@MOLECULE 10-hydroperoxy-8,12-octadecadienoic acid 54 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6740 1.1089 0.1837 O.3 1 UNL1111111111 -0.1364 2 O 5.8180 -1.9381 -0.3159 O.3 1 UNL1111111111 -0.5732 3 O 4.5517 -0.3404 0.5742 O.2 1 UNL1111111111 -0.5130 4 O -6.6427 0.3374 -0.5147 O.3 1 UNL1111111111 -0.3045 5 C -0.3134 -2.2452 0.2880 C.3 1 UNL1111111111 -0.2713 6 C 1.0260 -2.7506 -0.2640 C.3 1 UNL1111111111 -0.2719 7 C -1.4418 -3.2279 -0.0475 C.3 1 UNL1111111111 -0.2662 8 C 2.1622 -1.7909 0.1039 C.3 1 UNL1111111111 -0.2568 9 C -2.7926 -2.7287 0.4863 C.3 1 UNL1111111111 -0.2855 10 C 1.2481 2.6900 0.2570 C.3 1 UNL1111111111 -0.2593 11 C 2.6859 2.3773 -0.1716 C.3 1 UNL1111111111 -0.2821 12 C 3.5125 -2.3428 -0.3625 C.3 1 UNL1111111111 -0.3462 13 C 0.3466 1.4694 0.0176 C.3 1 UNL1111111111 -0.2860 14 C -4.3912 0.7134 -0.3099 C.3 1 UNL1111111111 0.0354 15 C -3.2449 -1.4876 -0.2120 C.2 1 UNL1111111111 -0.1209 16 C -3.5003 1.9182 0.0565 C.3 1 UNL1111111111 -0.3008 17 C 3.6130 3.5708 0.0919 C.3 1 UNL1111111111 -0.2445 18 C -3.9502 -0.5310 0.3965 C.2 1 UNL1111111111 -0.2371 19 C -1.0549 1.7511 0.4475 C.2 1 UNL1111111111 -0.1479 20 C -2.0969 1.6680 -0.3841 C.2 1 UNL1111111111 -0.1709 21 C 5.0530 3.2208 -0.2865 C.3 1 UNL1111111111 -0.4421 22 C 4.6115 -1.4106 0.0297 C.2 1 UNL1111111111 0.6499 23 H -0.2485 -2.1039 1.3830 H 1 UNL1111111111 0.1403 24 H -0.5503 -1.2455 -0.1272 H 1 UNL1111111111 0.1491 25 H 0.9622 -2.8629 -1.3626 H 1 UNL1111111111 0.1373 26 H 1.2364 -3.7611 0.1336 H 1 UNL1111111111 0.1361 27 H -1.2181 -4.2217 0.3852 H 1 UNL1111111111 0.1338 28 H -1.5003 -3.3824 -1.1413 H 1 UNL1111111111 0.1371 29 H 1.9863 -0.7938 -0.3496 H 1 UNL1111111111 0.1547 30 H 2.1804 -1.6170 1.1989 H 1 UNL1111111111 0.1536 31 H -2.7265 -2.5719 1.5818 H 1 UNL1111111111 0.1492 32 H -3.5612 -3.5208 0.3497 H 1 UNL1111111111 0.1500 33 H 0.8611 3.5612 -0.3028 H 1 UNL1111111111 0.1378 34 H 1.2238 2.9771 1.3247 H 1 UNL1111111111 0.1375 35 H 2.7167 2.1054 -1.2419 H 1 UNL1111111111 0.1322 36 H 3.0628 1.4886 0.3758 H 1 UNL1111111111 0.1580 37 H 3.5212 -2.4949 -1.4640 H 1 UNL1111111111 0.1811 38 H 3.7003 -3.3515 0.0670 H 1 UNL1111111111 0.1807 39 H 0.7367 0.6012 0.5921 H 1 UNL1111111111 0.1482 40 H 0.3959 1.1719 -1.0485 H 1 UNL1111111111 0.1412 41 H -4.4541 0.5790 -1.4132 H 1 UNL1111111111 0.1491 42 H -2.9634 -1.4180 -1.2622 H 1 UNL1111111111 0.1460 43 H -3.5652 2.1130 1.1461 H 1 UNL1111111111 0.1565 44 H -3.8990 2.8351 -0.4301 H 1 UNL1111111111 0.1639 45 H 3.2720 4.4535 -0.4792 H 1 UNL1111111111 0.1289 46 H 3.5648 3.8575 1.1594 H 1 UNL1111111111 0.1327 47 H -4.2344 -0.5843 1.4442 H 1 UNL1111111111 0.1550 48 H -1.1680 2.0190 1.4966 H 1 UNL1111111111 0.1458 49 H -1.9825 1.4081 -1.4344 H 1 UNL1111111111 0.1452 50 H 5.1436 2.9998 -1.3549 H 1 UNL1111111111 0.1384 51 H 5.3980 2.3335 0.2607 H 1 UNL1111111111 0.1528 52 H 5.7381 4.0421 -0.0551 H 1 UNL1111111111 0.1365 53 H 6.5858 -1.3632 -0.0792 H 1 UNL1111111111 0.3565 54 H -6.8562 -0.3377 0.1737 H 1 UNL1111111111 0.2664 @BOND 1 1 4 1 2 1 14 1 3 2 22 1 4 2 53 1 5 3 22 2 6 4 54 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 12 1 18 8 29 1 19 8 30 1 20 9 15 1 21 9 31 1 22 9 32 1 23 10 11 1 24 10 13 1 25 10 33 1 26 10 34 1 27 11 17 1 28 11 35 1 29 11 36 1 30 12 22 1 31 12 37 1 32 12 38 1 33 13 19 1 34 13 39 1 35 13 40 1 36 14 16 1 37 14 18 1 38 14 41 1 39 15 18 2 40 15 42 1 41 16 20 1 42 16 43 1 43 16 44 1 44 17 21 1 45 17 45 1 46 17 46 1 47 18 47 1 48 19 20 2 49 19 48 1 50 20 49 1 51 21 50 1 52 21 51 1 53 21 52 1