -1.5249 1.5711 H 1 UNL1111111111 0.1555 44 H -4.0208 -2.5941 0.2172 H 1 UNL1111111111 0.1374 45 H -3.4369 2.9996 0.3044 H 1 UNL1111111111 0.1433 46 H -1.0579 2.6311 -0.2772 H 1 UNL1111111111 0.1638 47 H -5.5143 1.0801 -1.3635 H 1 UNL1111111111 0.1813 48 H -5.8778 2.0624 0.0422 H 1 UNL1111111111 0.1455 49 H -0.3268 -0.6710 -1.7541 H 1 UNL1111111111 0.1504 50 H 1.3372 -0.1167 -1.9033 H 1 UNL1111111111 0.1500 51 H 0.9857 -1.8520 -1.8559 H 1 UNL1111111111 0.1421 52 H 3.2374 -1.3062 -1.3701 H 1 UNL1111111111 0.1448 53 H -4.1787 -0.3164 -2.1482 H 1 UNL1111111111 0.1561 54 H -2.4222 -0.1091 -1.9805 H 1 UNL1111111111 0.1464 55 H -3.1488 -1.7163 -1.8845 H 1 UNL1111111111 0.1510 56 H -5.8561 -1.5699 -1.1768 H 1 UNL1111111111 0.1549 57 H -6.4878 -2.2208 0.3300 H 1 UNL1111111111 0.1482 58 H -6.5314 0.0455 1.3869 H 1 UNL1111111111 0.1187 59 H -4.4674 1.7335 2.0031 H 1 UNL1111111111 0.3154 60 H 3.9875 -3.6171 -0.5466 H 1 UNL1111111111 0.1469 61 H 3.1029 -3.3368 0.9573 H 1 UNL1111111111 0.1435 62 H 2.2350 -3.4058 -0.5845 H 1 UNL1111111111 0.1441 63 H 4.9506 -1.4760 1.2129 H 1 UNL1111111111 0.1442 64 H -3.0128 1.7930 -2.1981 H 1 UNL1111111111 0.3195 65 H -8.0402 0.8852 -0.2787 H 1 UNL1111111111 0.3136 66 H 5.3772 -0.2370 -1.6008 H 1 UNL1111111111 0.1493 67 H 7.2166 -0.6689 0.8515 H 1 UNL1111111111 0.1451 68 H 7.8054 0.0473 -2.0954 H 1 UNL1111111111 0.1480 69 H 8.1181 -1.4930 -1.2895 H 1 UNL1111111111 0.1454 70 H 9.0094 -0.0398 -0.8054 H 1 UNL1111111111 0.1471 71 H 5.6922 1.1273 2.0306 H 1 UNL1111111111 0.1587 72 H 6.3944 2.7404 1.8567 H 1 UNL1111111111 0.1550 73 H 7.4233 1.3809 2.3210 H 1 UNL1111111111 0.1560 74 H 7.1838 2.1536 -1.7135 H 1 UNL1111111111 0.1481 75 H 6.9094 3.3855 -0.4442 H 1 UNL1111111111 0.1466 @BOND 1 1 10 1 2 1 59 1 3 2 16 1 4 2 64 1 5 3 23 1 6 3 65 1 7 4 5 1 8 4 8 1 9 4 11 1 10 4 19 1 11 5 9 1 12 5 13 1 13 5 32 1 14 6 7 1 15 6 9 1 16 6 12 1 17 6 33 1 18 7 10 1 19 7 15 1 20 7 21 1 21 8 14 1 22 8 20 1 23 8 34 1 24 9 17 2 25 10 16 1 26 10 18 1 27 11 12 1 28 11 35 1 29 11 36 1 30 12 37 1 31 12 38 1 32 13 14 1 33 13 39 1 34 13 40 1 35 14 41 1 36 14 42 1 37 15 22 1 38 15 43 1 39 15 44 1 40 16 17 1 41 16 45 1 42 17 46 1 43 18 23 1 44 18 47 1 45 18 48 1 46 19 49 1 47 19 50 1 48 19 51 1 49 20 24 1 50 20 25 1 51 20 52 1 52 21 53 1 53 21 54 1 54 21 55 1 55 22 23 1 56 22 56 1 57 22 57 1 58 23 58 1 59 24 60 1 60 24 61 1 61 24 62 1 62 25 26 2 63 25 63 1 64 26 27 1 65 26 66 1 66 27 28 1 67 27 29 1 68 27 67 1 69 28 68 1 70 28 69 1 71 28 70 1 72 29 30 1 73 29 31 2 74 30 71 1 75 30 72 1 76 30 73 1 77 31 74 1 78 31 75 1