@MOLECULE 9-octadecen-16-ynoic acid 50 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8309 -1.6199 0.1993 O.3 1 UNL1111111111 -0.5789 2 O -2.0115 -1.0692 -1.7977 O.2 1 UNL1111111111 -0.5228 3 C 2.1982 -1.9158 0.3894 C.3 1 UNL1111111111 -0.2718 4 C 2.6677 -1.0186 1.5403 C.3 1 UNL1111111111 -0.2677 5 C 0.6796 -2.1194 0.4476 C.3 1 UNL1111111111 -0.2746 6 C 4.1888 -0.8047 1.5246 C.3 1 UNL1111111111 -0.2615 7 C 4.6818 -0.1060 0.2450 C.3 1 UNL1111111111 -0.2771 8 C 0.1965 -2.8906 -0.7872 C.3 1 UNL1111111111 -0.2520 9 C 0.9319 2.5243 -1.3210 C.3 1 UNL1111111111 -0.2570 10 C 0.2847 2.1286 0.0124 C.3 1 UNL1111111111 -0.2689 11 C 2.4466 2.7354 -1.1657 C.3 1 UNL1111111111 -0.2828 12 C 3.9874 1.2029 0.0508 C.2 1 UNL1111111111 -0.1705 13 C -1.3137 -3.1453 -0.7288 C.3 1 UNL1111111111 -0.3456 14 C -1.2215 1.9166 -0.1701 C.3 1 UNL1111111111 -0.2691 15 C 3.1532 1.4339 -0.9666 C.2 1 UNL1111111111 -0.1573 16 C -1.8995 1.6279 1.1833 C.3 1 UNL1111111111 -0.2401 17 C -2.0465 -1.8487 -0.8815 C.2 1 UNL1111111111 0.6572 18 C -3.3068 1.4253 1.0042 C.1 1 UNL1111111111 -0.1113 19 C -4.4935 1.2449 0.8312 C.1 1 UNL1111111111 -0.1043 20 C -5.8910 1.0343 0.6263 C.3 1 UNL1111111111 -0.3997 21 H 2.7184 -2.8899 0.4268 H 1 UNL1111111111 0.1333 22 H 2.4763 -1.4555 -0.5788 H 1 UNL1111111111 0.1425 23 H 2.3700 -1.4614 2.5093 H 1 UNL1111111111 0.1319 24 H 2.1573 -0.0357 1.4813 H 1 UNL1111111111 0.1449 25 H 0.4013 -2.6569 1.3727 H 1 UNL1111111111 0.1405 26 H 0.1685 -1.1376 0.5032 H 1 UNL1111111111 0.1459 27 H 4.7063 -1.7750 1.6346 H 1 UNL1111111111 0.1323 28 H 4.4795 -0.2023 2.4069 H 1 UNL1111111111 0.1341 29 H 4.5382 -0.7760 -0.6264 H 1 UNL1111111111 0.1419 30 H 5.7780 0.0546 0.3090 H 1 UNL1111111111 0.1403 31 H 0.4495 -2.3267 -1.7090 H 1 UNL1111111111 0.1561 32 H 0.7327 -3.8556 -0.8655 H 1 UNL1111111111 0.1413 33 H 0.4655 3.4509 -1.7053 H 1 UNL1111111111 0.1357 34 H 0.7317 1.7464 -2.0827 H 1 UNL1111111111 0.1442 35 H 0.7583 1.2051 0.3976 H 1 UNL1111111111 0.1399 36 H 0.4771 2.9079 0.7736 H 1 UNL1111111111 0.1356 37 H 2.6449 3.4397 -0.3340 H 1 UNL1111111111 0.1416 38 H 2.8478 3.2338 -2.0737 H 1 UNL1111111111 0.1444 39 H 4.2009 1.9504 0.8105 H 1 UNL1111111111 0.1413 40 H -1.6238 -3.8347 -1.5425 H 1 UNL1111111111 0.1709 41 H -1.5908 -3.6503 0.2217 H 1 UNL1111111111 0.1789 42 H -1.6840 2.8059 -0.6376 H 1 UNL1111111111 0.1444 43 H -1.4077 1.0802 -0.8752 H 1 UNL1111111111 0.1604 44 H 2.9345 0.6775 -1.7184 H 1 UNL1111111111 0.1439 45 H -1.4285 0.7362 1.6603 H 1 UNL1111111111 0.1596 46 H -1.7103 2.4718 1.8878 H 1 UNL1111111111 0.1612 47 H -3.3251 -0.7560 0.1705 H 1 UNL1111111111 0.3668 48 H -6.1354 0.8945 -0.4435 H 1 UNL1111111111 0.1683 49 H -6.4928 1.8908 0.9822 H 1 UNL1111111111 0.1683 50 H -6.2585 0.1397 1.1621 H 1 UNL1111111111 0.1654 @BOND 1 1 17 1 2 1 47 1 3 2 17 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 8 1 12 5 25 1 13 5 26 1 14 6 7 1 15 6 27 1 16 6 28 1 17 7 12 1 18 7 29 1 19 7 30 1 20 8 13 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 14 1 28 10 35 1 29 10 36 1 30 11 15 1 31 11 37 1 32 11 38 1 33 12 15 2 34 12 39 1 35 13 17 1 36 13 40 1 37 13 41 1 38 14 16 1 39 14 42 1 40 14 43 1 41 15 44 1 42 16 18 1 43 16 45 1 44 16 46 1 45 18 19 3 46 19 20 1 47 20 48 1 48 20 49 1 49 20 50 1