@MOLECULE n-(3,7-dihydroxy-24-oxocholan-24-yl)-n-methylglycine 78 81 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.6594 3.1989 -0.8008 O.3 1 UNL1 -0.5621 2 O -6.2115 -2.3557 1.7226 O.3 1 UNL1 -0.5643 3 O 5.1867 -0.3920 -1.7479 O.2 1 UNL1 -0.5314 4 O 4.4096 -4.3548 -0.7013 O.3 1 UNL1 -0.5646 5 O 3.2506 -2.7299 0.2946 O.2 1 UNL1 -0.5093 6 N 5.5846 -1.0789 0.3547 N.am 1 UNL1 -0.4674 7 C -1.1237 2.0842 0.3145 C.3 1 UNL1 -0.1274 8 C 0.2853 1.4907 -0.0013 C.3 1 UNL1 0.0717 9 C -2.2368 1.2817 -0.3591 C.3 1 UNL1 -0.1871 10 C -2.2118 -0.1337 0.2754 C.3 1 UNL1 -0.1354 11 C -3.3653 -1.0272 -0.2680 C.3 1 UNL1 0.0600 12 C 1.1939 2.5564 0.6881 C.3 1 UNL1 -0.1458 13 C -4.6989 -0.2942 0.0485 C.3 1 UNL1 -0.1081 14 C 0.3180 0.0897 0.6267 C.3 1 UNL1 -0.2997 15 C -0.8267 -0.7780 0.0725 C.3 1 UNL1 -0.2664 16 C -3.6025 1.9537 -0.1351 C.3 1 UNL1 0.1499 17 C -0.9766 3.5684 -0.0354 C.3 1 UNL1 -0.2747 18 C 0.4682 3.9047 0.3948 C.3 1 UNL1 -0.2827 19 C -4.7544 1.0734 -0.6392 C.3 1 UNL1 -0.3499 20 C -3.3774 -2.3652 0.5109 C.3 1 UNL1 -0.2879 21 C 0.5826 1.4136 -1.5019 C.3 1 UNL1 -0.4575 22 C 2.6680 2.6223 0.2441 C.3 1 UNL1 -0.0846 23 C -5.9238 -1.1303 -0.3437 C.3 1 UNL1 -0.3444 24 C -3.1927 -1.3050 -1.7649 C.3 1 UNL1 -0.4544 25 C -4.5855 -3.2387 0.1628 C.3 1 UNL1 -0.3310 26 C -5.9163 -2.4991 0.3494 C.3 1 UNL1 0.1681 27 C 3.3683 1.2681 0.4530 C.3 1 UNL1 -0.2806 28 C 3.3970 3.7074 1.0520 C.3 1 UNL1 -0.4549 29 C 4.8057 1.2738 -0.0838 C.3 1 UNL1 -0.3518 30 C 5.1695 -0.1074 -0.5674 C.2 1 UNL1 0.5855 31 C 5.6537 -2.4495 -0.1423 C.3 1 UNL1 -0.1469 32 C 5.2837 -0.9583 1.7837 C.3 1 UNL1 -0.2410 33 C 4.2999 -3.1263 -0.1363 C.2 1 UNL1 0.6209 34 H -3.4611 3.1038 -1.7505 H 1 UNL1 0.3105 35 H -5.5250 -1.8321 2.1773 H 1 UNL1 0.3144 36 H 3.5544 -4.8482 -0.7575 H 1 UNL1 0.3592 37 H -1.2855 2.0198 1.4219 H 1 UNL1 0.1343 38 H -2.0484 1.2078 -1.4530 H 1 UNL1 0.1467 39 H -2.3718 -0.0152 1.3756 H 1 UNL1 0.1333 40 H 1.1725 2.3666 1.7851 H 1 UNL1 0.1306 41 H -4.7390 -0.1257 1.1552 H 1 UNL1 0.1308 42 H 0.2426 0.1594 1.7261 H 1 UNL1 0.1350 43 H 1.2809 -0.4174 0.4243 H 1 UNL1 0.1452 44 H -0.6516 -0.9729 -1.0020 H 1 UNL1 0.1441 45 H -0.7929 -1.7670 0.5669 H 1 UNL1 0.1354 46 H -3.7474 2.2548 0.9265 H 1 UNL1 0.1411 47 H -1.7245 4.1892 0.4819 