@MOLECULE n-methyl-n-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine 79 82 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.9332 -1.0609 -0.5385 C.3 1 UNL1 -0.1952 2 C 1.5396 -0.9873 0.0791 C.3 1 UNL1 -0.1216 3 C 3.6085 0.3203 -0.3723 C.3 1 UNL1 -0.1201 4 C 0.6375 0.0468 -0.6539 C.3 1 UNL1 -0.0010 5 C 5.0296 0.3005 -0.9932 C.3 1 UNL1 0.0667 6 C -0.7193 -0.1909 0.0682 C.3 1 UNL1 -0.1285 7 C 1.2767 1.4322 -0.4453 C.3 1 UNL1 0.1370 8 C 5.8946 -0.7756 -0.2769 C.3 1 UNL1 -0.1160 9 C 3.7554 -2.1676 0.1467 C.3 1 UNL1 0.1570 10 C -1.9857 0.3080 -0.6537 C.3 1 UNL1 -0.0924 11 C 6.8988 0.9979 1.2373 C.3 1 UNL1 0.1678 12 C -3.2306 -0.0246 0.1964 C.3 1 UNL1 -0.2681 13 C -4.4999 -0.0432 -0.6635 C.3 1 UNL1 -0.3538 14 C -8.0866 -0.7907 0.3857 C.3 1 UNL1 -0.1457 15 C 0.5141 -0.2226 -2.1576 C.3 1 UNL1 -0.4587 16 C 4.9838 -0.0192 -2.4999 C.3 1 UNL1 -0.4676 17 C -1.9298 1.8231 -0.8869 C.3 1 UNL1 -0.4535 18 C -7.1602 -0.1337 -1.8068 C.3 1 UNL1 -0.2427 19 H 1.7102 1.1866 1.4760 H 1 UNL1 0.3150 20 H 4.1610 -1.3387 1.9115 H 1 UNL1 0.3174 21 H 7.2825 2.1571 2.8132 H 1 UNL1 0.3163 22 O -5.6255 -0.5879 1.3862 O.2 1 UNL1 -0.5219 23 O -8.4725 1.6307 0.2321 O.2 1 UNL1 -0.5057 24 C 2.7356 1.4510 -0.9476 C.3 1 UNL1 -0.3490 25 C 0.6873 -2.2627 0.0957 C.3 1 UNL1 -0.2790 26 C 5.2239 -2.1596 -0.2983 C.3 1 UNL1 -0.3521 27 C -0.7533 -1.7356 0.2788 C.3 1 UNL1 -0.2811 28 C 5.7316 1.6747 -0.8570 C.3 1 UNL1 -0.2908 29 C 6.2491 -0.3883 1.1668 C.3 1 UNL1 -0.3084 30 C 6.0054 2.0640 0.5945 C.3 1 UNL1 -0.3381 31 O 1.2309 1.8234 0.9084 O.3 1 UNL1 -0.5589 32 O 3.6365 -2.0864 1.5475 O.3 1 UNL1 -0.5662 33 O 7.0259 1.2363 2.6311 O.3 1 UNL1 -0.5744 34 O -9.7202 0.3787 1.5930 O.3 1 UNL1 -0.5636 35 C -5.6868 -0.4130 0.1877 C.2 1 UNL1 0.5848 36 C -8.7235 0.5482 0.6882 C.2 1 UNL1 0.6169 37 H -10.1659 1.2202 1.8603 H 1 UNL1 0.3595 38 N -6.9069 -0.6633 -0.4632 N.am 1 UNL1 -0.4775 39 H 2.8532 -1.3121 -1.6211 H 1 UNL1 0.1478 40 H 1.6608 -0.6688 1.1495 H 1 UNL1 0.1460 41 H 3.7243 0.5168 0.7236 H 1 UNL1 0.1389 42 H -0.6703 0.3162 1.0623 H 1 UNL1 0.1552 43 H 6.8566 -0.8571 -0.8451 H 1 UNL1 0.1348 44 H 0.6857 2.2416 -0.9303 H 1 UNL1 0.1402 45 H 3.2946 -3.1672 -0.0501 H 1 UNL1 0.1374 46 H 3.1751 2.4303 -0.6693 H 1 UNL1 0.1554 47 H 2.7373 1.4150 -2.0511 H 1 UNL1 0.1464 48 