@MOLECULE n-[(3beta)-3-hydroxy-24-oxochol-5-en-24-yl]glycine 72 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.5838 2.5205 1.4204 O.3 1 UNL1111111111 -0.5622 2 O 6.2300 -1.1816 -0.4871 O.2 1 UNL1111111111 -0.5248 3 O 6.2177 2.8946 0.5852 O.3 1 UNL1111111111 -0.5704 4 O 8.2499 2.8267 -0.3277 O.2 1 UNL1111111111 -0.4877 5 N 6.1021 0.3434 1.1739 N.am 1 UNL1111111111 -0.5968 6 C -0.3305 -1.2910 -0.2788 C.3 1 UNL1111111111 0.0706 7 C -0.8166 0.0921 -0.8070 C.3 1 UNL1111111111 -0.1440 8 C -2.3283 0.1241 -1.0264 C.3 1 UNL1111111111 -0.1157 9 C -3.0221 -0.1426 0.3310 C.3 1 UNL1111111111 -0.1353 10 C 1.2125 -1.0620 -0.2920 C.3 1 UNL1111111111 -0.1420 11 C -0.9590 -1.4662 1.1101 C.3 1 UNL1111111111 -0.2981 12 C -4.5726 -0.1813 0.1544 C.3 1 UNL1111111111 0.0605 13 C 0.0903 0.3614 -2.0141 C.3 1 UNL1111111111 -0.2816 14 C -2.4934 -1.4226 1.0074 C.3 1 UNL1111111111 -0.2768 15 C 1.4452 -0.2644 -1.6095 C.3 1 UNL1111111111 -0.2760 16 C -2.7470 1.5097 -1.5469 C.3 1 UNL1111111111 -0.2859 17 C 2.0989 -2.3170 -0.2236 C.3 1 UNL1111111111 -0.0935 18 C -0.7152 -2.4577 -1.1937 C.3 1 UNL1111111111 -0.4575 19 C -5.0330 0.9990 -0.6706 C.2 1 UNL1111111111 -0.0219 20 C -5.1950 -0.1157 1.5722 C.3 1 UNL1111111111 -0.2830 21 C -4.2142 1.7340 -1.4319 C.2 1 UNL1111111111 -0.2010 22 C -5.0317 -1.4598 -0.5678 C.3 1 UNL1111111111 -0.4516 23 C -6.5029 1.2978 -0.6624 C.3 1 UNL1111111111 -0.3512 24 C -6.7069 0.1105 1.5614 C.3 1 UNL1111111111 -0.3293 25 C 3.5896 -1.9612 -0.4008 C.3 1 UNL1111111111 -0.2650 26 C -7.0659 1.3698 0.7640 C.3 1 UNL1111111111 0.1763 27 C 1.8983 -3.0794 1.0916 C.3 1 UNL1111111111 -0.4529 28 C 4.1226 -1.0121 0.6773 C.3 1 UNL1111111111 -0.3564 29 C 5.5517 -0.6471 0.3626 C.2 1 UNL1111111111 0.5914 30 C 7.4228 0.8666 0.8609 C.3 1 UNL1111111111 -0.1346 31 C 7.3847 2.2662 0.2873 C.2 1 UNL1111111111 0.6082 32 H -0.5755 0.8596 -0.0262 H 1 UNL1111111111 0.1364 33 H -2.6324 -0.6503 -1.7642 H 1 UNL1111111111 0.1430 34 H -2.7815 0.7207 1.0001 H 1 UNL1111111111 0.1371 35 H 1.4622 -0.4090 0.5752 H 1 UNL1111111111 0.1287 36 H -0.6016 -0.6768 1.7955 H 1 UNL1111111111 0.1356 37 H -0.6486 -2.4234 1.5645 H 1 UNL1111111111 0.1373 38 H -0.3090 -0.1056 -2.9281 H 1 UNL1111111111 0.1384 39 H 0.1834 1.4356 -2.2282 H 1 UNL1111111111 0.1334 40 H -2.9238 -1.5094 2.0227 H 1 UNL1111111111 0.1332 41 H -2.8405 -2.3152 0.4537 H 1 UNL1111111111 0.1433 42 H 1.8153 -0.9235 -2.4103 H 1 