@MOLECULE 5-hydroxy-6-sulfanyl-7,9,11,14-icosatetraenoic acid 56 55 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.0575 3.7760 0.6259 S.3 1 UNL1111111111 -0.1916 2 O 4.1886 2.4424 -1.8430 O.3 1 UNL1111111111 -0.5811 3 O 4.8894 -4.3898 0.4943 O.3 1 UNL1111111111 -0.5741 4 O 5.1138 -2.7848 2.0218 O.2 1 UNL1111111111 -0.5056 5 C 4.3099 1.6444 -0.6748 C.3 1 UNL1111111111 0.1547 6 C 4.3413 0.1613 -1.0803 C.3 1 UNL1111111111 -0.3397 7 C 4.6951 -0.7345 0.1069 C.3 1 UNL1111111111 -0.2493 8 C 3.0697 1.9899 0.1666 C.3 1 UNL1111111111 -0.1825 9 C 4.5925 -2.2084 -0.2937 C.3 1 UNL1111111111 -0.3419 10 C -5.7753 1.4219 0.5723 C.3 1 UNL1111111111 -0.2692 11 C -7.2004 0.9835 0.2058 C.3 1 UNL1111111111 -0.2620 12 C 1.8117 1.6771 -0.5610 C.2 1 UNL1111111111 -0.1466 13 C -5.3144 0.8659 1.9264 C.3 1 UNL1111111111 -0.2484 14 C -7.3374 -0.5409 0.0353 C.3 1 UNL1111111111 -0.2802 15 C 4.8916 -3.0844 0.8791 C.2 1 UNL1111111111 0.6464 16 C -3.8653 1.2669 2.2059 C.3 1 UNL1111111111 -0.4426 17 C -6.3125 -1.0475 -0.9280 C.2 1 UNL1111111111 -0.1442 18 C 0.8450 0.9231 -0.0162 C.2 1 UNL1111111111 -0.1689 19 C -5.3995 -1.9560 -0.5765 C.2 1 UNL1111111111 -0.1707 20 C -4.2761 -2.3767 -1.4731 C.3 1 UNL1111111111 -0.2898 21 C -0.3667 0.5676 -0.7361 C.2 1 UNL1111111111 -0.1588 22 C -3.0014 -1.9880 -0.7887 C.2 1 UNL1111111111 -0.1157 23 C -1.1258 -0.4793 -0.3675 C.2 1 UNL1111111111 -0.1425 24 C -2.3283 -0.8676 -1.0860 C.2 1 UNL1111111111 -0.1895 25 H 5.2519 1.9369 -0.1550 H 1 UNL1111111111 0.1291 26 H 3.3576 -0.1252 -1.5071 H 1 UNL1111111111 0.1673 27 H 5.0681 0.0162 -1.9014 H 1 UNL1111111111 0.1455 28 H 5.7148 -0.5081 0.4788 H 1 UNL1111111111 0.1532 29 H 4.0218 -0.5333 0.9661 H 1 UNL1111111111 0.1573 30 H 3.1318 1.4377 1.1398 H 1 UNL1111111111 0.1733 31 H 3.5765 -2.4432 -0.6852 H 1 UNL1111111111 0.1864 32 H 5.2833 -2.4454 -1.1321 H 1 UNL1111111111 0.1813 33 H -5.7235 2.5273 0.5883 H 1 UNL1111111111 0.1331 34 H -5.0696 1.0976 -0.2174 H 1 UNL1111111111 0.1443 35 H -7.9088 1.3312 0.9797 H 1 UNL1111111111 0.1347 36 H -7.5021 1.4859 -0.7343 H 1 UNL1111111111 0.1332 37 H -5.9763 1.2293 2.7328 H 1 UNL1111111111 0.1305 38 H -5.4009 -0.2375 1.9291 H 1 UNL1111111111 0.1349 39 H -8.3569 -0.7864 -0.3235 H 1 UNL1111111111 0.1425 40 H -7.2467 -1.0360 1.0236 H 1 UNL1111111111 0.1434 41 H 1.7361 2.0782 -1.5747 H 1 UNL1111111111 0.1657 42 H 4.9277 2.2844 -2.4572 H 1 UNL1111111111 0.3231 43 H 3.2389 4.3173 -0.5880 H 1 UNL1111111111 0.1799 44 H -3.5243 0.8791 3.1713 H 1 UNL1111111111 0.1393 45 H -3.7452 2.3554 2.2231 H 1 UNL1111111111 0.1433 46 H -3.1895 0.8739 1.4357 H 1 UNL1111111111 0.1484 47 H -6.3459 -0.5966 -1.9172 H 1 UNL1111111111 0.1434 48 H 0.9347 0.5269 0.9978 H 1 UNL1111111111 0.1529 49 H -5.3879 -2.4114 0.4116 H 1 UNL1111111111 0.1456 50 H -4.3583 -1.9161 -2.4784 H 1 UNL1111111111 0.1515 51 H -4.3118 -3.4725 -1.6516 H 1 UNL1111111111 0.1543 52 H -0.6194 1.1829 -1.6003 H 1 UNL1111111111 0.1536 53 H -2.6784 -2.6664 -0.0010 H 1 UNL1111111111 0.1439 54 H -0.8629 -1.0899 0.4989 H 1 UNL1111111111 0.1488 55 H 5.0769 -5.0229 1.2287 H 1 UNL1111111111 0.3572 56 H -2.6618 -0.1951 -1.8767 H 1 UNL1111111111 0.1531 @BOND 1 1 8 1 2 1 43 1 3 2 5 1 4 2 42 1 5 3 15 1 6 3 55 1 7 4 15 2 8 5 6 1 9 5 8 1 10 5 25 1 11 6 7 1 12 6 26 1 13 6 27 1 14 7 9 1 15 7 28 1 16 7 29 1 17 8 12 1 18 8 30 1 19 9 15 1 20 9 31 1 21 9 32 1 22 10 11 1 23 10 13 1 24 10 33 1 25 10 34 1 26 11 14 1 27 11 35 1 28 11 36 1 29 12 18 2 30 12 41 1 31 13 16 1 32 13 37 1 33 13 38 1 34 14 17 1 35 14 39 1 36 14 40 1 37 16 44 1 38 16 45 1 39 16 46 1 40 17 19 2 41 17 47 1 42 18 21 1 43 18 48 1 44 19 20 1 45 19 49 1 46 20 22 1 47 20 50 1 48 20 51 1 49 21 23 2 50 21 52 1 51 22 24 2 52 22 53 1 53 23 24 1 54 23 54 1 55 24 56 1