@MOLECULE (5e,8z,11r,12z,14z)-11-hydroperoxy-5,8,12,14-icosatetraenoic acid 56 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0946 0.1718 -1.1827 O.3 1 UNL1111111111 -0.1252 2 O -2.3948 -0.6093 -2.1432 O.3 1 UNL1111111111 -0.3459 3 O -1.9668 -3.1060 -1.2031 O.3 1 UNL1111111111 -0.5998 4 O 0.1033 -3.8908 -1.4324 O.2 1 UNL1111111111 -0.4872 5 C 3.1789 0.9707 -1.4416 C.3 1 UNL1111111111 -0.2651 6 C 3.9478 0.5179 -0.1949 C.3 1 UNL1111111111 -0.2701 7 C 5.4575 0.5001 -0.4693 C.3 1 UNL1111111111 -0.2516 8 C 1.6635 1.0091 -1.1993 C.3 1 UNL1111111111 -0.2826 9 C 6.2383 0.1302 0.7917 C.3 1 UNL1111111111 -0.4409 10 C 1.2719 2.1728 -0.3488 C.2 1 UNL1111111111 -0.1383 11 C -2.1691 1.1517 -0.7090 C.3 1 UNL1111111111 0.0363 12 C -3.0174 1.9734 0.2828 C.3 1 UNL1111111111 -0.2992 13 C 0.9771 -2.3902 0.8663 C.3 1 UNL1111111111 -0.2424 14 C 1.1607 -1.5919 2.1675 C.3 1 UNL1111111111 -0.2755 15 C 0.2239 2.9630 -0.6051 C.2 1 UNL1111111111 -0.1952 16 C -0.5074 -2.6027 0.5555 C.3 1 UNL1111111111 -0.3510 17 C -1.7017 2.0133 -1.8398 C.2 1 UNL1111111111 -0.1790 18 C -1.4296 1.2259 2.8081 C.3 1 UNL1111111111 -0.2905 19 C -3.5173 1.1181 1.3983 C.2 1 UNL1111111111 -0.1548 20 C 0.4036 -0.3040 2.1073 C.2 1 UNL1111111111 -0.1780 21 C -0.6372 2.8159 -1.7775 C.2 1 UNL1111111111 -0.1684 22 C -2.8362 0.8112 2.5060 C.2 1 UNL1111111111 -0.1580 23 C -0.6036 -0.0167 2.9352 C.2 1 UNL1111111111 -0.1492 24 C -0.6778 -3.2731 -0.7633 C.2 1 UNL1111111111 0.6501 25 H 3.5294 1.9695 -1.7646 H 1 UNL1111111111 0.1397 26 H 3.4002 0.2888 -2.2851 H 1 UNL1111111111 0.1390 27 H 3.7285 1.1901 0.6553 H 1 UNL1111111111 0.1352 28 H 3.6086 -0.4869 0.1188 H 1 UNL1111111111 0.1357 29 H 1.1337 1.0309 -2.1758 H 1 UNL1111111111 0.1591 30 H 1.3287 0.0630 -0.7207 H 1 UNL1111111111 0.1486 31 H 5.7874 1.4899 -0.8386 H 1 UNL1111111111 0.1331 32 H 5.6861 -0.2167 -1.2803 H 1 UNL1111111111 0.1349 33 H 6.0591 0.8484 1.5995 H 1 UNL1111111111 0.1417 34 H 5.9567 -0.8619 1.1614 H 1 UNL1111111111 0.1420 35 H 7.3169 0.1152 0.5995 H 1 UNL1111111111 0.1394 36 H 1.9103 2.3476 0.5172 H 1 UNL1111111111 0.1427 37 H -1.3244 0.6346 -0.1991 H 1 UNL1111111111 0.1426 38 H -2.4089 2.8209 0.6587 H 1 UNL1111111111 0.1602 39 H -3.8676 2.4384 -0.2614 H 1 UNL1111111111 0.1600 40 H 1.4733 -1.8675 0.0246 H 1 UNL1111111111 0.1514 41 H 1.4943 -3.3688 0.9471 H 1 UNL1111111111 0.1524 42 H 2.2402 -1.3871 2.3283 H 1 UNL1111111111 0.1489 43 H 0.8475 -2.2061 3.0343 H 1 UNL1111111111 0.1436 44 H -0.0349 3.7998 0.0460 H 1 UNL1111111111 0.1501 45 H -0.9974 -3.2074 1.3517 H 1 UNL1111111111 0.1842 46 H -1.0570 -1.6306 0.5738 H 1 UNL1111111111 0.1966 47 H -2.3094 1.9249 -2.7427 H 1 UNL1111111111 0.1691 48 H -1.3980 1.8103 3.7543 H 1 UNL1111111111 0.1555 49 H -1.0219 1.9097 2.0346 H 1 UNL1111111111 0.1549 50 H -4.5283 0.7333 1.2472 H 1 UNL1111111111 0.1502 51 H 0.7178 0.3787 1.3193 H 1 UNL1111111111 0.1536 52 H -0.3383 3.4326 -2.6295 H 1 UNL1111111111 0.1565 53 H -3.2891 0.1893 3.2801 H 1 UNL1111111111 0.1434 54 H -0.9089 -0.6875 3.7358 H 1 UNL1111111111 0.1427 55 H -2.3403 -1.4696 -1.6679 H 1 UNL1111111111 0.2910 56 H -2.1669 -3.5851 -2.0452 H 1 UNL1111111111 0.3635 @BOND 1 1 2 1 2 1 11 1 3 2 55 1 4 3 24 1 5 3 56 1 6 4 24 2 7 5 6 1 8 5 8 1 9 5 25 1 10 5 26 1 11 6 7 1 12 6 27 1 13 6 28 1 14 7 9 1 15 7 31 1 16 7 32 1 17 8 10 1 18 8 29 1 19 8 30 1 20 9 33 1 21 9 34 1 22 9 35 1 23 10 15 2 24 10 36 1 25 11 12 1 26 11 17 1 27 11 37 1 28 12 19 1 29 12 38 1 30 12 39 1 31 13 14 1 32 13 16 1 33 13 40 1 34 13 41 1 35 14 20 1 36 14 42 1 37 14 43 1 38 15 21 1 39 15 44 1 40 16 24 1 41 16 45 1 42 16 46 1 43 17 21 2 44 17 47 1 45 18 22 1 46 18 23 1 47 18 48 1 48 18 49 1 49 19 22 2 50 19 50 1 51 20 23 2 52 20 51 1 53 21 52 1 54 22 53 1 55 23 54 1