@MOLECULE (3beta,5beta,22r)-3,14,22,25-tetrahydroxycholest-7-en-6-one 76 79 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.8295 -0.8055 -0.4857 C.3 1 UNL1 0.2549 2 C 0.1298 0.1942 0.2448 C.3 1 UNL1 0.0220 3 C -4.1845 0.7350 0.7561 C.3 1 UNL1 0.0799 4 C -2.8170 0.6409 0.0203 C.3 1 UNL1 -0.1533 5 C -5.0589 -0.5041 0.4436 C.3 1 UNL1 -0.2333 6 C 1.4932 -0.1537 -0.4176 C.3 1 UNL1 -0.1299 7 C 2.7663 0.2728 0.3385 C.3 1 UNL1 -0.1518 8 C 4.0160 0.0145 -0.5473 C.3 1 UNL1 0.1445 9 C -6.1394 0.6705 -1.5239 C.3 1 UNL1 0.1734 10 C 5.3285 0.2308 0.2203 C.3 1 UNL1 -0.3256 11 C 6.5218 -0.0839 -0.6843 C.3 1 UNL1 -0.3332 12 C 0.1540 -0.0988 1.7476 C.3 1 UNL1 -0.4558 13 C -4.0008 0.7962 2.2829 C.3 1 UNL1 -0.4756 14 C 2.7424 1.7642 0.6878 C.3 1 UNL1 -0.4539 15 C 8.0994 -0.6819 1.2430 C.3 1 UNL1 -0.4743 16 C 9.0222 0.0897 -0.9826 C.3 1 UNL1 -0.5164 17 H -0.2164 -0.4878 -2.3544 H 1 UNL1 0.3239 18 H 7.7604 2.1842 -0.1573 H 1 UNL1 0.3133 19 H 4.1828 -1.9574 -0.3666 H 1 UNL1 0.3132 20 H -7.4393 0.7653 -0.0261 H 1 UNL1 0.3148 21 O -4.8690 -2.6599 1.4366 O.2 1 UNL1 -0.4583 22 C -0.0555 -2.1280 -0.5076 C.3 1 UNL1 -0.3390 23 C -0.4195 1.5925 -0.0500 C.3 1 UNL1 -0.2931 24 C -1.8417 1.7320 0.5158 C.3 1 UNL1 -0.2659 25 C 1.4235 -1.7008 -0.5973 C.3 1 UNL1 -0.2741 26 C -4.9555 1.9941 0.3029 C.3 1 UNL1 -0.2878 27 C -5.4307 -0.6009 -1.0388 C.3 1 UNL1 -0.3336 28 C -5.3609 1.9460 -1.1720 C.3 1 UNL1 -0.3343 29 O -1.0360 -0.3841 -1.8314 O.3 1 UNL1 -0.5696 30 O 7.8397 1.5197 0.5487 O.3 1 UNL1 -0.5789 31 O 4.0011 -1.2995 -1.0638 O.3 1 UNL1 -0.5679 32 O -7.4476 0.7371 -1.0018 O.3 1 UNL1 -0.5603 33 C -4.3127 -1.7649 0.8476 C.2 1 UNL1 0.4808 34 C -2.8991 -1.8338 0.4524 C.2 1 UNL1 -0.3597 35 C 7.8637 0.2028 0.0176 C.3 1 UNL1 0.3514 36 C -2.2264 -0.7414 0.0721 C.2 1 UNL1 0.0891 37 H -2.9984 0.8382 -1.0785 H 1 UNL1 0.1824 38 H 1.5246 0.3284 -1.4226 H 1 UNL1 0.1342 39 H -6.0006 -0.4442 1.0452 H 1 UNL1 0.1629 40 H 2.8510 -0.3208 1.2770 H 1 UNL1 0.1412 41 H -2.4641 -2.8309 0.4672 H 1 UNL1 0.1814 42 H -0.2450 -2.7226 0.4010 H 1 UNL1 0.1560 43 H -0.3597 -2.7591 -1.3585 H 1 UNL1 0.1584 44 H 0.2279 2.3762 0.3794 H 1 UNL1 0.1388 45 H -0.4309 1.7748 -1.1431 H 1 UNL1 0.1537 46 