UNL1111111111 0.1383 43 H 2.2126 0.5094 -1.4623 H 1 UNL1111111111 0.1323 44 H -2.4213 1.6195 -2.6017 H 1 UNL1111111111 0.1477 45 H -2.2120 2.3074 -0.9875 H 1 UNL1111111111 0.1504 46 H 1.8222 -2.9967 -1.0687 H 1 UNL1111111111 0.1397 47 H -0.2348 -2.3718 -2.1746 H 1 UNL1111111111 0.1484 48 H -1.7959 -2.4989 -1.3681 H 1 UNL1111111111 0.1482 49 H -0.4204 -3.4174 -0.7571 H 1 UNL1111111111 0.1422 50 H -4.9686 -1.0515 2.1175 H 1 UNL1111111111 0.1402 51 H -4.7086 0.6935 2.1515 H 1 UNL1111111111 0.1389 52 H -4.5869 2.5700 -2.0225 H 1 UNL1111111111 0.1461 53 H -6.1091 -1.4410 -0.7645 H 1 UNL1111111111 0.1463 54 H -4.5252 -1.5705 -1.5331 H 1 UNL1111111111 0.1489 55 H -4.8292 -2.3567 0.0256 H 1 UNL1111111111 0.1446 56 H -7.0436 0.5225 -1.2421 H 1 UNL1111111111 0.1568 57 H -6.7190 2.2566 -1.1785 H 1 UNL1111111111 0.1587 58 H -7.2289 -0.7657 1.1365 H 1 UNL1111111111 0.1445 59 H -7.0764 0.2167 2.6002 H 1 UNL1111111111 0.1512 60 H 3.7570 -1.5168 -1.4028 H 1 UNL1111111111 0.1536 61 H 4.1944 -2.8914 -0.4058 H 1 UNL1111111111 0.1541 62 H -8.1650 1.5517 0.7604 H 1 UNL1111111111 0.1329 63 H 1.9434 -2.4143 1.9594 H 1 UNL1111111111 0.1410 64 H 2.6637 -3.8526 1.2233 H 1 UNL1111111111 0.1454 65 H 0.9255 -3.5835 1.1129 H 1 UNL1111111111 0.1433 66 H 3.4895 -0.1035 0.7361 H 1 UNL1111111111 0.1669 67 H 4.0655 -1.4940 1.6750 H 1 UNL1111111111 0.1709 68 H -5.6063 2.5540 1.3917 H 1 UNL1111111111 0.3209 69 H 5.5294 0.9098 1.7810 H 1 UNL1111111111 0.3187 70 H 8.0563 0.8746 1.7842 H 1 UNL1111111111 0.1746 71 H 7.9485 0.1902 0.1273 H 1 UNL1111111111 0.2146 72 H 6.1582 3.8108 0.2161 H 1 UNL1111111111 0.3611 @BOND 1 1 26 1 2 1 68 1 3 2 29 2 4 3 31 1 5 3 72 1 6 4 31 2 7 5 29 am 8 5 30 1 9 5 69 1 10 6 7 1 11 6 10 1 12 6 11 1 13 6 18 1 14 7 8 1 15 7 13 1 16 7 32 1 17 8 9 1 18 8 16 1 19 8 33 1 20 9 12 1 21 9 14 1 22 9 34 1 23 10 15 1 24 10 17 1 25 10 35 1 26 11 14 1 27 11 36 1 28 11 37 1 29 12 19 1 30 12 20 1 31 12 22 1 32 13 15 1 33 13 38 1 34 13 39 1 35 14 40 1 36 14 41 1 37 15 42 1 38 15 43 1 39 16 21 1 40 16 44 1 41 16 45 1 42 17 25 1 43 17 27 1 44 17 46 1 45 18 47 1 46 18 48 1 47 18 49 1 48 19 21 2 49 19 23 1 50 20 24 1 51 20 50 1 52 20 51 1 53 21 52 1 54 22 53 1 55 22 54 1 56 22 55 1 57 23 26 1 58 23 56 1 59 23 57 1 60 24 26 1 61 24 58 1 62 24 59 1 63 25 28 1 64 25 60 1 65 25 61 1 66 26 62 1 67 27 63 1 68 27 64 1 69 27 65 1 70 28 29 1 71 28 66 1 72 28 67 1 73 30 31 1 74 30 70 1 75 30 71 1