@MOLECULE 8,11,14-octadecatrienoic acid 50 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8590 2.6538 0.2138 O.3 1 UNL1111111111 -0.5712 2 O -1.4814 1.8978 -1.3601 O.2 1 UNL1111111111 -0.5189 3 C 1.9741 1.8064 0.6232 C.3 1 UNL1111111111 -0.2677 4 C 0.8780 2.8428 0.8890 C.3 1 UNL1111111111 -0.2772 5 C 2.9717 2.3065 -0.4293 C.3 1 UNL1111111111 -0.2605 6 C -0.2558 2.2563 1.7407 C.3 1 UNL1111111111 -0.2481 7 C 4.0174 1.2225 -0.7437 C.3 1 UNL1111111111 -0.2832 8 C -1.1263 1.2570 0.9676 C.3 1 UNL1111111111 -0.3466 9 C 3.3474 -0.0125 -1.2576 C.2 1 UNL1111111111 -0.1534 10 C 3.4581 -1.1988 -0.6543 C.2 1 UNL1111111111 -0.1730 11 C -1.7807 1.9291 -0.1951 C.2 1 UNL1111111111 0.6590 12 C 2.7411 -2.4239 -1.1281 C.3 1 UNL1111111111 -0.2824 13 C 1.8022 -2.9547 -0.0878 C.2 1 UNL1111111111 -0.1624 14 C -3.0919 -1.7558 0.0743 C.3 1 UNL1111111111 -0.2874 15 C -3.1959 -1.1873 -1.3497 C.3 1 UNL1111111111 -0.2487 16 C 0.2367 -2.6960 1.8367 C.3 1 UNL1111111111 -0.2832 17 C 1.2051 -2.1783 0.8203 C.2 1 UNL1111111111 -0.1533 18 C -1.7085 -2.2375 0.3604 C.2 1 UNL1111111111 -0.1450 19 C -1.1427 -2.1713 1.5694 C.2 1 UNL1111111111 -0.1854 20 C -4.5937 -0.6290 -1.6117 C.3 1 UNL1111111111 -0.4393 21 H 1.5173 0.8596 0.2679 H 1 UNL1111111111 0.1483 22 H 2.5016 1.5540 1.5601 H 1 UNL1111111111 0.1329 23 H 0.4768 3.2222 -0.0717 H 1 UNL1111111111 0.1496 24 H 1.3099 3.7242 1.3998 H 1 UNL1111111111 0.1350 25 H 3.4766 3.2233 -0.0751 H 1 UNL1111111111 0.1318 26 H 2.4341 2.5897 -1.3546 H 1 UNL1111111111 0.1439 27 H -0.8934 3.0765 2.1280 H 1 UNL1111111111 0.1480 28 H 0.1661 1.7556 2.6345 H 1 UNL1111111111 0.1449 29 H 4.7380 1.6032 -1.4976 H 1 UNL1111111111 0.1446 30 H 4.6199 1.0109 0.1610 H 1 UNL1111111111 0.1408 31 H -1.8931 0.8184 1.6426 H 1 UNL1111111111 0.1764 32 H -0.5186 0.3963 0.6037 H 1 UNL1111111111 0.1874 33 H 2.7380 0.1336 -2.1484 H 1 UNL1111111111 0.1501 34 H 4.0639 -1.3464 0.2376 H 1 UNL1111111111 0.1448 35 H 2.1654 -2.2217 -2.0604 H 1 UNL1111111111 0.1587 36 H 3.4858 -3.1998 -1.4116 H 1 UNL1111111111 0.1508 37 H -3.8061 -2.5987 0.1931 H 1 UNL1111111111 0.1501 38 H -3.4191 -0.9940 0.8088 H 1 UNL1111111111 0.1425 39 H 1.6259 -4.0266 -0.1389 H 1 UNL1111111111 0.1409 40 H -2.4354 -0.3943 -1.4998 H 1 UNL1111111111 0.1513 41 H -2.9553 -1.9720 -2.0914 H 1 UNL1111111111 0.1359 42 H 0.5782 -2.4089 2.8542 H 1 UNL1111111111 0.1475 43 H 0.2127 -3.8077 1.8482 H 1 UNL1111111111 0.1518 44 H 1.3798 -1.1036 0.8668 H 1 UNL1111111111 0.1506 45 H -1.1789 -2.6642 -0.4918 H 1 UNL1111111111 0.1534 46 H -1.6539 -1.7527 2.4306 H 1 UNL1111111111 0.1403 47 H -4.8492 0.1656 -0.9019 H 1 UNL1111111111 0.1413 48 H -4.6648 -0.2029 -2.6193 H 1 UNL1111111111 0.1437 49 H -5.3601 -1.4068 -1.5275 H 1 UNL1111111111 0.1397 50 H -3.3218 3.1225 -0.5212 H 1 UNL1111111111 0.3508 @BOND 1 1 11 1 2 1 50 1 3 2 11 2 4 3 4 1 5 3 5 1 6 3 21 1 7 3 22 1 8 4 6 1 9 4 23 1 10 4 24 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 8 1 15 6 27 1 16 6 28 1 17 7 9 1 18 7 29 1 19 7 30 1 20 8 11 1 21 8 31 1 22 8 32 1 23 9 10 2 24 9 33 1 25 10 12 1 26 10 34 1 27 12 13 1 28 12 35 1 29 12 36 1 30 13 17 2 31 13 39 1 32 14 15 1 33 14 18 1 34 14 37 1 35 14 38 1 36 15 20 1 37 15 40 1 38 15 41 1 39 16 17 1 40 16 19 1 41 16 42 1 42 16 43 1 43 17 44 1 44 18 19 2 45 18 45 1 46 19 46 1 47 20 47 1 48 20 48 1 49 20 49 1