@MOLECULE (9e,11e,13s,15e)-13-hydroperoxy-9,11,15-octadecatrienoic acid 52 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6795 -2.8055 0.0471 O.3 1 UNL1111111111 -0.5765 2 O 4.7172 -0.6765 0.0587 O.3 1 UNL1111111111 -0.1232 3 O -5.2727 -1.5435 -1.7400 O.2 1 UNL1111111111 -0.5080 4 O 5.9150 -1.4452 0.1514 O.3 1 UNL1111111111 -0.3162 5 C -2.1410 2.2432 0.0640 C.3 1 UNL1111111111 -0.2673 6 C -1.2844 3.0292 1.0639 C.3 1 UNL1111111111 -0.2726 7 C -2.7983 1.0373 0.7476 C.3 1 UNL1111111111 -0.2767 8 C -0.6172 4.2566 0.4292 C.3 1 UNL1111111111 -0.2626 9 C -3.5988 0.2172 -0.2688 C.3 1 UNL1111111111 -0.2542 10 C 0.3085 3.9017 -0.7448 C.3 1 UNL1111111111 -0.2828 11 C -4.2277 -1.0068 0.4028 C.3 1 UNL1111111111 -0.3450 12 C 1.3618 2.9245 -0.3374 C.2 1 UNL1111111111 -0.1102 13 C -5.0776 -1.7529 -0.5727 C.2 1 UNL1111111111 0.6465 14 C 1.6610 1.8438 -1.0719 C.2 1 UNL1111111111 -0.2050 15 C 3.9664 -1.2366 -1.0171 C.3 1 UNL1111111111 0.0383 16 C 3.2654 -2.5318 -0.5510 C.3 1 UNL1111111111 -0.3193 17 C 2.6784 0.8837 -0.6693 C.2 1 UNL1111111111 -0.1263 18 C 2.9672 -0.1939 -1.4108 C.2 1 UNL1111111111 -0.1937 19 C 2.4163 -2.2651 0.6486 C.2 1 UNL1111111111 -0.1592 20 C 1.1077 -2.0074 0.5665 C.2 1 UNL1111111111 -0.1531 21 C 0.2801 -1.6612 1.7646 C.3 1 UNL1111111111 -0.2566 22 C 0.5175 -0.1952 2.1427 C.3 1 UNL1111111111 -0.4370 23 H -1.5100 1.8962 -0.7778 H 1 UNL1111111111 0.1444 24 H -2.9099 2.9008 -0.3801 H 1 UNL1111111111 0.1364 25 H -1.9082 3.3533 1.9186 H 1 UNL1111111111 0.1318 26 H -0.5072 2.3660 1.4919 H 1 UNL1111111111 0.1417 27 H -3.4544 1.3790 1.5692 H 1 UNL1111111111 0.1357 28 H -2.0211 0.4044 1.2195 H 1 UNL1111111111 0.1439 29 H -1.3938 4.9637 0.0801 H 1 UNL1111111111 0.1351 30 H -0.0425 4.7996 1.2044 H 1 UNL1111111111 0.1354 31 H -2.9467 -0.1018 -1.1067 H 1 UNL1111111111 0.1540 32 H -4.3847 0.8442 -0.7354 H 1 UNL1111111111 0.1521 33 H 0.7945 4.8262 -1.1258 H 1 UNL1111111111 0.1488 34 H -0.2931 3.5215 -1.5953 H 1 UNL1111111111 0.1471 35 H -3.4434 -1.6804 0.8135 H 1 UNL1111111111 0.1817 36 H -4.8384 -0.7075 1.2829 H 1 UNL1111111111 0.1802 37 H 1.8727 3.1531 0.5965 H 1 UNL1111111111 0.1457 38 H 1.1412 1.6304 -2.0066 H 1 UNL1111111111 0.1517 39 H 4.6668 -1.4586 -1.8583 H 1 UNL1111111111 0.1506 40 H 4.0340 -3.2975 -0.3223 H 1 UNL1111111111 0.1530 41 H 2.6693 -2.9488 -1.3865 H 1 UNL1111111111 0.1519 42 H 3.1849 1.0839 0.2773 H 1 UNL1111111111 0.1561 43 H 2.4687 -0.3978 -2.3571 H 1 UNL1111111111 0.1543 44 H 2.9471 -2.2588 1.5974 H 1 UNL1111111111 0.1424 45 H 0.5778 -1.9977 -0.3829 H 1 UNL1111111111 0.1441 46 H -6.2588 -3.3401 -0.5484 H 1 UNL1111111111 0.3559 47 H 0.5286 -2.3179 2.6223 H 1 UNL1111111111 0.1420 48 H -0.7952 -1.8319 1.5622 H 1 UNL1111111111 0.1355 49 H 0.3712 0.4630 1.2744 H 1 UNL1111111111 0.1541 50 H 1.5458 -0.0383 2.4890 H 1 UNL1111111111 0.1477 51 H -0.1583 0.1299 2.9387 H 1 UNL1111111111 0.1382 52 H 5.7836 -1.8368 1.0475 H 1 UNL1111111111 0.2692 @BOND 1 1 13 1 2 1 46 1 3 2 4 1 4 2 15 1 5 3 13 2 6 4 52 1 7 5 6 1 8 5 7 1 9 5 23 1 10 5 24 1 11 6 8 1 12 6 25 1 13 6 26 1 14 7 9 1 15 7 27 1 16 7 28 1 17 8 10 1 18 8 29 1 19 8 30 1 20 9 11 1 21 9 31 1 22 9 32 1 23 10 12 1 24 10 33 1 25 10 34 1 26 11 13 1 27 11 35 1 28 11 36 1 29 12 14 2 30 12 37 1 31 14 17 1 32 14 38 1 33 15 16 1 34 15 18 1 35 15 39 1 36 16 19 1 37 16 40 1 38 16 41 1 39 17 18 2 40 17 42 1 41 18 43 1 42 19 20 2 43 19 44 1 44 20 21 1 45 20 45 1 46 21 22 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1