@MOLECULE n-[(3alpha,5beta)-24-oxo-3-(sulfooxy)cholan-24-yl]glycine 78 81 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.2099 -2.2894 0.2382 S.O2 1 UNL11 2.5592 2 O -5.7548 -1.6367 -0.1098 O.3 1 UNL11 -0.7412 3 O -7.6071 -2.8581 -1.2558 O.3 1 UNL11 -0.8184 4 O -7.0049 -3.4524 1.0514 O.2 1 UNL11 -0.8838 5 O -8.1181 -1.2385 0.5878 O.2 1 UNL11 -0.8779 6 O 6.8603 -0.6077 1.5288 O.2 1 UNL11 -0.5252 7 O 9.8320 -1.7158 -1.3815 O.3 1 UNL11 -0.5727 8 O 10.7114 -2.6563 0.4378 O.2 1 UNL11 -0.4847 9 N 8.3336 -0.0017 -0.0691 N.am 1 UNL11 -0.5980 10 C 0.8474 1.1001 -0.3417 C.3 1 UNL11 0.0717 11 C -0.0667 0.8738 0.9018 C.3 1 UNL11 -0.1434 12 C -1.3676 1.6704 0.7990 C.3 1 UNL11 -0.1222 13 C -2.1397 1.1438 -0.4388 C.3 1 UNL11 -0.1367 14 C -3.4921 1.8837 -0.6013 C.3 1 UNL11 0.0636 15 C 2.1205 0.3126 0.0983 C.3 1 UNL11 -0.1424 16 C -4.3375 1.7230 0.6948 C.3 1 UNL11 -0.1135 17 C 0.0909 0.5252 -1.5466 C.3 1 UNL11 -0.2975 18 C -1.2695 1.2278 -1.7081 C.3 1 UNL11 -0.2809 19 C 0.8605 1.1594 2.0893 C.3 1 UNL11 -0.2799 20 C -2.2092 1.4887 2.0702 C.3 1 UNL11 -0.2840 21 C 2.2371 0.6389 1.6181 C.3 1 UNL11 -0.2782 22 C -3.5582 2.1990 1.9331 C.3 1 UNL11 -0.2833 23 C -4.3055 1.3172 -1.7930 C.3 1 UNL11 -0.2992 24 C 1.1831 2.5770 -0.5811 C.3 1 UNL11 -0.4592 25 C 3.4252 0.6384 -0.6538 C.3 1 UNL11 -0.0912 26 C -4.8064 0.2743 0.9106 C.3 1 UNL11 -0.3352 27 C -3.2881 3.3846 -0.8806 C.3 1 UNL11 -0.4699 28 C -4.7265 -0.1370 -1.5883 C.3 1 UNL11 -0.3132 29 C -5.5715 -0.2315 -0.3139 C.3 1 UNL11 0.2234 30 C 4.5962 -0.1601 -0.0427 C.3 1 UNL11 -0.2717 31 C 3.3055 0.2986 -2.1445 C.3 1 UNL11 -0.4535 32 C 5.9511 0.4303 -0.4526 C.3 1 UNL11 -0.3574 33 C 7.0401 -0.1325 0.4282 C.2 1 UNL11 0.5923 34 C 9.4441 -0.5859 0.6677 C.3 1 UNL11 -0.1348 35 C 10.0606 -1.7703 -0.0434 C.2 1 UNL11 0.6095 36 H -0.3378 -0.2126 0.9389 H 1 UNL11 0.1385 37 H -1.1425 2.7525 0.6685 H 1 UNL11 0.1409 38 H -2.3668 0.0630 -0.2588 H 1 UNL11 0.1428 39 H 1.9143 -0.7752 -0.0218 H 1 UNL11 0.1359 40 H -5.2454 2.3670 0.5881 H 1 UNL11 0.1321 41 H 0.6772 0.6452 -2.4747 H 1 UNL11 0.1372 42 H -0.0576 -0.5628 -1.4222 H 1 UNL11 0.1386 43 H -1.8082 0.7681 -2.5577 H 1 UNL11 0.1330 44 H -1.1074 2.2853 -1.9859 H 1 UNL11 0.1408 45 H 0.8974 2.2353 2.3205 H 1 UNL11 0.1358 46 H 0.5244 0.6541 3.0063 H 1 UNL11 0.1349 47 H -2.3611 0.4131 2.2776 