@MOLECULE n-[(3alpha,5beta,7alpha)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine 79 82 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -6.0291 -4.3584 -0.5399 C.2 1 UNL1 0.6012 2 O -5.9075 -5.5131 -0.2424 O.2 1 UNL1 -0.4247 3 C -5.9202 -3.2057 0.4423 C.3 1 UNL1 -0.1987 4 O -6.2699 -4.0409 -1.8380 O.3 1 UNL1 -0.5301 5 N -5.5175 -1.9803 -0.2463 N.am 1 UNL1 -0.6308 6 C -1.9029 1.9526 0.1664 C.3 1 UNL1 0.0721 7 C -0.6705 2.1390 -0.7705 C.3 1 UNL1 -0.1226 8 C 0.6452 0.3947 0.4638 C.3 1 UNL1 -0.1323 9 C 0.6523 1.8469 -0.0654 C.3 1 UNL1 -0.1889 10 C 1.9087 0.1273 1.3436 C.3 1 UNL1 0.0566 11 C -3.0390 2.4620 -0.7733 C.3 1 UNL1 -0.1414 12 C -1.9447 0.4510 0.4937 C.3 1 UNL1 -0.3010 13 C -0.6536 0.0394 1.2223 C.3 1 UNL1 -0.2743 14 C -0.8671 3.5415 -1.3616 C.3 1 UNL1 -0.2792 15 C -2.3990 3.6680 -1.5217 C.3 1 UNL1 -0.2819 16 C 1.8191 2.0467 -1.0612 C.3 1 UNL1 0.1403 17 C 3.1218 0.9531 0.8188 C.3 1 UNL1 -0.1010 18 C 3.0592 1.2265 -0.6867 C.3 1 UNL1 -0.3494 19 C -4.4399 2.7964 -0.2185 C.3 1 UNL1 -0.0866 20 C -1.8078 2.7791 1.4476 C.3 1 UNL1 -0.4529 21 C 1.6878 0.5645 2.8059 C.3 1 UNL1 -0.4707 22 C 2.1990 -1.3960 1.3457 C.3 1 UNL1 -0.2956 23 C 4.4607 0.2943 1.1906 C.3 1 UNL1 -0.3393 24 C -5.0707 1.5963 0.5146 C.3 1 UNL1 -0.2734 25 C -4.5248 4.0232 0.6961 C.3 1 UNL1 -0.4513 26 C -5.3776 0.4484 -0.4511 C.3 1 UNL1 -0.3630 27 C 3.2636 -1.8014 0.3287 C.3 1 UNL1 -0.3011 28 C -5.8957 -0.7470 0.3066 C.2 1 UNL1 0.5924 29 C 4.5989 -1.1613 0.7276 C.3 1 UNL1 0.2183 30 O 1.4346 1.7090 -2.3787 O.3 1 UNL1 -0.5593 31 O -6.6349 -0.7099 1.2620 O.2 1 UNL1 -0.5002 32 O 5.3676 -1.1879 -0.4798 O.3 1 UNL1 -0.7304 33 S 6.9878 -1.4104 -0.4414 S.O2 1 UNL1 2.5539 34 O 7.4491 -1.7094 -1.7647 O.2 1 UNL1 -0.8748 35 O 7.3071 -2.2099 0.7026 O.2 1 UNL1 -0.8763 36 O 7.4599 0.1428 -0.1433 O.3 1 UNL1 -0.8319 37 H -5.2116 -3.4734 1.2627 H 1 UNL1 0.1755 38 H -6.9116 -3.0535 0.9495 H 1 UNL1 0.2057 39 H -6.5254 -3.0977 -1.9832 H 1 UNL1 0.3524 40 H -4.6908 -2.0489 -0.8245 H 1 UNL1 0.3114 41 H -0.7708 1.4057 -1.6135 H 1 UNL1 0.1419 42 H 0.7029 -0.2825 -0.4239 H 1 UNL1 0.1316 43 H 0.7929 2.5501 0.7858 H 1 UNL1 0.1484 44 H -3.1989 1.6553 -1.5348 H 1 UNL1 0.1239 45 H -2.0621 -0.1406 -0.4300 H 1 UNL1 0.1287 46 H -2.8155 0.2108 1.1299 H 1 UNL1 0.1372 47 H -0.6611 0.5185 2.2196 