H 1 UNL1 0.1480 48 H -1.1315 3.7501 -1.1098 H 1 UNL1 0.1379 49 H 0.9820 4.4677 -0.3992 H 1 UNL1 0.1350 50 H 0.4754 4.5456 1.2882 H 1 UNL1 0.1291 51 H -5.7180 1.5770 -0.4325 H 1 UNL1 0.1546 52 H -4.7082 0.9660 -1.7369 H 1 UNL1 0.1465 53 H -3.3609 -2.1654 1.5984 H 1 UNL1 0.1334 54 H -2.4498 -2.9312 0.2988 H 1 UNL1 0.1429 55 H 0.5735 2.4072 -1.9624 H 1 UNL1 0.1471 56 H -0.1515 0.7988 -2.0334 H 1 UNL1 0.1459 57 H 1.5655 0.9680 -1.6943 H 1 UNL1 0.1499 58 H 2.7094 2.8868 -0.8400 H 1 UNL1 0.1426 59 H -5.9695 -1.2646 -1.4390 H 1 UNL1 0.1473 60 H -6.8506 -0.5908 -0.0642 H 1 UNL1 0.1538 61 H -3.0657 -0.3819 -2.3394 H 1 UNL1 0.1442 62 H -4.0596 -1.8301 -2.1797 H 1 UNL1 0.1453 63 H -2.3145 -1.9327 -1.9548 H 1 UNL1 0.1470 64 H -4.5846 -4.1459 0.7991 H 1 UNL1 0.1497 65 H -4.5077 -3.5997 -0.8794 H 1 UNL1 0.1457 66 H -6.7731 -3.1252 0.0051 H 1 UNL1 0.1312 67 H 2.7864 0.4742 -0.0651 H 1 UNL1 0.1630 68 H 3.3514 0.9987 1.5241 H 1 UNL1 0.1397 69 H 3.3850 3.4851 2.1239 H 1 UNL1 0.1416 70 H 2.9315 4.6894 0.9162 H 1 UNL1 0.1443 71 H 4.4424 3.8031 0.7427 H 1 UNL1 0.1401 72 H 5.5186 1.6504 0.6712 H 1 UNL1 0.1604 73 H 4.8900 1.9723 -0.9478 H 1 UNL1 0.1821 74 H 6.3806 -3.0423 0.4623 H 1 UNL1 0.1771 75 H 6.0602 -2.4482 -1.1939 H 1 UNL1 0.2142 76 H 5.5134 0.0601 2.1407 H 1 UNL1 0.1524 77 H 5.9160 -1.6534 2.3632 H 1 UNL1 0.1464 78 H 4.2237 -1.1838 2.0092 H 1 UNL1 0.1564 @BOND 1 61 24 1 2 62 24 1 3 56 21 1 4 55 21 1 5 63 24 1 6 24 11 1 7 34 1 1 8 3 30 2 9 52 19 1 10 57 21 1 11 21 8 1 12 38 9 1 13 59 23 1 14 75 31 1 15 48 17 1 16 44 15 1 17 73 29 1 18 65 25 1 19 58 22 1 20 1 16 1 21 36 4 1 22 4 33 1 23 19 51 1 24 19 16 1 25 19 13 1 26 30 29 1 27 30 6 am 28 49 18 1 29 9 16 1 30 9 10 1 31 9 7 1 32 23 60 1 33 23 13 1 34 23 26 1 35 11 13 1 36 11 10 1 37 11 20 1 38 31 33 1 39 31 6 1 40 31 74 1 41 33 5 2 42 16 46 1 43 29 27 1 44 29 72 1 45 67 27 1 46 17 7 1 47 17 18 1 48 17 47 1 49 8 7 1 50 8 14 1 51 8 12 1 52 66 26 1 53 13 41 1 54 15 10 1 55 15 45 1 56 15 14 1 57 25 26 1 58 25 20 1 59 25 64 1 60 22 27 1 61 22 12 1 62 22 28 1 63 10 39 1 64 54 20 1 65 7 37 1 66 26 2 1 67 6 32 1 68 18 12 1 69 18 50 1 70 43 14 1 71 27 68 1 72 20 53 1 73 14 42 1 74 12 40 1 75 71 28 1 76 70 28 1 77 28 69 1 78 2 35 1 79 32 78 1 80 32 76 1 81 32 77 1