@MOLECULE (2alpha,3alpha,5alpha,22r,23r,24s)-2,3,22,23-tetrahydroxyergostan-6-one 81 84 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 4.4167 0.3438 2.2186 O.2 1 UNL1 -0.4995 2 O 5.1744 1.0837 -0.2051 O.3 1 UNL1 -0.5454 3 O 7.0668 -0.4088 0.7900 O.3 1 UNL1 -0.5552 4 O -3.7078 0.0504 -1.6321 O.3 1 UNL1 -0.5836 5 O -5.9339 1.3176 -0.6613 O.3 1 UNL1 -0.5555 6 C -0.6089 0.8992 -0.0700 C.3 1 UNL1 0.0764 7 C 0.6467 1.6337 -0.6448 C.3 1 UNL1 -0.1447 8 C 2.0058 0.9663 -0.4040 C.3 1 UNL1 -0.0991 9 C 1.9116 -0.4611 -1.0036 C.3 1 UNL1 -0.1486 10 C 3.2631 -1.2163 -0.8653 C.3 1 UNL1 0.0950 11 C -1.7144 1.8890 -0.5721 C.3 1 UNL1 -0.1481 12 C -0.6198 -0.5015 -0.7024 C.3 1 UNL1 -0.3028 13 C 0.7111 -1.2265 -0.4178 C.3 1 UNL1 -0.2679 14 C 0.4459 3.0871 -0.2027 C.3 1 UNL1 -0.2782 15 C -1.0808 3.2944 -0.3483 C.3 1 UNL1 -0.2781 16 C 3.7143 -1.2603 0.6089 C.3 1 UNL1 -0.2225 17 C 2.4895 0.9987 1.0408 C.3 1 UNL1 -0.3982 18 C 4.3258 -0.5438 -1.7798 C.3 1 UNL1 -0.3606 19 C -3.1559 1.8059 -0.0327 C.3 1 UNL1 -0.1500 20 C -0.6658 0.7651 1.4498 C.3 1 UNL1 -0.4505 21 C 3.6482 0.0804 1.3230 C.2 1 UNL1 0.5237 22 C 5.1268 -1.8388 0.7354 C.3 1 UNL1 -0.3204 23 C 3.0851 -2.6674 -1.3646 C.3 1 UNL1 -0.4704 24 C 5.5469 -0.0050 -1.0317 C.3 1 UNL1 0.0968 25 C 6.1689 -1.0543 -0.0756 C.3 1 UNL1 0.1458 26 C -3.7445 0.3985 -0.2561 C.3 1 UNL1 0.0779 27 C -3.3533 2.2104 1.4312 C.3 1 UNL1 -0.4449 28 C -5.2555 0.3263 0.0790 C.3 1 UNL1 0.1224 29 C -5.8596 -1.0589 -0.2461 C.3 1 UNL1 -0.1496 30 C -5.1026 -2.2027 0.4675 C.3 1 UNL1 -0.0692 31 C -7.3504 -1.0261 0.0994 C.3 1 UNL1 -0.4441 32 C -5.6922 -3.5638 0.0735 C.3 1 UNL1 -0.4512 33 C -5.1000 -2.0575 1.9932 C.3 1 UNL1 -0.4552 34 H 4.8793 1.8429 -0.7416 H 1 UNL1 0.3123 35 H 6.5647 0.2216 1.3694 H 1 UNL1 0.3534 36 H -2.8074 0.1439 -1.9976 H 1 UNL1 0.3209 37 H -5.7349 1.2103 -1.6174 H 1 UNL1 0.3280 38 H 0.5247 1.6267 -1.7665 H 1 UNL1 0.1327 39 H 2.7618 1.5355 -1.0078 H 1 UNL1 0.1290 40 H 1.7159 -0.3500 -2.1018 H 1 UNL1 0.1355 41 H -1.7963 1.7410 -1.6809 H 1 UNL1 0.1230 42 H -0.7787 -0.4375 -1.7938 H 1 UNL1 0.1288 43 H -1.4552 -1.1078 -0.3059 H 1 UNL1 0.1425 44 H 0.8432 -1.3678 0.6695 H 1 UNL1 0.1416 45 H 0.6541 -2.2422 -0.8517 H 1 UNL1 0.1371 46 H 1.0182 3.7937 -0.8201 H 1 UNL1 0.1338 47 H 0.7739 3.2448 0.8369 H 1 UNL1 0.1426 48 H -1.4909 3.7861 0.5474 H 1 UNL1 0.1419 49 H -1.3156 