@MOLECULE (3alpha,5beta,7alpha,12alpha,25r)-3,7,12-trihydroxycholestan-26-al 77 80 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2059 -0.3572 1.7591 O.3 1 UNL1111111111 -0.5579 2 O 1.9689 -1.1603 -2.3134 O.3 1 UNL1111111111 -0.5664 3 O 4.7951 -3.5517 0.8430 O.3 1 UNL1111111111 -0.5743 4 O -5.3985 -3.4811 0.0047 O.2 1 UNL1111111111 -0.4435 5 C -0.3298 1.4768 0.1551 C.3 1 UNL1111111111 -0.0017 6 C 0.3532 0.6541 -0.9743 C.3 1 UNL1111111111 -0.1199 7 C 1.8620 0.8859 -1.0076 C.3 1 UNL1111111111 -0.1939 8 C 2.4479 0.3810 0.3318 C.3 1 UNL1111111111 -0.1202 9 C 3.9857 0.5762 0.3570 C.3 1 UNL1111111111 0.0666 10 C -1.8245 1.1583 -0.1325 C.3 1 UNL1111111111 -0.1272 11 C 0.2165 0.9623 1.4990 C.3 1 UNL1111111111 0.1383 12 C 1.7567 1.0428 1.5379 C.3 1 UNL1111111111 -0.3491 13 C 4.6265 -0.2312 -0.8068 C.3 1 UNL1111111111 -0.1160 14 C -0.4647 1.0028 -2.2250 C.3 1 UNL1111111111 -0.2789 15 C 2.4827 0.1466 -2.2073 C.3 1 UNL1111111111 0.1568 16 C -1.9050 1.1678 -1.6884 C.3 1 UNL1111111111 -0.2802 17 C 4.0170 0.1462 -2.1674 C.3 1 UNL1111111111 -0.3519 18 C 4.6013 0.0917 1.6933 C.3 1 UNL1111111111 -0.2907 19 C -0.0567 2.9812 0.0562 C.3 1 UNL1111111111 -0.4571 20 C -2.8686 2.0962 0.4968 C.3 1 UNL1111111111 -0.0928 21 C 4.5342 -1.7491 -0.5934 C.3 1 UNL1111111111 -0.3087 22 C 4.3713 2.0603 0.2087 C.3 1 UNL1111111111 -0.4675 23 C 4.4342 -1.4103 1.9158 C.3 1 UNL1111111111 -0.3382 24 C 5.1057 -2.1682 0.7657 C.3 1 UNL1111111111 0.1679 25 C -4.2982 1.7250 0.0394 C.3 1 UNL1111111111 -0.2845 26 C -2.7909 2.0728 2.0285 C.3 1 UNL1111111111 -0.4539 27 C -4.7126 0.3013 0.4280 C.3 1 UNL1111111111 -0.2675 28 C -6.1418 0.0117 -0.0474 C.3 1 UNL1111111111 -0.2833 29 C -6.5594 -1.4246 0.2908 C.3 1 UNL1111111111 -0.2064 30 C -8.0204 -1.6755 -0.0887 C.3 1 UNL1111111111 -0.4426 31 C -5.7134 -2.4221 -0.4767 C.2 1 UNL1111111111 0.3435 32 H 0.1852 -0.4388 -0.7772 H 1 UNL1111111111 0.1458 33 H 2.0762 1.9727 -1.1254 H 1 UNL1111111111 0.1478 34 H 2.2491 -0.7186 0.3992 H 1 UNL1111111111 0.1391 35 H -2.0227 0.1229 0.2390 H 1 UNL1111111111 0.1547 36 H -0.2245 1.5099 2.3629 H 1 UNL1111111111 0.1406 37 H 2.0965 0.5495 2.4710 H 1 UNL1111111111 0.1554 38 H 2.0608 2.1004 1.6216 H 1 UNL1111111111 0.1466 39 H 5.7138 0.0364 -0.8365 H 1 UNL1111111111 0.1346 40 H -0.3958 0.2068 -2.9842 H 1 UNL1111111111 0.1487 41 H -0.1058 1.9257 -2.7033 H 1 UNL1111111111 0.1301 42 H 2.1197 0.5973 -3.1641 H 1 UNL1111111111 0.1366 43 H -2.3456 2.1061 -2.0563 H 1 UNL1111111111 0.1299 44 H -2.5554 0.3543 -2.0425 H 1 UNL1111111111 0.1349 45 H 4.3903 -0.5486 -2.9472 H 1 UNL1111111111 0.1581 46 H 4.3821 1.1476 -2.4658 H 1 UNL1111111111 0.1457 47 H 5.6787 0.3490 1.7104 H 1 UNL1111111111 0.1382 48 H 4.1576 0.6514 2.5375 H 1 UNL1111111111 0.1434 49 H -0.4540 3.3926 -0.8793 H 1 UNL1111111111 0.1515 50 H 1.0135 3.2107 0.0807 H 1 UNL1111111111 0.1436 51 H -0.5270 3.5269 0.8813 H 1 UNL1111111111 0.1438 52 H -2.6728 3.1399 0.1486 H 1 UNL1111111111 0.1272 53 H 3.4857 -2.1103 -0.6580 H 1 UNL1111111111 0.1484 54 H 5.0728 -2.2846 -1.3999 H 1 UNL1111111111 0.1550 55 H 5.4583 2.1923 0.2006 H 1 UNL1111111111 0.1428 56 H 3.9870 2.4930 -0.7210 H 1 UNL1111111111 0.1483 57 H 3.9759 2.6604 1.0348 H 1 UNL1111111111 0.1455 58 H 3.3626 -1.6845 1.9757 H 1 UNL1111111111 0.1617 59 H 4.8713 -1.7067 2.8860 H 1 UNL1111111111 0.1384 60 H 6.2118 -2.0679 0.7974 H 1 UNL1111111111 0.1123 61 H 0.1184 -0.9735 1.0724 H 1 UNL1111111111 0.3148 62 H -4.3796 1.8512 -1.0563 H 1 UNL1111111111 0.1330 63 H -5.0109 2.4513 0.4745 H 1 UNL1111111111 0.1324 64 H 2.3449 -1.7532 -1.6256 H 1 UNL1111111111 0.3176 65 H -1.9487 2.6668 2.3967 H 1 UNL1111111111 0.1361 66 H -3.6989 2.4807 2.4836 H 1 UNL1111111111 0.1406 67 H -2.6604 1.0495 2.4065 H 1 UNL1111111111 0.1619 68 H -4.6402 0.1698 1.5246 H 1 UNL1111111111 0.1471 69 H -4.0067 -0.4326 -0.0061 H 1 UNL1111111111 0.1432 70 H 4.9701 -3.9073 1.7317 H 1 UNL1111111111 0.3164 71 H -6.2284 0.1938 -1.1348 H 1 UNL1111111111 0.1380 72 H -6.8451 0.7230 0.4274 H 1 UNL1111111111 0.1429 73 H -6.4300 -1.6012 1.3883 H 1 UNL1111111111 0.1682 74 H -8.3185 -2.7083 0.1364 H 1 UNL1111111111 0.1564 75 H -8.6928 -1.0167 0.4736 H 1 UNL1111111111 0.1511 76 H -8.2056 -1.4997 -1.1540 H 1 UNL1111111111 0.1451 77 H -5.4082 -2.1524 -1.4944 H 1 UNL1111111111 0.1074 @BOND 1 1 11 1 2 1 61 1 3 2 15 1 4 2 64 1 5 3 24 1 6 3 70 1 7 4 31 2 8 5 6 1 9 5 10 1 10 5 11 1 11 5 19 1 12 6 7 1 13 6 14 1 14 6 32 1 15 7 8 1 16 7 15 1 17 7 33 1 18 8 9 1 19 8 12 1 20 8 34 1 21 9 13 1 22 9 18 1 23 9 22 1 24 10 16 1 25 10 20 1 26 10 35 1 27 11 12 1 28 11 36 1 29 12 37 1 30 12 38 1 31 13 17 1 32 13 21 1 33 13 39 1 34 14 16 1 35 14 40 1 36 14 41 1 37 15 17 1 38 15 42 1 39 16 43 1 40 16 44 1 41 17 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 25 1 50 20 26 1 51 20 52 1 52 21 24 1 53 21 53 1 54 21 54 1 55 22 55 1 56 22 56 1 57 22 57 1 58 23 24 1 59 23 58 1 60 23 59 1 61 24 60 1 62 25 27 1 63 25 62 1 64 25 63 1 65 26 65 1 66 26 66 1 67 26 67 1 68 27 28 1 69 27 68 1 70 27 69 1 71 28 29 1 72 28 71 1 73 28 72 1 74 29 30 1 75 29 31 1 76 29 73 1 77 30 74 1 78 30 75 1 79 30 76 1 80 31 77 1