@MOLECULE 2-({(3alpha,5beta,7alpha,8xi,9xi,12alpha,14xi)-7-[(4-azidobenzoyl)amino]-3,12-dihydroxy-24-oxocholan-24-yl}amino)ethanesulfonic acid 46 50 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 7.5816 -1.0196 -1.8271 S.3 1 UNL1 2.3181 2 O -0.4083 4.6488 0.9849 O.2 1 UNL1 -0.1729 3 O -5.5030 2.0352 -5.0585 O.2 1 UNL1 -0.3127 4 O -5.6205 -2.3001 0.7703 O.2 1 UNL1 -0.3937 5 O 6.1600 2.8757 2.2461 O.2 1 UNL1 -0.3638 6 O 6.5550 -1.5996 -2.6488 O.3 1 UNL1 -0.8547 7 O 7.8795 -2.1274 -0.6318 O.3 1 UNL1 -0.3501 8 O 8.8807 -0.6537 -2.3194 O.3 1 UNL1 -0.8462 9 N -3.8342 -0.9236 1.0463 N.am 1 UNL1 -0.4263 10 N 5.9003 2.2790 0.0693 N.am 1 UNL1 -0.3533 11 N -0.9192 -6.8729 0.8051 N.2 1 UNL1 -0.3628 12 N 0.3333 -6.8565 0.6659 N.2 1 UNL1 0.4184 13 N 1.4340 -7.0956 0.5561 N.2 1 UNL1 -0.1022 14 C -2.8900 1.2235 0.6250 C.3 1 UNL1 0.0128 15 C -1.7007 1.1536 1.2750 C.3 1 UNL1 -0.0397 16 C -0.9780 2.4252 1.8049 C.3 1 UNL1 -0.3156 17 C -3.4402 2.5342 0.2977 C.3 1 UNL1 0.0180 18 C -4.7924 2.8203 -0.1707 C.2 1 UNL1 -0.5242 19 C 0.5321 2.0945 1.6909 C.3 1 UNL1 0.1282 20 C -1.3432 3.6372 1.0282 C.2 1 UNL1 0.0141 21 C -3.9720 0.0280 -2.4328 C.1 1 UNL1 0.0084 22 C -2.5430 3.5662 0.4364 C.2 1 UNL1 0.0109 23 C -3.5003 -0.0579 0.1506 C.2 1 UNL1 0.2950 24 C -0.6735 0.1631 1.4291 C.3 1 UNL1 0.0888 25 C 0.5082 0.6699 1.6557 C.3 1 UNL1 -0.0583 26 C -3.6366 -0.1584 -1.2369 C.1 1 UNL1 -0.1024 27 C -5.0490 2.7276 -1.5394 C.1 1 UNL1 0.1080 28 C -1.3180 2.6777 3.2370 C.3 1 UNL1 0.2842 29 C 1.3912 3.1068 1.4665 C.2 1 UNL1 -0.2705 30 C -4.4760 0.5303 -3.5088 C.3 1 UNL1 -0.0420 31 C -5.7464 3.1635 0.7054 C.2 1 UNL1 0.5728 32 C -5.1986 2.4766 -2.7220 C.1 1 UNL1 -0.2485 33 C -5.1257 1.7433 -3.9580 C.2 1 UNL1 0.5065 34 C 2.7764 2.9517 1.4050 C.1 1 UNL1 0.1351 35 C 0.8403 4.4771 1.1970 C.2 1 UNL1 0.3635 36 C -4.4232 -2.1941 0.8428 C.2 1 UNL1 0.5922 37 C 3.9817 2.8030 1.3653 C.1 1 UNL1 -0.2225 38 C -3.4921 -3.3292 0.8600 C.ar 1 UNL1 -0.1375 39 C 5.3924 2.6493 1.3474 C.2 1 UNL1 0.6352 40 C -3.8508 -4.6729 0.9446 C.ar 1 UNL1 0.0774 41 C -2.1039 -3.3296 0.7612 C.ar 1 UNL1 0.0798 42 C -3.0616 -5.7101 0.9280 C.ar 1 UNL1 -0.0730 43 C -1.3045 -4.3563 0.7406 C.ar 1 UNL1 -0.1616 44 C 6.4083 1.2321 -0.3850 C.1 1 UNL1 0.2938 45 C -1.6646 -5.7066 0.8185 C.ar 1 UNL1 0.2320 46 C 6.9166 0.2516 -0.9792 C.1 1 UNL1 -0.4587 @BOND 1 3 33 2 2 33 30 1 3 33 32 1 4 30 21 1 5 32 27 3 6 6 1 1 7 21 26 3 8 8 1 1 9 1 46 1 10 1 7 1 11 27 18 1 12 26 23 1 13 46 44 3 14 44 10 1 15 18 17 1 16 18 31 2 17 10 39 am 18 23 14 1 19 23 9 2 20 17 22 1 21 17 14 1 22 22 20 2 23 13 12 2 24 14 15 1 25 12 11 2 26 43 41 ar 27 43 45 ar 28 41 38 ar 29 4 36 2 30 11 45 1 31 45 42 ar 32 36 38 1 33 36 9 1 34 38 40 ar 35 42 40 ar 36 2 20 1 37 2 35 1 38 20 16 1 39 35 29 2 40 15 24 1 41 15 16 1 42 39 37 1 43 39 5 2 44 37 34 3 45 34 29 1 46 24 25 1 47 29 19 1 48 25 19 1 49 19 16 1 50 16 28 1