H -2.2452 2.7250 0.2392 H 1 UNL1 0.1370 47 H -1.7862 1.7254 1.6206 H 1 UNL1 0.1449 48 H 1.8694 -1.9932 -1.5632 H 1 UNL1 0.1545 49 H 2.0155 -2.2135 0.1763 H 1 UNL1 0.1360 50 H -5.8575 2.1179 0.9331 H 1 UNL1 0.1403 51 H -4.3452 2.8972 0.4915 H 1 UNL1 0.1394 52 H -4.5316 -0.7867 -1.6584 H 1 UNL1 0.1602 53 H -6.0970 -1.4736 -1.2011 H 1 UNL1 0.1654 54 H 3.9740 0.6249 -1.4776 H 1 UNL1 0.1396 55 H 5.4049 1.2731 0.5881 H 1 UNL1 0.1638 56 H 5.3525 -0.4005 1.1272 H 1 UNL1 0.1441 57 H 0.6544 -1.0493 1.9653 H 1 UNL1 0.1504 58 H 0.6817 0.6851 2.3005 H 1 UNL1 0.1467 59 H -0.8578 -0.1676 2.1668 H 1 UNL1 0.1539 60 H -3.5773 1.7511 2.6088 H 1 UNL1 0.1476 61 H -4.9546 0.6755 2.8095 H 1 UNL1 0.1521 62 H -3.3357 -0.0017 2.6359 H 1 UNL1 0.1568 63 H -4.4695 2.0260 -1.8222 H 1 UNL1 0.1471 64 H -5.9879 2.8275 -1.4142 H 1 UNL1 0.1527 65 H 6.4875 -1.1408 -1.0115 H 1 UNL1 0.1581 66 H 6.4502 0.5086 -1.6159 H 1 UNL1 0.1437 67 H -6.3415 0.6173 -2.6206 H 1 UNL1 0.1369 68 H 3.6700 2.0836 1.1778 H 1 UNL1 0.1485 69 H 2.6065 2.3860 -0.2038 H 1 UNL1 0.1469 70 H 1.9294 1.9989 1.3856 H 1 UNL1 0.1526 71 H 8.0158 -1.7430 0.9958 H 1 UNL1 0.1486 72 H 9.0951 -0.5025 1.6676 H 1 UNL1 0.1593 73 H 7.3788 -0.4498 2.0374 H 1 UNL1 0.1607 74 H 8.8628 0.7124 -1.8677 H 1 UNL1 0.1479 75 H 9.9628 0.4147 -0.5198 H 1 UNL1 0.1630 76 H 9.1581 -0.9424 -1.3204 H 1 UNL1 0.1569 @BOND 1 67 9 1 2 17 29 1 3 74 16 1 4 29 1 1 5 63 28 1 6 52 27 1 7 66 11 1 8 48 25 1 9 9 28 1 10 9 27 1 11 9 32 1 12 54 8 1 13 38 6 1 14 64 28 1 15 43 22 1 16 76 16 1 17 53 27 1 18 28 26 1 19 45 23 1 20 37 4 1 21 31 8 1 22 31 19 1 23 27 5 1 24 65 11 1 25 32 20 1 26 16 75 1 27 16 35 1 28 11 35 1 29 11 10 1 30 25 22 1 31 25 6 1 32 25 49 1 33 8 10 1 34 8 7 1 35 22 1 1 36 22 42 1 37 1 36 1 38 1 2 1 39 6 2 1 40 6 7 1 41 69 14 1 42 18 30 1 43 23 2 1 44 23 44 1 45 23 24 1 46 35 30 1 47 35 15 1 48 4 36 1 49 4 24 1 50 4 3 1 51 36 34 2 52 10 55 1 53 10 56 1 54 46 24 1 55 2 12 1 56 26 51 1 57 26 3 1 58 26 50 1 59 7 14 1 60 7 40 1 61 5 3 1 62 5 33 1 63 5 39 1 64 34 41 1 65 34 33 1 66 24 47 1 67 14 68 1 68 14 70 1 69 3 13 1 70 33 21 2 71 71 15 1 72 15 72 1 73 15 73 1 74 12 57 1 75 12 59 1 76 12 58 1 77 13 60 1 78 13 62 1 79 13 61 1