@MOLECULE (3alpha,5beta)-24-[(carboxymethyl)amino]-24-oxocholan-3-yl sulfate 77 80 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -7.1251 -2.3838 0.1017 S.3 1 UNL1 2.3903 2 O -5.9094 -1.4294 0.6389 O.3 1 UNL1 -0.7375 3 O -8.3166 -1.5925 0.0116 O.2 1 UNL1 -0.8656 4 O -7.2606 -3.3583 1.4158 O.3 1 UNL1 -0.3102 5 O -6.6586 -3.1993 -0.9784 O.2 1 UNL1 -0.8472 6 O 6.8717 -0.2886 1.4857 O.2 1 UNL1 -0.5250 7 O 9.7004 -2.0779 -1.0811 O.3 1 UNL1 -0.5707 8 O 10.7345 -2.4466 0.8593 O.2 1 UNL1 -0.4864 9 N 8.2984 -0.0231 -0.2422 N.am 1 UNL1 -0.5960 10 C 0.7969 1.0234 -0.4551 C.3 1 UNL1 0.0714 11 C -0.0680 1.0618 0.8423 C.3 1 UNL1 -0.1435 12 C -1.3681 1.8361 0.6279 C.3 1 UNL1 -0.1221 13 C -2.1925 1.0808 -0.4471 C.3 1 UNL1 -0.1359 14 C -3.5380 1.8049 -0.7101 C.3 1 UNL1 0.0639 15 C 2.0887 0.3372 0.0880 C.3 1 UNL1 -0.1422 16 C -4.3374 1.9267 0.6194 C.3 1 UNL1 -0.1190 17 C -0.0065 0.2155 -1.4832 C.3 1 UNL1 -0.2970 18 C -1.3732 0.8779 -1.7372 C.3 1 UNL1 -0.2809 19 C 0.9026 1.5739 1.9132 C.3 1 UNL1 -0.2804 20 C -2.1611 1.9273 1.9397 C.3 1 UNL1 -0.2833 21 C 2.2641 0.9707 1.5011 C.3 1 UNL1 -0.2783 22 C -3.5064 2.6212 1.7117 C.3 1 UNL1 -0.2835 23 C -4.4080 1.0346 -1.7354 C.3 1 UNL1 -0.2937 24 C 1.1200 2.4174 -1.0056 C.3 1 UNL1 -0.4593 25 C 3.3633 0.4919 -0.7647 C.3 1 UNL1 -0.0914 26 C -4.8201 0.5602 1.1322 C.3 1 UNL1 -0.3191 27 C -3.3169 3.2140 -1.2912 C.3 1 UNL1 -0.4700 28 C -4.8583 -0.3358 -1.2303 C.3 1 UNL1 -0.3363 29 C -5.6566 -0.1465 0.0611 C.3 1 UNL1 0.2183 30 C 4.5543 -0.1713 -0.0416 C.3 1 UNL1 -0.2719 31 C 3.1868 -0.1482 -2.1468 C.3 1 UNL1 -0.4535 32 C 5.8957 0.2447 -0.6579 C.3 1 UNL1 -0.3574 33 C 7.0170 -0.0728 0.3017 C.2 1 UNL1 0.5920 34 C 9.4344 -0.4052 0.5829 C.3 1 UNL1 -0.1357 35 C 10.0278 -1.7412 0.1934 C.2 1 UNL1 0.6089 36 H -0.3400 0.0082 1.1083 H 1 UNL1 0.1383 37 H -1.1421 2.8665 0.2726 H 1 UNL1 0.1413 38 H -2.4288 0.0663 -0.0391 H 1 UNL1 0.1421 39 H 1.8807 -0.7509 0.2035 H 1 UNL1 0.1360 40 H -5.2380 2.5575 0.4160 H 1 UNL1 0.1312 41 H 0.5434 0.1331 -2.4372 H 1 UNL1 0.1378 42 H -0.1492 -0.8211 -1.1271 H 1 UNL1 0.1391 43 H -1.9477 0.2484 -2.4429 H 1 UNL1 0.1346 44 H -1.2225 1.8470 -2.2468 H 1 UNL1 0.1405 45 H 0.9405 2.6743 1.9283 H 1 UNL1 0.1358 46 H 0.6048 1.2579 2.9235 H 1 UNL1 