@MOLECULE 3-{[(3alpha,5beta,7alpha,8xi,9xi,14xi)-3,7-dihydroxy-24-oxocholan-24-yl]amino}-2-fluoropropanoic acid 78 81 0 0 0 SMALL USER_CHARGES @ATOM 1 F 5.5943 -0.7716 -1.2285 F 1 UNL11 -0.1502 2 O -4.8062 1.1936 1.1683 O.3 1 UNL11 -0.5711 3 O -5.4766 -3.4558 2.1558 O.3 1 UNL11 -0.5704 4 O 3.0329 -1.0966 1.0813 O.2 1 UNL11 -0.5168 5 O 7.6635 -2.0810 -1.7219 O.3 1 UNL11 -0.5096 6 O 8.3022 -2.1735 0.4192 O.2 1 UNL11 -0.4951 7 N 4.8821 0.1472 1.4670 N.am 1 UNL11 -0.6121 8 C -2.1281 1.8495 0.2368 C.3 1 UNL11 -0.1459 9 C -0.6533 1.6341 -0.2352 C.3 1 UNL11 0.0834 10 C -3.1051 1.0207 -0.5947 C.3 1 UNL11 -0.1935 11 C -2.7779 -0.4734 -0.3556 C.3 1 UNL11 -0.1176 12 C -3.7311 -1.3809 -1.1752 C.3 1 UNL11 0.0639 13 C 0.0764 2.6824 0.6600 C.3 1 UNL11 -0.1402 14 C -5.2055 -1.0939 -0.7737 C.3 1 UNL11 -0.0971 15 C -0.3232 0.1677 0.0778 C.3 1 UNL11 -0.3009 16 C -1.2950 -0.7728 -0.6549 C.3 1 UNL11 -0.2769 17 C -4.5630 1.3377 -0.2222 C.3 1 UNL11 0.1529 18 C -2.2872 3.3746 0.2452 C.3 1 UNL11 -0.2873 19 C -0.9105 3.8846 0.7285 C.3 1 UNL11 -0.2820 20 C -5.5576 0.3970 -0.9115 C.3 1 UNL11 -0.3132 21 C -3.4348 -2.8819 -0.9264 C.3 1 UNL11 -0.2902 22 C -0.4594 1.9185 -1.7247 C.3 1 UNL11 -0.4551 23 C 1.5159 3.1323 0.3343 C.3 1 UNL11 -0.0845 24 C -5.5261 -1.5653 0.6531 C.3 1 UNL11 -0.3527 25 C -3.5741 -1.1462 -2.6907 C.3 1 UNL11 -0.4691 26 C -3.7204 -3.3172 0.5102 C.3 1 UNL11 -0.3299 27 C -5.1961 -3.0482 0.8316 C.3 1 UNL11 0.1665 28 C 2.4891 1.9415 0.2353 C.3 1 UNL11 -0.2771 29 C 1.6823 3.9863 -0.9301 C.3 1 UNL11 -0.4535 30 C 2.6765 1.2268 1.5777 C.3 1 UNL11 -0.3695 31 C 3.5069 -0.0139 1.3454 C.2 1 UNL11 0.5984 32 C 5.7739 -0.9537 1.1310 C.3 1 UNL11 -0.0955 33 C 6.4869 -0.6852 -0.2193 C.3 1 UNL11 -0.0241 34 C 7.5747 -1.7252 -0.4267 C.2 1 UNL11 0.5868 35 H -4.1507 1.6927 1.6899 H 1 UNL11 0.3121 36 H -5.0570 -2.8620 2.8048 H 1 UNL11 0.3130 37 H 8.3577 -2.7710 -1.8965 H 1 UNL11 0.3554 38 H 5.2970 1.0452 1.6346 H 1 UNL11 0.3068 39 H -2.1973 1.4931 1.2979 H 1 UNL11 0.1351 40 H -2.9759 1.2602 -1.6765 H 1 UNL11 0.1496 41 H -2.9599 -0.6862 0.7281 H 1 UNL11 0.1483 42 H 0.1248 2.2345 1.6866 H 1 UNL11 0.1297 43 H -5.8619 -1.6665 -1.4763 H 1 UNL11 0.1288 44 H -0.3742 -0.0181 1.1662 H 1 UNL11 0.1378 45 H 0.7153 -0.0818 -0.2132 H 1 UNL11 0.1532 46 H -1.1077 -0.7186 -1.7428 H 1 UNL11 0.1390 47 H -1.0625 -1.8154 -0.3599 H 1 UNL11 0.1434 48 H -4.7994 2.3996 -0.4737 H 1 UNL11 0.1073 49 H -3.1015 3.7109 0.9023 H 1 UNL11 0.1313 50 H -2.5216 3.7573 -0.7611 H 1 UNL11 0.1395 51 H -0.5725 4.7261 0.1050 H 1 UNL11 0.1368 52 H -0.9683 4.2727 1.7564 H 1 UNL11 0.1298 53 H -6.5659 0.5749 -0.4830 H 1 UNL11 0.1573 54 H -5.6270 0.6677 -1.9814 H 1 UNL11 0.1389 55 H -2.3845 -3.1079 -1.1875 H 1 UNL11 0.1422 56 H -4.0451 -3.4906 -1.6220 H 1 UNL11 0.1377 57 H -0.6568 2.9697 -1.9594 H 1 UNL11 0.1446 58 H -1.1290 1.3156 -2.3489 H 1 UNL11 0.1470 59 H 0.5628 1.6827 -2.0399 H 1 UNL11 0.1453 60 H 1.8356 3.7708 1.2010 H 1 UNL11 0.1275 61 H -6.5925 -1.3856 0.8840 H 1 UNL11 0.1505 62 H -4.9688 -0.9551 1.3924 H 1 UNL11 0.1727 63 H -3.7513 -0.1017 -2.9623 H 1 UNL11 0.1434 64 H -4.2815 -1.7550 -3.2631 H 1 UNL11 0.1429 65 H -2.5670 -1.4070 -3.0328 H 1 UNL11 0.1460 66 H -3.0655 -2.7849 1.2232 H 1 UNL11 0.1461 67 H -3.4964 -4.3915 0.6460 H 1 UNL11 0.1489 68 H -5.8736 -3.7040 0.2412 H 1 UNL11 0.1346 69 H 3.4686 2.2955 -0.1402 H 1 UNL11 0.1386 70 H 2.1221 1.2248 -0.5296 H 1 UNL11 0.1637 71 H 1.6961 3.3802 -1.8422 H 1 UNL11 0.1517 72 H 2.6228 4.5476 -0.8995 H 1 UNL11 0.1380 73 H 0.8733 4.7166 -1.0416 H 1 UNL11 0.1463 74 H 1.6912 0.9170 1.9927 H 1 UNL11 0.1834 75 H 3.1193 1.9016 2.3307 H 1 UNL11 0.1563 76 H 5.1940 -1.9138 1.0858 H 1 UNL11 0.1975 77 H 6.5364 -1.0871 1.9362 H 1 UNL11 0.1664 78 H 6.9543 0.3398 -0.2373 H 1 UNL11 0.1645 @BOND 1 64 25 1 2 65 25 1 3 63 25 1 4 25 12 1 5 58 22 1 6 59 22 1 7 54 20 1 8 57 22 1 9 37 5 1 10 71 29 1 11 46 16 1 12 22 9 1 13 5 34 1 14 40 10 1 15 56 21 1 16 43 14 1 17 1 33 1 18 55 21 1 19 12 21 1 20 12 14 1 21 12 11 1 22 73 29 1 23 29 72 1 24 29 23 1 25 21 26 1 26 20 14 1 27 20 53 1 28 20 17 1 29 14 24 1 30 50 18 1 31 16 47 1 32 16 11 1 33 16 15 1 34 10 11 1 35 10 17 1 36 10 8 1 37 70 28 1 38 48 17 1 39 34 33 1 40 34 6 2 41 11 41 1 42 78 33 1 43 9 15 1 44 9 8 1 45 9 13 1 46 17 2 1 47 33 32 1 48 45 15 1 49 69 28 1 50 15 44 1 51 51 19 1 52 28 23 1 53 28 30 1 54 8 18 1 55 8 39 1 56 68 27 1 57 18 19 1 58 18 49 1 59 23 13 1 60 23 60 1 61 26 67 1 62 26 27 1 63 26 66 1 64 24 27 1 65 24 61 1 66 24 62 1 67 13 19 1 68 13 42 1 69 19 52 1 70 27 3 1 71 4 31 2 72 76 32 1 73 32 7 1 74 32 77 1 75 2 35 1 76 31 7 am 77 31 30 1 78 7 38 1 79 30 74 1 80 30 75 1 81 3 36 1