@MOLECULE rumenic acid 52 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2721 -1.0545 -0.8571 O.3 1 UNL1111111111 -0.5783 2 O -3.2160 -2.9986 -1.1029 O.2 1 UNL1111111111 -0.5093 3 C 1.3387 -2.2716 1.3816 C.3 1 UNL1111111111 -0.2645 4 C 2.4194 -1.5936 2.2354 C.3 1 UNL1111111111 -0.2761 5 C 0.0845 -1.3980 1.2544 C.3 1 UNL1111111111 -0.2734 6 C 3.1061 -0.4298 1.5093 C.3 1 UNL1111111111 -0.2597 7 C -0.9446 -2.0687 0.3389 C.3 1 UNL1111111111 -0.2543 8 C -0.5741 2.0589 -0.3123 C.3 1 UNL1111111111 -0.2777 9 C 4.0698 -0.9258 0.4172 C.3 1 UNL1111111111 -0.2805 10 C -0.8669 1.9286 -1.8129 C.3 1 UNL1111111111 -0.2619 11 C -1.7677 2.6556 0.4402 C.3 1 UNL1111111111 -0.2752 12 C -2.2171 -1.2235 0.2457 C.3 1 UNL1111111111 -0.3561 13 C 0.0858 0.9232 -2.4807 C.3 1 UNL1111111111 -0.2831 14 C -1.5028 2.6583 1.9521 C.3 1 UNL1111111111 -0.2476 15 C 4.5196 0.2142 -0.4386 C.2 1 UNL1111111111 -0.1420 16 C 1.5109 1.2908 -2.2270 C.2 1 UNL1111111111 -0.1345 17 C -2.7132 3.1949 2.7156 C.3 1 UNL1111111111 -0.4419 18 C 3.7552 0.8199 -1.3592 C.2 1 UNL1111111111 -0.1781 19 C 2.3766 0.4503 -1.6445 C.2 1 UNL1111111111 -0.1859 20 C -3.2244 -1.8955 -0.6256 C.2 1 UNL1111111111 0.6494 21 H 1.7407 -2.5067 0.3778 H 1 UNL1111111111 0.1384 22 H 1.0707 -3.2468 1.8315 H 1 UNL1111111111 0.1357 23 H 1.9729 -1.2279 3.1798 H 1 UNL1111111111 0.1364 24 H 3.1766 -2.3420 2.5373 H 1 UNL1111111111 0.1347 25 H -0.3501 -1.2121 2.2538 H 1 UNL1111111111 0.1382 26 H 0.3601 -0.4011 0.8533 H 1 UNL1111111111 0.1419 27 H 3.6615 0.1927 2.2355 H 1 UNL1111111111 0.1351 28 H 2.3472 0.2425 1.0625 H 1 UNL1111111111 0.1476 29 H -0.5160 -2.2262 -0.6709 H 1 UNL1111111111 0.1489 30 H -1.1895 -3.0842 0.7125 H 1 UNL1111111111 0.1555 31 H 0.3266 2.6829 -0.1594 H 1 UNL1111111111 0.1414 32 H -0.3126 1.0693 0.1129 H 1 UNL1111111111 0.1388 33 H 4.9342 -1.4363 0.8844 H 1 UNL1111111111 0.1387 34 H 3.5752 -1.7021 -0.2036 H 1 UNL1111111111 0.1499 35 H -0.7817 2.9174 -2.2996 H 1 UNL1111111111 0.1367 36 H -1.9125 1.6047 -1.9762 H 1 UNL1111111111 0.1385 37 H -2.6891 2.0838 0.2205 H 1 UNL1111111111 0.1389 38 H -1.9651 3.6842 0.0872 H 1 UNL1111111111 0.1363 39 H -1.9915 -0.2043 -0.1475 H 1 UNL1111111111 0.1929 40 H -2.6521 -1.0458 1.2535 H 1 UNL1111111111 0.1813 41 H -0.1400 -0.1009 -2.1194 H 1 UNL1111111111 0.1449 42 H -0.1046 0.8958 -3.5743 H 1 UNL1111111111 0.1493 43 H -0.6096 3.2710 2.1777 H 1 UNL1111111111 0.1346 44 H -1.2628 1.6348 2.2974 H 1 UNL1111111111 0.1315 45 H 5.5414 0.5451 -0.2587 H 1 UNL1111111111 0.1399 46 H 1.7922 2.2959 -2.5339 H 1 UNL1111111111 0.1441 47 H -2.9510 4.2224 2.4190 H 1 UNL1111111111 0.1416 48 H -2.5328 3.1986 3.7960 H 1 UNL1111111111 0.1393 49 H -3.6055 2.5856 2.5322 H 1 UNL1111111111 0.1437 50 H 4.1513 1.6541 -1.9425 H 1 UNL1111111111 0.1473 51 H 2.0752 -0.5544 -1.3417 H 1 UNL1111111111 0.1538 52 H -4.9773 -1.4451 -1.4259 H 1 UNL1111111111 0.3551 @BOND 1 1 20 1 2 1 52 1 3 2 20 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 9 1 15 6 27 1 16 6 28 1 17 7 12 1 18 7 29 1 19 7 30 1 20 8 10 1 21 8 11 1 22 8 31 1 23 8 32 1 24 9 15 1 25 9 33 1 26 9 34 1 27 10 13 1 28 10 35 1 29 10 36 1 30 11 14 1 31 11 37 1 32 11 38 1 33 12 20 1 34 12 39 1 35 12 40 1 36 13 16 1 37 13 41 1 38 13 42 1 39 14 17 1 40 14 43 1 41 14 44 1 42 15 18 2 43 15 45 1 44 16 19 2 45 16 46 1 46 17 47 1 47 17 48 1 48 17 49 1 49 18 19 1 50 18 50 1 51 19 51 1