0.1344 47 H -2.3163 0.9178 2.3629 H 1 UNL1 0.1383 48 H -1.5742 2.4830 2.6954 H 1 UNL1 0.1398 49 H 3.0415 1.7508 1.4914 H 1 UNL1 0.1378 50 H 2.5931 0.2098 2.2257 H 1 UNL1 0.1376 51 H -3.3389 3.6792 1.4333 H 1 UNL1 0.1403 52 H -4.0791 2.6493 2.6578 H 1 UNL1 0.1355 53 H -3.8541 0.9196 -2.6856 H 1 UNL1 0.1432 54 H -5.2964 1.6460 -1.9894 H 1 UNL1 0.1402 55 H 1.7164 2.9985 -0.2937 H 1 UNL1 0.1479 56 H 1.6820 2.3532 -1.9427 H 1 UNL1 0.1415 57 H 0.2127 2.9948 -1.2129 H 1 UNL1 0.1460 58 H 3.5818 1.5783 -0.8928 H 1 UNL1 0.1350 59 H -3.9633 -0.0816 1.4187 H 1 UNL1 0.1649 60 H -5.4134 0.6830 2.0572 H 1 UNL1 0.1498 61 H -4.2618 3.7563 -1.3992 H 1 UNL1 0.1435 62 H -2.8483 3.1702 -2.2798 H 1 UNL1 0.1461 63 H -2.6660 3.8189 -0.6508 H 1 UNL1 0.1513 64 H -5.4543 -0.8525 -2.0067 H 1 UNL1 0.1550 65 H -3.9876 -0.9969 -1.0473 H 1 UNL1 0.1651 66 H -6.6260 0.3747 -0.1096 H 1 UNL1 0.1297 67 H 4.4496 -1.2720 -0.0582 H 1 UNL1 0.1485 68 H 4.5525 0.0992 1.0361 H 1 UNL1 0.1686 69 H 4.1210 -0.1399 -2.7167 H 1 UNL1 0.1387 70 H 2.4428 0.3906 -2.7445 H 1 UNL1 0.1437 71 H 2.8566 -1.1896 -2.0669 H 1 UNL1 0.1466 72 H 6.0419 -0.2581 -1.6333 H 1 UNL1 0.1609 73 H 5.8997 1.3352 -0.8703 H 1 UNL1 0.1711 74 H 8.4542 -0.0073 -1.2381 H 1 UNL1 0.3187 75 H 10.2328 0.3767 0.5140 H 1 UNL1 0.1747 76 H 9.1327 -0.4492 1.6693 H 1 UNL1 0.2151 77 H 10.0631 -2.9543 -1.3637 H 1 UNL1 0.3615 @BOND 1 70 31 1 2 69 31 1 3 53 23 1 4 43 18 1 5 41 17 1 6 62 27 1 7 44 18 1 8 31 71 1 9 31 25 1 10 64 28 1 11 54 23 1 12 56 24 1 13 18 17 1 14 18 13 1 15 23 28 1 16 23 14 1 17 72 32 1 18 17 42 1 19 17 10 1 20 61 27 1 21 77 7 1 22 27 14 1 23 27 63 1 24 74 9 1 25 28 65 1 26 28 29 1 27 57 24 1 28 7 35 1 29 24 10 1 30 24 55 1 31 5 1 2 32 58 25 1 33 73 32 1 34 25 30 1 35 25 15 1 36 14 13 1 37 14 16 1 38 32 30 1 39 32 33 1 40 10 15 1 41 10 11 1 42 13 38 1 43 13 12 1 44 9 33 am 45 9 34 1 46 66 29 1 47 67 30 1 48 30 68 1 49 3 1 2 50 29 2 1 51 29 26 1 52 15 39 1 53 15 21 1 54 1 2 1 55 1 4 1 56 35 34 1 57 35 8 2 58 37 12 1 59 33 6 2 60 40 16 1 61 75 34 1 62 34 76 1 63 16 26 1 64 16 22 1 65 12 11 1 66 12 20 1 67 11 36 1 68 11 19 1 69 26 59 1 70 26 60 1 71 51 22 1 72 49 21 1 73 21 19 1 74 21 50 1 75 22 20 1 76 22 52 1 77 19 45 1 78 19 46 1 79 20 47 1 80 20 48 1