@MOLECULE ethyl (17e)-5,8,11,14,17-icosapentaenoate 58 57 0 0 0 SMALL USER_CHARGES @ATOM 1 O -3.7251 -0.3115 0.5298 O.3 1 UNL111111111 -0.4504 2 O -3.5441 -1.8004 -1.1404 O.2 1 UNL111111111 -0.5128 3 C -0.8658 -2.3033 -0.1568 C.3 1 UNL111111111 -0.2514 4 C 0.4178 -2.5318 0.6524 C.3 1 UNL111111111 -0.2707 5 C -2.0194 -1.8809 0.7579 C.3 1 UNL111111111 -0.3504 6 C 1.5418 -2.9065 -0.2565 C.2 1 UNL111111111 -0.1791 7 C 2.8001 -2.4690 -0.1532 C.2 1 UNL111111111 -0.1523 8 C 3.3022 -1.5209 0.8895 C.3 1 UNL111111111 -0.2817 9 C -3.1539 -1.3776 -0.0838 C.2 1 UNL111111111 0.6121 10 C 4.5139 -0.7993 0.3872 C.2 1 UNL111111111 -0.1731 11 C 3.4196 1.4484 0.0556 C.3 1 UNL111111111 -0.2859 12 C 4.5626 0.4840 0.0201 C.2 1 UNL111111111 -0.1387 13 C 1.2179 0.3362 -1.7338 C.3 1 UNL111111111 -0.2961 14 C 3.1242 1.9189 -1.3352 C.2 1 UNL111111111 -0.1856 15 C 2.1521 1.4371 -2.1163 C.2 1 UNL111111111 -0.1288 16 C -4.7904 0.3505 -0.1655 C.3 1 UNL111111111 0.0100 17 C -0.8589 2.3625 -0.9200 C.3 1 UNL111111111 -0.2848 18 C -0.1143 0.4818 -2.3994 C.2 1 UNL111111111 -0.1569 19 C -1.0421 1.3703 -2.0282 C.2 1 UNL111111111 -0.1538 20 C -0.9509 1.6775 0.4074 C.2 1 UNL111111111 -0.1613 21 C -0.0508 1.0332 2.6327 C.3 1 UNL111111111 -0.2549 22 C 0.0133 1.7600 1.3282 C.2 1 UNL111111111 -0.1848 23 C -4.8732 1.7185 0.4928 C.3 1 UNL111111111 -0.4645 24 C 0.9521 1.5935 3.6429 C.3 1 UNL111111111 -0.4326 25 H -1.1439 -3.2158 -0.7209 H 1 UNL111111111 0.1558 26 H -0.6861 -1.5249 -0.9284 H 1 UNL111111111 0.1608 27 H 0.2641 -3.3370 1.4014 H 1 UNL111111111 0.1502 28 H 0.6576 -1.6216 1.2399 H 1 UNL111111111 0.1417 29 H -1.6891 -1.1003 1.4776 H 1 UNL111111111 0.1769 30 H -2.3681 -2.7329 1.3775 H 1 UNL111111111 0.1742 31 H 1.2644 -3.6047 -1.0483 H 1 UNL111111111 0.1483 32 H 3.5609 -2.8032 -0.8611 H 1 UNL111111111 0.1472 33 H 3.5545 -2.0863 1.8156 H 1 UNL111111111 0.1561 34 H 2.5062 -0.8096 1.2008 H 1 UNL111111111 0.1531 35 H 5.4027 -1.4276 0.3194 H 1 UNL111111111 0.1416 36 H 2.5178 1.0001 0.5271 H 1 UNL111111111 0.1543 37 H 3.6793 2.3128 0.7061 H 1 UNL111111111 0.1497 38 H 5.4914 0.9185 -0.3542 H 1 UNL111111111 0.1428 39 H 1.6877 -0.6420 -1.9880 H 1 UNL111111111 0.1633 40 H 1.0798 0.2904 -0.6274 H 1 UNL111111111 0.1668 41 H 3.7878 2.7061 -1.6906 H 1 UNL111111111 0.1434 42 H 1.9956 1.8315 -3.1215 H 1 UNL111111111 0.1468 43 H -5.7000 -0.2567 -0.0204 H 1 UNL111111111 0.1283 44 H -4.5533 0.4080 -1.2433 H 1 UNL111111111 0.1391 45 H -1.6239 3.1656 -0.9780 H 1 UNL111111111 0.1460 46 H 0.1180 2.8836 -1.0403 H 1 UNL111111111 0.1610 47 H -0.2932 -0.2066 -3.2244 H 1 UNL111111111 0.1453 48 H -2.0061 1.4193 -2.5314 H 1 UNL111111111 0.1416 49 H -1.8604 1.0969 0.5604 H 1 UNL111111111 0.1593 50 H 0.1508 -0.0469 2.4672 H 1 UNL111111111 0.1380 51 H -1.0760 1.0811 3.0558 H 1 UNL111111111 0.1481 52 H 0.9079 2.3591 1.1683 H 1 UNL111111111 0.1490 53 H -5.7209 2.2939 0.1052 H 1 UNL111111111 0.1526 54 H -4.9931 1.6296 1.5809 H 1 UNL111111111 0.1598 55 H -3.9586 2.3020 0.3200 H 1 UNL111111111 0.1606 56 H 0.7692 2.6574 3.8339 H 1 UNL111111111 0.1457 57 H 0.8848 1.0707 4.6029 H 1 UNL111111111 0.1396 58 H 1.9832 1.4954 3.2851 H 1 UNL111111111 0.1418 @BOND 1 47 18 1 2 42 15 1 3 48 19 1 4 18 19 2 5 18 13 1 6 15 13 1 7 15 14 2 8 19 17 1 9 39 13 1 10 13 40 1 11 41 14 1 12 14 11 1 13 44 16 1 14 2 9 2 15 31 6 1 16 46 17 1 17 45 17 1 18 26 3 1 19 17 20 1 20 32 7 1 21 25 3 1 22 38 12 1 23 6 7 2 24 6 4 1 25 16 43 1 26 16 23 1 27 16 1 1 28 3 4 1 29 3 5 1 30 7 8 1 31 9 1 1 32 9 5 1 33 12 11 1 34 12 10 2 35 11 36 1 36 11 37 1 37 53 23 1 38 35 10 1 39 55 23 1 40 10 8 1 41 20 49 1 42 20 22 2 43 23 54 1 44 4 28 1 45 4 27 1 46 5 30 1 47 5 29 1 48 8 34 1 49 8 33 1 50 52 22 1 51 22 21 1 52 50 21 1 53 21 51 1 54 21 24 1 55 58 24 1 56 24 56 1 57 24 57 1