H 0.7915 -2.8355 -0.8373 H 1 UNL1 0.1296 49 H 0.9869 -2.9369 0.9145 H 1 UNL1 0.1488 50 H 5.2895 -2.5820 -1.3193 H 1 UNL1 0.1458 51 H 5.7932 -2.8589 0.3473 H 1 UNL1 0.1581 52 H -1.1322 -1.9755 1.2847 H 1 UNL1 0.1398 53 H -1.4338 -2.2189 -0.4380 H 1 UNL1 0.1333 54 H 6.6872 1.6500 -1.4171 H 1 UNL1 0.1384 55 H 5.1267 2.4571 -1.3515 H 1 UNL1 0.1435 56 H -2.0694 -0.2103 -1.6369 H 1 UNL1 0.1280 57 H 0.0360 -1.1912 -2.3451 H 1 UNL1 0.1516 58 H -0.0901 0.5441 -2.6538 H 1 UNL1 0.1430 59 H 1.4885 -0.2427 -2.6563 H 1 UNL1 0.1437 60 H 5.3549 -0.3895 1.8259 H 1 UNL1 0.1478 61 H 6.9330 -1.1392 1.6094 H 1 UNL1 0.1555 62 H 4.4213 0.7401 -3.0531 H 1 UNL1 0.1454 63 H 5.9892 -0.0590 -2.9317 H 1 UNL1 0.1430 64 H 4.5093 -0.9853 -2.6992 H 1 UNL1 0.1482 65 H 7.9203 0.9994 0.8003 H 1 UNL1 0.1127 66 H 5.0603 2.1616 1.1635 H 1 UNL1 0.1612 67 H 6.4855 3.0576 0.6427 H 1 UNL1 0.1386 68 H -3.1207 -1.0022 0.7049 H 1 UNL1 0.1562 69 H -3.3386 0.7060 1.0231 H 1 UNL1 0.1629 70 H -1.6059 2.3512 0.0206 H 1 UNL1 0.1611 71 H -1.2300 2.0846 -1.6860 H 1 UNL1 0.1350 72 H -2.9074 2.2268 -1.1683 H 1 UNL1 0.1401 73 H -4.6637 0.9527 -1.1258 H 1 UNL1 0.1693 74 H -4.3825 -0.7622 -1.4993 H 1 UNL1 0.1636 75 H -7.8025 -1.2937 1.3540 H 1 UNL1 0.2151 76 H -8.8333 -1.4650 -0.0987 H 1 UNL1 0.1772 77 H -6.3569 -0.4450 -2.4958 H 1 UNL1 0.1477 78 H -8.1044 -0.5406 -2.2079 H 1 UNL1 0.1496 79 H -7.2374 0.9706 -1.8155 H 1 UNL1 0.1572 @BOND 1 62 16 1 2 63 16 1 3 64 16 1 4 59 15 1 5 58 15 1 6 16 5 1 7 77 18 1 8 57 15 1 9 78 18 1 10 15 4 1 11 47 24 1 12 79 18 1 13 18 38 1 14 71 17 1 15 56 10 1 16 39 1 1 17 74 13 1 18 54 28 1 19 55 28 1 20 50 26 1 21 72 17 1 22 73 13 1 23 5 28 1 24 5 3 1 25 5 8 1 26 24 46 1 27 24 7 1 28 24 3 1 29 44 7 1 30 17 10 1 31 17 70 1 32 28 30 1 33 43 8 1 34 48 25 1 35 13 35 1 36 13 12 1 37 4 7 1 38 4 6 1 39 4 2 1 40 10 6 1 41 10 12 1 42 1 3 1 43 1 2 1 44 1 9 1 45 38 35 am 46 38 14 1 47 7 31 1 48 53 27 1 49 3 41 1 50 26 8 1 51 26 9 1 52 26 51 1 53 8 29 1 54 76 14 1 55 45 9 1 56 6 27 1 57 6 42 1 58 2 25 1 59 2 40 1 60 25 27 1 61 25 49 1 62 9 32 1 63 35 22 2 64 12 68 1 65 12 69 1 66 23 36 2 67 27 52 1 68 14 36 1 69 14 75 1 70 30 67 1 71 30 66 1 72 30 11 1 73 36 34 1 74 65 11 1 75 31 19 1 76 29 11 1 77 29 61 1 78 29 60 1 79 11 33 1 80 32 20 1 81 34 37 1 82 33 21 1