@MOLECULE alpha-calendic acid 50 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2240 0.0683 -1.7687 O.3 1 UNL1111111111 -0.5778 2 O 0.3051 1.3171 -0.0011 O.2 1 UNL1111111111 -0.5287 3 C -3.9437 0.8607 -0.3053 C.3 1 UNL1111111111 -0.2695 4 C -2.9341 1.7221 0.4610 C.3 1 UNL1111111111 -0.2742 5 C -4.7613 -0.0440 0.6279 C.3 1 UNL1111111111 -0.2632 6 C -2.2233 2.7358 -0.4451 C.3 1 UNL1111111111 -0.2543 7 C -3.8887 -1.0005 1.4585 C.3 1 UNL1111111111 -0.2851 8 C -1.4098 2.0745 -1.5631 C.3 1 UNL1111111111 -0.3415 9 C 4.0727 0.6885 0.7177 C.3 1 UNL1111111111 -0.2665 10 C 3.3440 -0.2995 -0.2009 C.3 1 UNL1111111111 -0.2671 11 C 3.6583 2.1283 0.3840 C.3 1 UNL1111111111 -0.2562 12 C 3.6163 -1.7500 0.2297 C.3 1 UNL1111111111 -0.2877 13 C -2.9247 -1.7474 0.5978 C.2 1 UNL1111111111 -0.1127 14 C 4.3660 3.1278 1.2984 C.3 1 UNL1111111111 -0.4383 15 C -0.3684 1.1676 -0.9876 C.2 1 UNL1111111111 0.6641 16 C 2.9452 -2.7047 -0.7026 C.2 1 UNL1111111111 -0.1174 17 C -1.6114 -1.7911 0.8638 C.2 1 UNL1111111111 -0.1999 18 C 1.6335 -2.9879 -0.7024 C.2 1 UNL1111111111 -0.2056 19 C -0.6598 -2.4639 -0.0039 C.2 1 UNL1111111111 -0.1499 20 C 0.6677 -2.3879 0.2021 C.2 1 UNL1111111111 -0.1681 21 H -3.4125 0.2356 -1.0505 H 1 UNL1111111111 0.1451 22 H -4.6298 1.5071 -0.8837 H 1 UNL1111111111 0.1306 23 H -2.1817 1.0708 0.9535 H 1 UNL1111111111 0.1573 24 H -3.4442 2.2587 1.2831 H 1 UNL1111111111 0.1364 25 H -5.4813 -0.6295 0.0242 H 1 UNL1111111111 0.1339 26 H -5.3732 0.5764 1.3099 H 1 UNL1111111111 0.1345 27 H -2.9640 3.4272 -0.8901 H 1 UNL1111111111 0.1382 28 H -1.5511 3.3645 0.1770 H 1 UNL1111111111 0.1542 29 H -4.5387 -1.7201 2.0002 H 1 UNL1111111111 0.1478 30 H -3.3633 -0.4298 2.2516 H 1 UNL1111111111 0.1479 31 H -0.9130 2.8465 -2.1891 H 1 UNL1111111111 0.1739 32 H -2.0751 1.5147 -2.2559 H 1 UNL1111111111 0.1788 33 H 5.1664 0.5725 0.6168 H 1 UNL1111111111 0.1310 34 H 3.8363 0.4693 1.7759 H 1 UNL1111111111 0.1374 35 H 2.2536 -0.0957 -0.1725 H 1 UNL1111111111 0.1535 36 H 3.6565 -0.1476 -1.2496 H 1 UNL1111111111 0.1353 37 H 2.5577 2.2325 0.4873 H 1 UNL1111111111 0.1563 38 H 3.8849 2.3536 -0.6739 H 1 UNL1111111111 0.1292 39 H 3.2668 -1.9039 1.2720 H 1 UNL1111111111 0.1513 40 H 4.7089 -1.9328 0.2592 H 1 UNL1111111111 0.1425 41 H -3.3608 -2.2434 -0.2681 H 1 UNL1111111111 0.1440 42 H 4.1307 2.9385 2.3517 H 1 UNL1111111111 0.1416 43 H 5.4540 3.0743 1.1864 H 1 UNL1111111111 0.1379 44 H 4.0610 4.1547 1.0727 H 1 UNL1111111111 0.1374 45 H 3.6117 -3.1765 -1.4253 H 1 UNL1111111111 0.1400 46 H -1.1937 -1.2915 1.7406 H 1 UNL1111111111 0.1564 47 H 1.2282 -3.7049 -1.4203 H 1 UNL1111111111 0.1490 48 H -1.0759 -3.0138 -0.8494 H 1 UNL1111111111 0.1496 49 H 1.0741 -1.8504 1.0632 H 1 UNL1111111111 0.1621 50 H 0.4009 -0.6151 -1.4004 H 1 UNL1111111111 0.3666 @BOND 1 1 15 1 2 1 50 1 3 2 15 2 4 3 4 1 5 3 5 1 6 3 21 1 7 3 22 1 8 4 6 1 9 4 23 1 10 4 24 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 8 1 15 6 27 1 16 6 28 1 17 7 13 1 18 7 29 1 19 7 30 1 20 8 15 1 21 8 31 1 22 8 32 1 23 9 10 1 24 9 11 1 25 9 33 1 26 9 34 1 27 10 12 1 28 10 35 1 29 10 36 1 30 11 14 1 31 11 37 1 32 11 38 1 33 12 16 1 34 12 39 1 35 12 40 1 36 13 17 2 37 13 41 1 38 14 42 1 39 14 43 1 40 14 44 1 41 16 18 2 42 16 45 1 43 17 19 1 44 17 46 1 45 18 20 1 46 18 47 1 47 19 20 2 48 19 48 1 49 20 49 1