@MOLECULE methyl (5alpha)-4,4,14-trimethyl-3,7,11,15-tetraoxochol-8-en-24-oate 72 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1244 2.4277 -1.4381 O.2 1 UNL11 -0.4093 2 O 1.5438 -3.1367 -0.1621 O.2 1 UNL11 -0.4606 3 O 1.4412 2.1482 -2.2658 O.2 1 UNL11 -0.3949 4 O 6.2084 -0.3479 2.0849 O.2 1 UNL11 -0.4671 5 O -5.9053 0.6420 2.2868 O.3 1 UNL11 -0.4184 6 O -5.8012 1.7429 0.3317 O.2 1 UNL11 -0.5061 7 C -1.2686 -0.8677 -0.4584 C.3 1 UNL11 0.0780 8 C -0.4870 0.0711 -1.4518 C.3 1 UNL11 -0.0818 9 C -2.7267 -0.7689 -1.0041 C.3 1 UNL11 -0.1246 10 C 2.8994 -0.6095 0.3128 C.3 1 UNL11 0.0749 11 C 0.9115 0.2365 -0.9778 C.2 1 UNL11 -0.0833 12 C 3.5987 0.7047 -0.1527 C.3 1 UNL11 -0.1230 13 C 1.5631 -0.7790 -0.3823 C.2 1 UNL11 -0.1355 14 C -0.5970 -2.2328 -0.4920 C.3 1 UNL11 -0.4023 15 C -2.8466 0.7321 -1.3909 C.3 1 UNL11 -0.4074 16 C -1.4327 1.2736 -1.4510 C.2 1 UNL11 0.4741 17 C 4.8720 1.0388 0.6613 C.3 1 UNL11 -0.0083 18 C -3.8396 -1.1974 -0.0313 C.3 1 UNL11 -0.0944 19 C -1.2070 -0.3129 0.9745 C.3 1 UNL11 -0.4763 20 C 2.6199 1.8857 -0.2012 C.3 1 UNL11 -0.3842 21 C 0.9069 -2.1227 -0.3169 C.2 1 UNL11 0.4805 22 C 3.8519 -1.7835 -0.0167 C.3 1 UNL11 -0.2746 23 C -0.4145 -0.4273 -2.9040 C.3 1 UNL11 -0.4424 24 C 1.6018 1.5274 -1.2496 C.2 1 UNL11 0.4608 25 C 2.5700 -0.6167 1.8161 C.3 1 UNL11 -0.4621 26 C 5.3365 -1.4524 0.1756 C.3 1 UNL11 -0.3859 27 C 5.5343 -0.2719 1.0901 C.2 1 UNL11 0.4690 28 C -5.2263 -0.9873 -0.6824 C.3 1 UNL11 -0.2742 29 C 5.8910 1.7526 -0.2451 C.3 1 UNL11 -0.4579 30 C 4.6168 1.9096 1.8919 C.3 1 UNL11 -0.4505 31 C -3.6967 -2.6668 0.3791 C.3 1 UNL11 -0.4521 32 C -6.2865 -0.6401 0.3690 C.3 1 UNL11 -0.3516 33 C -5.9806 0.7160 0.9327 C.2 1 UNL11 0.6045 34 C -5.5830 1.8520 2.9648 C.3 1 UNL11 -0.1704 35 H -2.8087 -1.3994 -1.9186 H 1 UNL11 0.1417 36 H 3.9321 0.5102 -1.2109 H 1 UNL11 0.1527 37 H -0.9995 -2.9051 0.2945 H 1 UNL11 0.1801 38 H -0.8079 -2.7663 -1.4421 H 1 UNL11 0.1780 39 H -3.3594 0.8765 -2.3567 H 1 UNL11 0.1730 40 H -3.4498 1.3078 -0.6603 H 1 UNL11 0.1905 41 H -3.7755 -0.5637 0.8877 H 1 UNL11 0.1461 42 H -1.7363 -0.9659 1.6775 H 1 UNL11 0.1539 43 H -1.6599 0.6829 