@MOLECULE 9-(3-methyl-5-pentyl-2-furyl)nonanoic acid 54 54 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7031 -0.4619 -1.2179 O.2 1 UNL1111111111 -0.2143 2 O 6.1106 -0.4129 -1.5355 O.3 1 UNL1111111111 -0.5772 3 O 5.7123 -0.4564 0.6538 O.2 1 UNL1111111111 -0.5082 4 C -1.0276 1.9886 -0.1261 C.3 1 UNL1111111111 -0.2730 5 C -0.1263 2.7937 0.8167 C.3 1 UNL1111111111 -0.2721 6 C -2.4020 2.6560 -0.2673 C.3 1 UNL1111111111 -0.2567 7 C 1.1514 2.0262 1.1795 C.3 1 UNL1111111111 -0.2701 8 C -3.3141 1.8523 -1.2127 C.3 1 UNL1111111111 -0.2759 9 C 2.0396 1.7754 -0.0459 C.3 1 UNL1111111111 -0.2660 10 C -3.5446 0.5019 -0.6770 C.ar 1 UNL1111111111 0.0751 11 C -2.1584 -2.7856 -0.9853 C.3 1 UNL1111111111 -0.2839 12 C 3.3445 1.0893 0.3723 C.3 1 UNL1111111111 -0.2627 13 C -2.9925 -1.6471 -0.5646 C.ar 1 UNL1111111111 0.1309 14 C -4.3549 -0.0588 0.2762 C.ar 1 UNL1111111111 -0.0701 15 C -0.6641 -2.4763 -0.7877 C.3 1 UNL1111111111 -0.2571 16 C -3.9943 -1.4569 0.3477 C.ar 1 UNL1111111111 -0.2906 17 C -0.3248 -2.2924 0.6962 C.3 1 UNL1111111111 -0.2730 18 C 4.1326 0.6348 -0.8586 C.3 1 UNL1111111111 -0.3463 19 C 1.1627 -1.9653 0.8744 C.3 1 UNL1111111111 -0.2521 20 C -5.3899 0.5944 1.0953 C.3 1 UNL1111111111 -0.4179 21 C 1.5059 -1.7795 2.3522 C.3 1 UNL1111111111 -0.4407 22 C 5.3553 -0.1143 -0.4417 C.2 1 UNL1111111111 0.6473 23 H -1.1498 0.9547 0.2557 H 1 UNL1111111111 0.1518 24 H -0.5541 1.8824 -1.1188 H 1 UNL1111111111 0.1374 25 H 0.1307 3.7652 0.3561 H 1 UNL1111111111 0.1336 26 H -0.6792 3.0366 1.7451 H 1 UNL1111111111 0.1357 27 H -2.2878 3.6870 -0.6489 H 1 UNL1111111111 0.1358 28 H -2.8826 2.7434 0.7259 H 1 UNL1111111111 0.1417 29 H 0.8847 1.0608 1.6539 H 1 UNL1111111111 0.1438 30 H 1.7166 2.5919 1.9443 H 1 UNL1111111111 0.1347 31 H -2.8553 1.7991 -2.2245 H 1 UNL1111111111 0.1614 32 H -4.2799 2.3834 -1.3504 H 1 UNL1111111111 0.1561 33 H 2.2549 2.7293 -0.5613 H 1 UNL1111111111 0.1363 34 H 1.4954 1.1502 -0.7798 H 1 UNL1111111111 0.1402 35 H -2.3508 -3.0264 -2.0546 H 1 UNL1111111111 0.1602 36 H -2.4386 -3.6982 -0.4173 H 1 UNL1111111111 0.1611 37 H 3.1308 0.2192 1.0285 H 1 UNL1111111111 0.1598 38 H 3.9579 1.7716 0.9921 H 1 UNL1111111111 0.1490 39 H -0.3954 -1.5625 -1.3530 H 1 UNL1111111111 0.1449 40 H -0.0562 -3.2938 -1.2183 H 1 UNL1111111111 0.1384 41 H -4.4421 -2.1700 1.0019 H 1 UNL1111111111 0.1694 42 H -0.5867 -3.2031 1.2650 H 1 UNL1111111111 0.1386 43 H -0.9452 -1.4822 1.1273 H 1 UNL1111111111 0.1446 44 H 4.4135 1.5032 -1.4936 H 1 UNL1111111111 0.1805 45 H 3.5067 -0.0099 -1.5154 H 1 UNL1111111111 0.1826 46 H 1.7844 -2.7713 0.4416 H 1 UNL1111111111 0.1338 47 H 1.4155 -1.0479 0.3081 H 1 UNL1111111111 0.1355 48 H -5.4875 1.6656 0.8705 H 1 UNL1111111111 0.1490 49 H -6.3773 0.1343 0.9341 H 1 UNL1111111111 0.1566 50 H -5.1635 0.5051 2.1695 H 1 UNL1111111111 0.1573 51 H 1.2956 -2.6871 2.9288 H 1 UNL1111111111 0.1428 52 H 2.5689 -1.5469 2.4885 H 1 UNL1111111111 0.1448 53 H 0.9271 -0.9645 2.8008 H 1 UNL1111111111 0.1416 54 H 6.9341 -0.9150 -1.3267 H 1 UNL1111111111 0.3554 @BOND 1 1 10 ar 2 1 13 ar 3 2 22 1 4 2 54 1 5 3 22 2 6 4 5 1 7 4 6 1 8 4 23 1 9 4 24 1 10 5 7 1 11 5 25 1 12 5 26 1 13 6 8 1 14 6 27 1 15 6 28 1 16 7 9 1 17 7 29 1 18 7 30 1 19 8 10 1 20 8 31 1 21 8 32 1 22 9 12 1 23 9 33 1 24 9 34 1 25 10 14 ar 26 11 13 1 27 11 15 1 28 11 35 1 29 11 36 1 30 12 18 1 31 12 37 1 32 12 38 1 33 13 16 ar 34 14 16 ar 35 14 20 1 36 15 17 1 37 15 39 1 38 15 40 1 39 16 41 1 40 17 19 1 41 17 42 1 42 17 43 1 43 18 22 1 44 18 44 1 45 18 45 1 46 19 21 1 47 19 46 1 48 19 47 1 49 20 48 1 50 20 49 1 51 20 50 1 52 21 51 1 53 21 52 1 54 21 53 1