@MOLECULE linoleic acid, 13-hydroperoxy-, l- 54 53 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3065 1.9907 -1.2417 O.2 1 UNL1111111111 -0.0765 2 O -7.5418 0.5976 -0.0088 O.3 1 UNL1111111111 -0.5766 3 O -6.5700 -0.2279 -1.8334 O.2 1 UNL1111111111 -0.5054 4 O 5.0434 1.5047 -2.3612 O.3 1 UNL1111111111 -0.2948 5 C -1.7025 -1.3594 -0.2871 C.3 1 UNL1111111111 -0.2664 6 C -0.5398 -1.6148 0.6795 C.3 1 UNL1111111111 -0.2828 7 C -2.9224 -0.8168 0.4675 C.3 1 UNL1111111111 -0.2771 8 C 0.6619 -2.2047 -0.0663 C.3 1 UNL1111111111 -0.2637 9 C -4.0816 -0.5628 -0.5010 C.3 1 UNL1111111111 -0.2562 10 C 1.8454 -2.4150 0.8919 C.3 1 UNL1111111111 -0.2788 11 C -5.3164 -0.0698 0.2580 C.3 1 UNL1111111111 -0.3477 12 C 1.8231 1.5700 0.2346 C.3 1 UNL1111111111 -0.2686 13 C 0.8552 2.0311 1.3296 C.3 1 UNL1111111111 -0.2708 14 C 3.2667 1.5568 0.7581 C.3 1 UNL1111111111 -0.2916 15 C 2.9935 -3.0188 0.1517 C.2 1 UNL1111111111 -0.1628 16 C -0.5524 2.2404 0.7553 C.3 1 UNL1111111111 -0.2536 17 C 4.1862 1.0056 -0.2865 C.2 1 UNL1111111111 0.1110 18 C 4.6911 -1.2383 0.7088 C.3 1 UNL1111111111 -0.2544 19 C 4.2261 -2.5109 0.0691 C.2 1 UNL1111111111 -0.1563 20 C 4.8059 -0.1769 -0.3355 C.2 1 UNL1111111111 -0.2727 21 C -6.4779 0.0634 -0.6712 C.2 1 UNL1111111111 0.6466 22 C -1.5570 2.5325 1.8695 C.3 1 UNL1111111111 -0.4429 23 H -1.3917 -0.6475 -1.0753 H 1 UNL1111111111 0.1399 24 H -1.9683 -2.2952 -0.8146 H 1 UNL1111111111 0.1403 25 H -0.8588 -2.3014 1.4852 H 1 UNL1111111111 0.1358 26 H -0.2501 -0.6723 1.1830 H 1 UNL1111111111 0.1407 27 H -3.2282 -1.5337 1.2523 H 1 UNL1111111111 0.1367 28 H -2.6559 0.1172 0.9988 H 1 UNL1111111111 0.1414 29 H 0.9694 -1.5359 -0.8935 H 1 UNL1111111111 0.1445 30 H 0.3817 -3.1630 -0.5418 H 1 UNL1111111111 0.1391 31 H -3.7865 0.1756 -1.2727 H 1 UNL1111111111 0.1518 32 H -4.3236 -1.4879 -1.0631 H 1 UNL1111111111 0.1561 33 H 1.5479 -3.0793 1.7292 H 1 UNL1111111111 0.1440 34 H 2.1176 -1.4488 1.3612 H 1 UNL1111111111 0.1441 35 H -5.5794 -0.7685 1.0829 H 1 UNL1111111111 0.1808 36 H -5.1135 0.9020 0.7587 H 1 UNL1111111111 0.1806 37 H 1.5423 0.5598 -0.1252 H 1 UNL1111111111 0.1515 38 H 1.7502 2.2308 -0.6509 H 1 UNL1111111111 0.1513 39 H 1.2135 2.9714 1.7888 H 1 UNL1111111111 0.1379 40 H 0.8265 1.2874 2.1475 H 1 UNL1111111111 0.1338 41 H 3.5771 2.5838 1.0455 H 1 UNL1111111111 0.1580 42 H 3.3346 0.9570 1.6882 H 1 UNL1111111111 0.1582 43 H 2.7491 -3.9550 -0.3540 H 1 UNL1111111111 0.1417 44 H -0.8682 1.3461 0.1832 H 1 UNL1111111111 0.1419 45 H -0.5425 3.0725 0.0257 H 1 UNL1111111111 0.1373 46 H 4.0212 -0.9349 1.5394 H 1 UNL1111111111 0.1434 47 H 5.6841 -1.3974 1.1883 H 1 UNL1111111111 0.1494 48 H 4.9969 -3.0172 -0.5135 H 1 UNL1111111111 0.1421 49 H 5.4333 -0.4439 -1.1857 H 1 UNL1111111111 0.1724 50 H -2.5608 2.7042 1.4654 H 1 UNL1111111111 0.1406 51 H -1.6217 1.7011 2.5799 H 1 UNL1111111111 0.1397 52 H -1.2759 3.4270 2.4368 H 1 UNL1111111111 0.1431 53 H -8.3468 0.7054 -0.5699 H 1 UNL1111111111 0.3559 54 H 5.8729 2.0317 -2.2531 H 1 UNL1111111111 0.2680 @BOND 1 1 4 1 2 1 17 1 3 2 21 1 4 2 53 1 5 3 21 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 10 1 18 8 29 1 19 8 30 1 20 9 11 1 21 9 31 1 22 9 32 1 23 10 15 1 24 10 33 1 25 10 34 1 26 11 21 1 27 11 35 1 28 11 36 1 29 12 13 1 30 12 14 1 31 12 37 1 32 12 38 1 33 13 16 1 34 13 39 1 35 13 40 1 36 14 17 1 37 14 41 1 38 14 42 1 39 15 19 2 40 15 43 1 41 16 22 1 42 16 44 1 43 16 45 1 44 17 20 2 45 18 19 1 46 18 20 1 47 18 46 1 48 18 47 1 49 19 48 1 50 20 49 1 51 22 50 1 52 22 51 1 53 22 52 1