1.0510 H 1 UNL11 0.1582 44 H -0.1782 -0.2218 1.3419 H 1 UNL11 0.1595 45 H 2.1349 2.0652 0.7763 H 1 UNL11 0.1742 46 H 3.1408 2.8286 -0.4595 H 1 UNL11 0.1769 47 H 3.6798 -2.1257 -1.0558 H 1 UNL11 0.1542 48 H 3.5885 -2.6608 0.6127 H 1 UNL11 0.1738 49 H 0.1805 -1.3422 -2.9934 H 1 UNL11 0.1530 50 H 0.0703 0.3373 -3.5358 H 1 UNL11 0.1789 51 H -1.4004 -0.6268 -3.3347 H 1 UNL11 0.1522 52 H 3.4798 -0.6286 2.4307 H 1 UNL11 0.1656 53 H 1.9793 0.2574 2.1075 H 1 UNL11 0.1482 54 H 2.0043 -1.5150 2.0948 H 1 UNL11 0.1546 55 H 5.8710 -2.3375 0.5806 H 1 UNL11 0.1724 56 H 5.8191 -1.2410 -0.7994 H 1 UNL11 0.1630 57 H -5.1920 -0.1797 -1.4417 H 1 UNL11 0.1613 58 H -5.5290 -1.8942 -1.2382 H 1 UNL11 0.1482 59 H 5.4878 2.7002 -0.6219 H 1 UNL11 0.1575 60 H 6.8116 1.9881 0.3048 H 1 UNL11 0.1589 61 H 6.1724 1.1482 -1.1137 H 1 UNL11 0.1461 62 H 5.5154 1.9566 2.5268 H 1 UNL11 0.1661 63 H 3.8124 1.5192 2.5224 H 1 UNL11 0.1514 64 H 4.3601 2.9384 1.6191 H 1 UNL11 0.1483 65 H -2.8380 -2.8211 1.0421 H 1 UNL11 0.1459 66 H -4.5811 -3.0125 0.9275 H 1 UNL11 0.1455 67 H -3.5723 -3.3221 -0.4894 H 1 UNL11 0.1456 68 H -7.2993 -0.6248 -0.0865 H 1 UNL11 0.1752 69 H -6.3242 -1.4126 1.1653 H 1 UNL11 0.1767 70 H -4.5635 2.1594 2.7094 H 1 UNL11 0.1394 71 H -6.2957 2.6416 2.7026 H 1 UNL11 0.1442 72 H -5.6667 1.5745 4.0217 H 1 UNL11 0.1463 @BOND 1 1 16 2 2 2 21 2 3 3 24 2 4 4 27 2 5 5 33 1 6 5 34 1 7 6 33 2 8 7 8 1 9 7 14 1 10 7 19 1 11 8 11 1 12 8 16 1 13 8 23 1 14 9 7 1 15 9 15 1 16 9 18 1 17 9 35 1 18 10 12 1 19 10 13 1 20 10 22 1 21 10 25 1 22 11 13 2 23 11 24 1 24 12 17 1 25 12 20 1 26 12 36 1 27 13 21 1 28 14 21 1 29 14 37 1 30 14 38 1 31 15 16 1 32 15 39 1 33 15 40 1 34 17 27 1 35 17 29 1 36 17 30 1 37 18 28 1 38 18 31 1 39 18 41 1 40 19 42 1 41 19 43 1 42 19 44 1 43 20 24 1 44 20 45 1 45 20 46 1 46 22 26 1 47 22 47 1 48 22 48 1 49 23 49 1 50 23 50 1 51 23 51 1 52 25 52 1 53 25 53 1 54 25 54 1 55 26 27 1 56 26 55 1 57 26 56 1 58 28 32 1 59 28 57 1 60 28 58 1 61 29 59 1 62 29 60 1 63 29 61 1 64 30 62 1 65 30 63 1 66 30 64 1 67 31 65 1 68 31 66 1 69 31 67 1 70 32 33 1 71 32 68 1 72 32 69 1 73 34 70 1 74 34 71 1 75 34 72 1