H 1 UNL11 0.1398 48 H -1.6602 1.8885 2.9434 H 1 UNL11 0.1390 49 H 3.0162 1.3949 1.8024 H 1 UNL11 0.1376 50 H 2.5329 -0.2594 2.1819 H 1 UNL11 0.1377 51 H -4.1638 2.0331 2.8442 H 1 UNL11 0.1369 52 H -3.4011 3.2928 1.8758 H 1 UNL11 0.1385 53 H -3.7190 1.4106 -2.7254 H 1 UNL11 0.1409 54 H -5.2038 1.9460 -1.9509 H 1 UNL11 0.1404 55 H 1.7748 2.9902 0.2429 H 1 UNL11 0.1478 56 H 0.2803 3.1912 -0.6681 H 1 UNL11 0.1462 57 H 1.7535 2.7102 -1.5058 H 1 UNL11 0.1410 58 H 3.6388 1.7279 -0.5456 H 1 UNL11 0.1353 59 H -3.9449 -0.3935 1.1110 H 1 UNL11 0.1652 60 H -5.4428 0.2146 1.8135 H 1 UNL11 0.1511 61 H -4.2425 3.9204 -0.9117 H 1 UNL11 0.1437 62 H -2.7878 3.5492 -1.8402 H 1 UNL11 0.1453 63 H -2.6734 3.8593 -0.1083 H 1 UNL11 0.1512 64 H -5.2968 -0.5083 -2.4596 H 1 UNL11 0.1484 65 H -3.8445 -0.8024 -1.5097 H 1 UNL11 0.1608 66 H -6.5514 0.2830 -0.4330 H 1 UNL11 0.1349 67 H 4.5272 -0.1702 1.0659 H 1 UNL11 0.1686 68 H 4.5340 -1.2231 -0.3407 H 1 UNL11 0.1482 69 H 4.2611 0.4203 -2.6638 H 1 UNL11 0.1386 70 H 2.5828 0.9516 -2.6467 H 1 UNL11 0.1436 71 H 2.9767 -0.7358 -2.2938 H 1 UNL11 0.1462 72 H 6.1458 0.2342 -1.5242 H 1 UNL11 0.1597 73 H 5.9374 1.5359 -0.3407 H 1 UNL11 0.1714 74 H -7.4513 -3.8039 -1.4038 H 1 UNL11 0.3898 75 H 8.5160 0.2517 -1.0279 H 1 UNL11 0.3202 76 H 9.1065 -0.9139 1.6928 H 1 UNL11 0.2150 77 H 10.2378 0.1863 0.8337 H 1 UNL11 0.1743 78 H 10.2142 -2.4807 -1.8792 H 1 UNL11 0.3617 @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 1 5 2 5 2 29 1 6 3 74 1 7 6 33 2 8 7 35 1 9 7 78 1 10 8 35 2 11 9 33 am 12 9 34 1 13 9 75 1 14 10 11 1 15 10 17 1 16 10 24 1 17 11 12 1 18 11 19 1 19 11 36 1 20 12 13 1 21 12 20 1 22 12 37 1 23 13 14 1 24 13 18 1 25 13 38 1 26 14 16 1 27 14 23 1 28 14 27 1 29 15 10 1 30 15 21 1 31 15 25 1 32 15 39 1 33 16 22 1 34 16 26 1 35 16 40 1 36 17 18 1 37 17 41 1 38 17 42 1 39 18 43 1 40 18 44 1 41 19 21 1 42 19 45 1 43 19 46 1 44 20 22 1 45 20 47 1 46 20 48 1 47 21 49 1 48 21 50 1 49 22 51 1 50 22 52 1 51 23 28 1 52 23 53 1 53 23 54 1 54 24 55 1 55 24 56 1 56 24 57 1 57 25 30 1 58 25 31 1 59 25 58 1 60 26 29 1 61 26 59 1 62 26 60 1 63 27 61 1 64 27 62 1 65 27 63 1 66 28 29 1 67 28 64 1 68 28 65 1 69 29 66 1 70 30 32 1 71 30 67 1 72 30 68 1 73 31 69 1 74 31 70 1 75 31 71 1 76 32 33 1 77 32 72 1 78 32 73 1 79 34 35 1 80 34 76 1 81 34 77 1