3.9585 -1.1934 H 1 UNL1 0.1330 50 H 3.0061 -1.9301 1.1673 H 1 UNL1 0.1569 51 H 1.6773 0.7319 1.7509 H 1 UNL1 0.1785 52 H 2.7725 2.0378 1.3180 H 1 UNL1 0.1758 53 H 3.8677 0.2777 -2.3614 H 1 UNL1 0.1448 54 H 4.6738 -1.2632 -2.5466 H 1 UNL1 0.1518 55 H -3.7597 2.5233 -0.6563 H 1 UNL1 0.1622 56 H -0.6187 1.7434 1.9412 H 1 UNL1 0.1515 57 H 0.1555 0.1541 1.8455 H 1 UNL1 0.1450 58 H -1.5928 0.2746 1.7675 H 1 UNL1 0.1460 59 H 5.1328 -2.9020 0.4381 H 1 UNL1 0.1405 60 H 5.4371 -1.8323 1.8061 H 1 UNL1 0.1798 61 H 2.4686 -3.2642 -0.6848 H 1 UNL1 0.1467 62 H 4.0489 -3.1821 -1.4491 H 1 UNL1 0.1498 63 H 2.6106 -2.6926 -2.3510 H 1 UNL1 0.1452 64 H 6.3233 0.3629 -1.7404 H 1 UNL1 0.1199 65 H 6.8316 -1.7405 -0.6511 H 1 UNL1 0.1321 66 H -3.1724 -0.3666 0.3127 H 1 UNL1 0.1248 67 H -3.2055 1.3775 2.1253 H 1 UNL1 0.1419 68 H -4.3718 2.5922 1.5897 H 1 UNL1 0.1538 69 H -2.6653 3.0088 1.7328 H 1 UNL1 0.1501 70 H -5.4540 0.6229 1.1315 H 1 UNL1 0.1441 71 H -5.7536 -1.2242 -1.3494 H 1 UNL1 0.1535 72 H -4.0413 -2.1815 0.1085 H 1 UNL1 0.1303 73 H -7.5186 -0.9665 1.1792 H 1 UNL1 0.1414 74 H -7.8692 -1.9146 -0.2728 H 1 UNL1 0.1395 75 H -7.8334 -0.1475 -0.3517 H 1 UNL1 0.1587 76 H -6.6973 -3.7027 0.4853 H 1 UNL1 0.1457 77 H -5.0703 -4.3853 0.4433 H 1 UNL1 0.1384 78 H -5.7637 -3.6671 -1.0145 H 1 UNL1 0.1433 79 H -6.1180 -2.0653 2.3983 H 1 UNL1 0.1482 80 H -4.6241 -1.1259 2.3132 H 1 UNL1 0.1374 81 H -4.5570 -2.8839 2.4648 H 1 UNL1 0.1417 @BOND 1 54 18 1 2 53 18 1 3 63 23 1 4 40 9 1 5 36 4 1 6 42 12 1 7 18 24 1 8 18 10 1 9 38 7 1 10 64 24 1 11 41 11 1 12 4 26 1 13 37 5 1 14 62 23 1 15 23 10 1 16 23 61 1 17 71 29 1 18 49 15 1 19 24 2 1 20 24 25 1 21 78 32 1 22 39 8 1 23 9 10 1 24 9 13 1 25 9 8 1 26 10 16 1 27 45 13 1 28 46 14 1 29 34 2 1 30 12 13 1 31 12 43 1 32 12 6 1 33 5 28 1 34 55 19 1 35 65 25 1 36 7 8 1 37 7 14 1 38 7 6 1 39 11 15 1 40 11 6 1 41 11 19 1 42 13 44 1 43 8 17 1 44 75 31 1 45 15 14 1 46 15 48 1 47 74 31 1 48 26 19 1 49 26 28 1 50 26 66 1 51 29 28 1 52 29 31 1 53 29 30 1 54 14 47 1 55 25 22 1 56 25 3 1 57 6 20 1 58 19 27 1 59 32 77 1 60 32 30 1 61 32 76 1 62 28 70 1 63 31 73 1 64 72 30 1 65 59 22 1 66 30 33 1 67 16 22 1 68 16 50 1 69 16 21 1 70 22 60 1 71 3 35 1 72 17 52 1 73 17 21 1 74 17 51 1 75 21 1 2 76 27 68 1 77 27 69 1 78 27 67 1 79 20 58 1 80 20 57 1 81 20 56 1 82 33 80 1 83 33 79 1 84 33 81 1