@MOLECULE sargahydroquinonic acid 69 69 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7971 0.8965 -2.8823 O.3 1 UNL11111111111 -0.4753 2 O 3.5477 2.0164 2.1766 O.3 1 UNL11111111111 -0.4740 3 O -0.8301 3.4743 1.8147 O.3 1 UNL11111111111 -0.5557 4 O -2.9042 2.7898 2.2437 O.2 1 UNL11111111111 -0.5132 5 C 0.6099 -3.9933 -0.3435 C.3 1 UNL11111111111 -0.2784 6 C 0.2459 -4.2447 1.1296 C.3 1 UNL11111111111 -0.2628 7 C -1.4569 -1.1785 2.8007 C.3 1 UNL11111111111 -0.2800 8 C -1.2567 -2.4252 1.9858 C.2 1 UNL11111111111 0.0288 9 C -0.6197 0.0147 2.3151 C.3 1 UNL11111111111 -0.2790 10 C 1.8757 -3.1983 -0.5156 C.2 1 UNL11111111111 0.0304 11 C -0.0388 -2.9596 1.8331 C.2 1 UNL11111111111 -0.2098 12 C 3.0184 -1.1788 -1.5234 C.3 1 UNL11111111111 -0.2649 13 C 1.8441 -2.0432 -1.1931 C.2 1 UNL11111111111 -0.2023 14 C -1.0274 0.4184 0.9403 C.2 1 UNL11111111111 -0.0652 15 C -1.8515 2.0044 -0.7889 C.3 1 UNL11111111111 -0.2506 16 C -1.5522 1.6061 0.6203 C.2 1 UNL11111111111 -0.1354 17 C 2.8330 0.1749 -0.9117 C.ar 1 UNL11111111111 0.0250 18 C -2.5151 -3.0109 1.4383 C.3 1 UNL11111111111 -0.4551 19 C -3.3080 1.6936 -1.1809 C.3 1 UNL11111111111 -0.2602 20 C 3.0998 -3.8069 0.0833 C.3 1 UNL11111111111 -0.4493 21 C 2.2114 1.2135 -1.6173 C.ar 1 UNL11111111111 0.1467 22 C 3.2760 0.4172 0.3876 C.ar 1 UNL11111111111 -0.3001 23 C 2.0221 2.4879 -1.0614 C.ar 1 UNL11111111111 -0.0212 24 C -3.5695 0.2241 -1.1601 C.2 1 UNL11111111111 -0.2164 25 C 3.1059 1.6894 0.9296 C.ar 1 UNL11111111111 0.2551 26 C 2.4814 2.7254 0.2303 C.ar 1 UNL11111111111 -0.2215 27 C -1.8824 2.6288 1.6291 C.2 1 UNL11111111111 0.6511 28 C -3.3894 -0.6192 -2.1842 C.2 1 UNL11111111111 0.0490 29 C 1.3599 3.5753 -1.8330 C.3 1 UNL11111111111 -0.4462 30 C -2.8693 -0.2316 -3.5267 C.3 1 UNL11111111111 -0.4528 31 C -3.6956 -2.0767 -2.0386 C.3 1 UNL11111111111 -0.4590 32 H -0.2468 -3.4826 -0.8313 H 1 UNL11111111111 0.1478 33 H 0.7175 -4.9654 -0.8657 H 1 UNL11111111111 0.1399 34 H -0.6243 -4.9305 1.1788 H 1 UNL11111111111 0.1382 35 H 1.0637 -4.7864 1.6436 H 1 UNL11111111111 0.1380 36 H -1.2066 -1.3988 3.8596 H 1 UNL11111111111 0.1481 37 H -2.5256 -0.8824 2.8132 H 1 UNL11111111111 0.1543 38 H -0.7149 0.8527 3.0356 H 1 UNL11111111111 0.1511 39 H 0.4619 -0.2431 2.3190 H 1 UNL11111111111 0.1611 40 H 0.8460 -2.4638 2.2291 H 1 UNL11111111111 