H 1 UNL1 0.1475 48 H -0.6739 -1.0513 1.4103 H 1 UNL1 0.1320 49 H -0.3406 3.6474 -2.3248 H 1 UNL1 0.1522 50 H -0.4658 4.3198 -0.6965 H 1 UNL1 0.1341 51 H -2.7522 4.6308 -1.1233 H 1 UNL1 0.1368 52 H -2.6878 3.6531 -2.5834 H 1 UNL1 0.1319 53 H 2.0522 3.1307 -1.1698 H 1 UNL1 0.1408 54 H 3.0939 1.9525 1.3280 H 1 UNL1 0.1328 55 H 3.9739 1.7547 -1.0173 H 1 UNL1 0.1543 56 H 3.0747 0.2767 -1.2584 H 1 UNL1 0.1642 57 H -5.0751 3.0238 -1.1175 H 1 UNL1 0.1311 58 H -2.6311 2.5431 2.1304 H 1 UNL1 0.1440 59 H -1.8430 3.8518 1.2263 H 1 UNL1 0.1503 60 H -0.8747 2.5933 1.9904 H 1 UNL1 0.1432 61 H 1.2928 1.5848 2.8643 H 1 UNL1 0.1480 62 H 2.6258 0.5424 3.3740 H 1 UNL1 0.1455 63 H 0.9879 -0.0960 3.3289 H 1 UNL1 0.1483 64 H 1.2664 -1.9595 1.1568 H 1 UNL1 0.1401 65 H 2.5243 -1.7172 2.3552 H 1 UNL1 0.1430 66 H 4.5954 0.3384 2.2894 H 1 UNL1 0.1446 67 H 5.2932 0.9026 0.7760 H 1 UNL1 0.1717 68 H -6.0066 1.9065 1.0250 H 1 UNL1 0.1607 69 H -4.4045 1.2585 1.3315 H 1 UNL1 0.1513 70 H -4.1828 3.8083 1.7134 H 1 UNL1 0.1495 71 H -5.5587 4.3797 0.7715 H 1 UNL1 0.1424 72 H -3.9240 4.8580 0.3190 H 1 UNL1 0.1463 73 H -4.4781 0.2055 -1.0524 H 1 UNL1 0.1622 74 H -6.1516 0.7667 -1.1835 H 1 UNL1 0.1773 75 H 2.9797 -1.4850 -0.6954 H 1 UNL1 0.1624 76 H 3.3597 -2.9017 0.2723 H 1 UNL1 0.1466 77 H 5.1119 -1.7790 1.5046 H 1 UNL1 0.1343 78 H 1.2331 0.7579 -2.4570 H 1 UNL1 0.3101 79 H 7.9230 0.5958 -0.8625 H 1 UNL1 0.3923 @BOND 1 52 15 1 2 78 30 1 3 30 16 1 4 49 14 1 5 39 4 1 6 4 1 1 7 34 33 2 8 41 7 1 9 44 11 1 10 15 14 1 11 15 51 1 12 15 11 1 13 14 7 1 14 14 50 1 15 56 18 1 16 74 26 1 17 53 16 1 18 57 19 1 19 16 18 1 20 16 9 1 21 73 26 1 22 55 18 1 23 79 36 1 24 40 5 1 25 11 19 1 26 11 6 1 27 7 9 1 28 7 6 1 29 75 27 1 30 18 17 1 31 1 2 2 32 1 3 1 33 32 33 1 34 32 29 1 35 26 28 1 36 26 24 1 37 33 36 1 38 33 35 2 39 45 12 1 40 42 8 1 41 5 28 am 42 5 3 1 43 19 24 1 44 19 25 1 45 9 8 1 46 9 43 1 47 6 12 1 48 6 20 1 49 76 27 1 50 28 31 2 51 72 25 1 52 27 29 1 53 27 22 1 54 3 38 1 55 3 37 1 56 8 13 1 57 8 10 1 58 12 46 1 59 12 13 1 60 24 68 1 61 24 69 1 62 25 71 1 63 25 70 1 64 29 23 1 65 29 77 1 66 67 23 1 67 17 23 1 68 17 54 1 69 17 10 1 70 64 22 1 71 23 66 1 72 13 48 1 73 13 47 1 74 59 20 1 75 10 22 1 76 10 21 1 77 22 65 1 78 20 60 1 79 20 58 1 80 21 61 1 81 21 63 1 82 21 62 1