@MOLECULE 5-oxo-6,8,11,14-eicosatetraenoic acid 53 52 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8218 0.4860 -0.8108 O.2 1 UNL1111111111 -0.4663 2 O 7.8072 -1.0958 -0.8977 O.3 1 UNL1111111111 -0.5750 3 O 7.7414 1.0723 -0.3965 O.2 1 UNL1111111111 -0.5097 4 C -4.3248 2.7568 -0.6830 C.3 1 UNL1111111111 -0.2591 5 C -3.3345 2.0912 0.2807 C.3 1 UNL1111111111 -0.2762 6 C -5.7711 2.3450 -0.3567 C.3 1 UNL1111111111 -0.2833 7 C -1.8873 2.4309 -0.0950 C.3 1 UNL1111111111 -0.2480 8 C -5.9676 0.8994 -0.6794 C.2 1 UNL1111111111 -0.1469 9 C -0.9139 1.8505 0.9303 C.3 1 UNL1111111111 -0.4443 10 C -6.1772 -0.0303 0.2561 C.2 1 UNL1111111111 -0.1687 11 C 5.1268 0.8652 0.6887 C.3 1 UNL1111111111 -0.2311 12 C 3.8113 0.4594 1.3536 C.3 1 UNL1111111111 -0.3800 13 C -6.2888 -1.4889 -0.0705 C.3 1 UNL1111111111 -0.2872 14 C 5.7878 -0.3360 0.0052 C.3 1 UNL1111111111 -0.3504 15 C -5.0237 -2.1554 0.3787 C.2 1 UNL1111111111 -0.1418 16 C 2.7484 0.1110 0.3368 C.2 1 UNL1111111111 0.4809 17 C -3.9790 -2.3252 -0.4360 C.2 1 UNL1111111111 -0.1659 18 C -2.7001 -2.9598 0.0117 C.3 1 UNL1111111111 -0.2994 19 C 7.1722 0.0133 -0.4250 C.2 1 UNL1111111111 0.6498 20 C 1.6196 -0.6978 0.8259 C.2 1 UNL1111111111 -0.3589 21 C -1.5289 -2.1324 -0.4065 C.2 1 UNL1111111111 -0.0581 22 C 0.6257 -1.0536 -0.0060 C.2 1 UNL1111111111 -0.0040 23 C -0.5130 -1.8479 0.4221 C.2 1 UNL1111111111 -0.2461 24 H -4.0808 2.4838 -1.7267 H 1 UNL1111111111 0.1377 25 H -4.2281 3.8567 -0.6250 H 1 UNL1111111111 0.1350 26 H -3.5434 2.4102 1.3180 H 1 UNL1111111111 0.1355 27 H -3.4790 0.9935 0.2722 H 1 UNL1111111111 0.1449 28 H -5.9939 2.5636 0.7063 H 1 UNL1111111111 0.1443 29 H -6.4815 2.9653 -0.9403 H 1 UNL1111111111 0.1438 30 H -1.6550 2.0369 -1.1026 H 1 UNL1111111111 0.1339 31 H -1.7572 3.5275 -0.1606 H 1 UNL1111111111 0.1343 32 H -5.8961 0.6535 -1.7369 H 1 UNL1111111111 0.1424 33 H -1.0661 2.2885 1.9219 H 1 UNL1111111111 0.1400 34 H -1.0371 0.7646 1.0261 H 1 UNL1111111111 0.1450 35 H 0.1260 2.0384 0.6397 H 1 UNL1111111111 0.1438 36 H -6.2447 0.2095 1.3143 H 1 UNL1111111111 0.1462 37 H 4.9446 1.6686 -0.0592 H 1 UNL1111111111 0.1716 38 H 5.8142 1.3083 1.4371 H 1 UNL1111111111 0.1509 39 H 3.9753 -0.3837 2.0527 H 1 UNL1111111111 0.1602 40 H 3.4327 1.2939 1.9819 H 1 UNL1111111111 0.1706 41 H -7.1713 -1.9330 0.4359 H 1 UNL1111111111 0.1511 42 H -6.4685 -1.6514 -1.1535 H 1 UNL1111111111 0.1506 43 H 5.8082 -1.2241 0.6720 H 1 UNL1111111111 0.1778 44 H 5.1864 -0.6524 -0.8803 H 1 UNL1111111111 0.1971 45 H -5.0095 -2.4615 1.4219 H 1 UNL1111111111 0.1444 46 H -3.9996 -2.0041 -1.4758 H 1 UNL1111111111 0.1499 47 H -2.7016 -3.1380 1.1086 H 1 UNL1111111111 0.1562 48 H -2.6133 -3.9773 -0.4401 H 1 UNL1111111111 0.1678 49 H 1.6343 -0.9824 1.8728 H 1 UNL1111111111 0.1624 50 H -1.5531 -1.7754 -1.4375 H 1 UNL1111111111 0.1512 51 H 0.6456 -0.7418 -1.0599 H 1 UNL1111111111 0.1671 52 H -0.5001 -2.1998 1.4542 H 1 UNL1111111111 0.1593 53 H 8.7279 -0.9243 -1.2091 H 1 UNL1111111111 0.3550 @BOND 1 1 16 2 2 2 19 1 3 2 53 1 4 3 19 2 5 4 5 1 6 4 6 1 7 4 24 1 8 4 25 1 9 5 7 1 10 5 26 1 11 5 27 1 12 6 8 1 13 6 28 1 14 6 29 1 15 7 9 1 16 7 30 1 17 7 31 1 18 8 10 2 19 8 32 1 20 9 33 1 21 9 34 1 22 9 35 1 23 10 13 1 24 10 36 1 25 11 12 1 26 11 14 1 27 11 37 1 28 11 38 1 29 12 16 1 30 12 39 1 31 12 40 1 32 13 15 1 33 13 41 1 34 13 42 1 35 14 19 1 36 14 43 1 37 14 44 1 38 15 17 2 39 15 45 1 40 16 20 1 41 17 18 1 42 17 46 1 43 18 21 1 44 18 47 1 45 18 48 1 46 20 22 2 47 20 49 1 48 21 23 2 49 21 50 1 50 22 23 1 51 22 51 1 52 23 52 1