0.1470 41 H 3.9766 -1.6244 -1.1858 H 1 UNL11111111111 0.1466 42 H 3.1000 -1.0938 -2.6344 H 1 UNL11111111111 0.1694 43 H 0.9058 -1.6428 -1.5801 H 1 UNL11111111111 0.1554 44 H -0.8570 -0.3426 0.1714 H 1 UNL11111111111 0.1673 45 H -1.6517 3.0859 -0.9313 H 1 UNL11111111111 0.1447 46 H -1.1588 1.4778 -1.4803 H 1 UNL11111111111 0.1580 47 H -2.3358 -3.7665 0.6619 H 1 UNL11111111111 0.1498 48 H -3.1047 -3.4892 2.2321 H 1 UNL11111111111 0.1538 49 H -3.1472 -2.2343 0.9793 H 1 UNL11111111111 0.1590 50 H -3.5254 2.1296 -2.1754 H 1 UNL11111111111 0.1378 51 H -3.9971 2.2085 -0.4773 H 1 UNL11111111111 0.1527 52 H 4.0301 -3.3863 -0.3171 H 1 UNL11111111111 0.1495 53 H 3.1146 -3.6478 1.1728 H 1 UNL11111111111 0.1562 54 H 3.1423 -4.8908 -0.0900 H 1 UNL11111111111 0.1486 55 H 3.7421 -0.3778 0.9610 H 1 UNL11111111111 0.1640 56 H -3.9302 -0.1413 -0.1969 H 1 UNL11111111111 0.1491 57 H 2.3609 3.6985 0.7017 H 1 UNL11111111111 0.1791 58 H 1.9958 3.9297 -2.6574 H 1 UNL11111111111 0.1537 59 H 0.3906 3.2606 -2.2459 H 1 UNL11111111111 0.1547 60 H 1.1525 4.4516 -1.1976 H 1 UNL11111111111 0.1690 61 H -1.9790 -0.8202 -3.7927 H 1 UNL11111111111 0.1579 62 H -3.6209 -0.4056 -4.3094 H 1 UNL11111111111 0.1486 63 H -2.5825 0.8248 -3.5824 H 1 UNL11111111111 0.1502 64 H -2.7710 -2.6712 -2.0442 H 1 UNL11111111111 0.1559 65 H -4.3318 -2.4399 -2.8584 H 1 UNL11111111111 0.1517 66 H -4.2239 -2.3057 -1.1044 H 1 UNL11111111111 0.1488 67 H 1.4820 1.6896 -3.3739 H 1 UNL11111111111 0.3194 68 H 3.9813 1.2546 2.6258 H 1 UNL11111111111 0.3216 69 H -0.9964 4.1725 2.4924 H 1 UNL11111111111 0.3442 @BOND 1 1 21 1 2 1 67 1 3 2 25 1 4 2 68 1 5 3 27 1 6 3 69 1 7 4 27 2 8 5 6 1 9 5 10 1 10 5 32 1 11 5 33 1 12 6 11 1 13 6 34 1 14 6 35 1 15 7 8 1 16 7 9 1 17 7 36 1 18 7 37 1 19 8 11 2 20 8 18 1 21 9 14 1 22 9 38 1 23 9 39 1 24 10 13 2 25 10 20 1 26 11 40 1 27 12 13 1 28 12 17 1 29 12 41 1 30 12 42 1 31 13 43 1 32 14 16 2 33 14 44 1 34 15 16 1 35 15 19 1 36 15 45 1 37 15 46 1 38 16 27 1 39 17 21 ar 40 17 22 ar 41 18 47 1 42 18 48 1 43 18 49 1 44 19 24 1 45 19 50 1 46 19 51 1 47 20 52 1 48 20 53 1 49 20 54 1 50 21 23 ar 51 22 25 ar 52 22 55 1 53 23 26 ar 54 23 29 1 55 24 28 2 56 24 56 1 57 25 26 ar 58 26 57 1 59 28 30 1 60 28 31 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 30 62 1 66 30 63 1 67 31 64 1 68 31 65 1 69 31 66 1