@MOLECULE (8z,11z,14z)-8,11,14-icosatrien-5-ynoic acid 52 51 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5425 3.0036 1.4209 O.3 1 UNL1111111111 -0.5733 2 O 3.2123 2.4863 0.0425 O.2 1 UNL1111111111 -0.5113 3 C -0.6871 1.1332 -1.8454 C.3 1 UNL1111111111 -0.2673 4 C 0.6351 0.3650 -1.7589 C.3 1 UNL1111111111 -0.2877 5 C -0.8897 2.0049 -0.5959 C.3 1 UNL1111111111 -0.2769 6 C 0.8483 -0.5037 -3.0050 C.3 1 UNL1111111111 -0.2426 7 C -2.1657 2.7725 -0.7104 C.2 1 UNL1111111111 -0.1499 8 C 2.1544 -1.2904 -2.8930 C.3 1 UNL1111111111 -0.4470 9 C -3.2766 2.5495 -0.0027 C.2 1 UNL1111111111 -0.1650 10 C -3.4502 1.4693 1.0207 C.3 1 UNL1111111111 -0.2775 11 C 3.3298 -0.1824 0.9848 C.3 1 UNL1111111111 -0.2429 12 C -4.0761 0.2770 0.3664 C.2 1 UNL1111111111 -0.1574 13 C 2.2430 0.7718 1.4850 C.3 1 UNL1111111111 -0.3434 14 C 3.0762 -1.6162 1.4847 C.3 1 UNL1111111111 -0.2315 15 C -3.5366 -0.9429 0.2897 C.2 1 UNL1111111111 -0.1610 16 C -2.1918 -1.3209 0.8239 C.3 1 UNL1111111111 -0.2859 17 C -2.1104 -2.7900 1.0880 C.2 1 UNL1111111111 -0.1421 18 C -0.1468 -3.2284 -0.4245 C.3 1 UNL1111111111 -0.2439 19 C -1.2142 -3.6244 0.5551 C.2 1 UNL1111111111 -0.1637 20 C 2.4315 2.1243 0.8817 C.2 1 UNL1111111111 0.6479 21 C 1.9409 -2.1961 0.8303 C.1 1 UNL1111111111 -0.1211 22 C 0.9860 -2.6742 0.2574 C.1 1 UNL1111111111 -0.0863 23 H -0.7023 1.7638 -2.7537 H 1 UNL1111111111 0.1415 24 H -1.5359 0.4311 -1.9509 H 1 UNL1111111111 0.1417 25 H 1.4809 1.0720 -1.6477 H 1 UNL1111111111 0.1473 26 H 0.6519 -0.2714 -0.8533 H 1 UNL1111111111 0.1359 27 H -0.8713 1.3716 0.3128 H 1 UNL1111111111 0.1406 28 H -0.0384 2.7080 -0.4803 H 1 UNL1111111111 0.1469 29 H -0.0032 -1.1965 -3.1378 H 1 UNL1111111111 0.1286 30 H 0.8660 0.1321 -3.9104 H 1 UNL1111111111 0.1363 31 H -2.1343 3.5704 -1.4538 H 1 UNL1111111111 0.1393 32 H 2.1574 -1.9376 -2.0069 H 1 UNL1111111111 0.1472 33 H 2.3138 -1.9272 -3.7689 H 1 UNL1111111111 0.1385 34 H 3.0177 -0.6201 -2.8103 H 1 UNL1111111111 0.1450 35 H -4.1650 3.1633 -0.1540 H 1 UNL1111111111 0.1382 36 H -2.4851 1.2203 1.5096 H 1 UNL1111111111 0.1518 37 H -4.1028 1.8233 1.8500 H 1 UNL1111111111 0.1484 38 H 4.3279 0.1646 1.3148 H 1 UNL1111111111 0.1490 39 H 3.3663 -0.1710 -0.1258 H 1 UNL1111111111 0.1638 40 H -5.0514 0.4814 -0.0775 H 1 UNL1111111111 0.1433 41 H 2.2451 0.8392 2.5943 H 1 UNL1111111111 0.1827 42 H 1.2311 0.3809 1.2264 H 1 UNL1111111111 0.1893 43 H 2.9402 -1.6199 2.5914 H 1 UNL1111111111 0.1595 44 H 3.9864 -2.2372 1.3040 H 1 UNL1111111111 0.1598 45 H -4.0689 -1.7538 -0.2091 H 1 UNL1111111111 0.1473 46 H -1.4097 -0.9839 0.1037 H 1 UNL1111111111 0.1655 47 H -1.9628 -0.7734 1.7661 H 1 UNL1111111111 0.1570 48 H -2.8644 -3.1552 1.7879 H 1 UNL1111111111 0.1459 49 H -0.5496 -2.4971 -1.1730 H 1 UNL1111111111 0.1757 50 H 0.1593 -4.1106 -1.0390 H 1 UNL1111111111 0.1632 51 H -1.2042 -4.6806 0.8211 H 1 UNL1111111111 0.1451 52 H 1.6181 3.9199 1.0606 H 1 UNL1111111111 0.3558 @BOND 1 1 20 1 2 1 52 1 3 2 20 2 4 3 4 1 5 3 5 1 6 3 23 1 7 3 24 1 8 4 6 1 9 4 25 1 10 4 26 1 11 5 7 1 12 5 27 1 13 5 28 1 14 6 8 1 15 6 29 1 16 6 30 1 17 7 9 2 18 7 31 1 19 8 32 1 20 8 33 1 21 8 34 1 22 9 10 1 23 9 35 1 24 10 12 1 25 10 36 1 26 10 37 1 27 11 13 1 28 11 14 1 29 11 38 1 30 11 39 1 31 12 15 2 32 12 40 1 33 13 20 1 34 13 41 1 35 13 42 1 36 14 21 1 37 14 43 1 38 14 44 1 39 15 16 1 40 15 45 1 41 16 17 1 42 16 46 1 43 16 47 1 44 17 19 2 45 17 48 1 46 18 19 1 47 18 22 1 48 18 49 1 49 18 50 1 50 19 51 1 51 21 22 3