@MOLECULE (8z)-8-octadecenoic acid 54 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -9.2724 -0.9840 0.7778 O.3 1 UNL111111111 -0.5751 2 O -8.0231 -2.1416 -0.6563 O.2 1 UNL111111111 -0.5060 3 C 4.3053 -0.4996 0.4093 C.3 1 UNL111111111 -0.2729 4 C 5.7249 0.0787 0.3588 C.3 1 UNL111111111 -0.2715 5 C 3.2911 0.5866 0.7882 C.3 1 UNL111111111 -0.2705 6 C 6.7393 -1.0075 -0.0210 C.3 1 UNL111111111 -0.2744 7 C 1.8691 0.0099 0.7973 C.3 1 UNL111111111 -0.2590 8 C 8.1597 -0.4300 -0.0681 C.3 1 UNL111111111 -0.2725 9 C 0.8309 1.0571 1.2327 C.3 1 UNL111111111 -0.2814 10 C -3.4696 0.4189 -0.7554 C.3 1 UNL111111111 -0.2720 11 C -2.4343 1.5087 -0.4574 C.3 1 UNL111111111 -0.2655 12 C -4.7869 0.7027 -0.0221 C.3 1 UNL111111111 -0.2699 13 C -1.0927 1.1811 -1.1332 C.3 1 UNL111111111 -0.2776 14 C 9.1774 -1.5173 -0.4381 C.3 1 UNL111111111 -0.2511 15 C -5.8144 -0.3891 -0.3392 C.3 1 UNL111111111 -0.2566 16 C 0.7549 2.1772 0.2451 C.2 1 UNL111111111 -0.1543 17 C -0.0861 2.2322 -0.7919 C.2 1 UNL111111111 -0.1720 18 C -7.1323 -0.1228 0.3922 C.3 1 UNL111111111 -0.3485 19 C 10.5957 -0.9476 -0.4719 C.3 1 UNL111111111 -0.4398 20 C -8.1223 -1.1964 0.0795 C.2 1 UNL111111111 0.6468 21 H 4.0409 -0.9384 -0.5711 H 1 UNL111111111 0.1370 22 H 4.2604 -1.3311 1.1369 H 1 UNL111111111 0.1356 23 H 5.7697 0.9097 -0.3696 H 1 UNL111111111 0.1370 24 H 5.9897 0.5186 1.3383 H 1 UNL111111111 0.1359 25 H 3.3515 1.4285 0.0724 H 1 UNL111111111 0.1405 26 H 3.5379 1.0114 1.7782 H 1 UNL111111111 0.1358 27 H 6.4760 -1.4451 -1.0020 H 1 UNL111111111 0.1366 28 H 6.6927 -1.8399 0.7053 H 1 UNL111111111 0.1359 29 H 1.6128 -0.3720 -0.2085 H 1 UNL111111111 0.1394 30 H 1.8214 -0.8608 1.4781 H 1 UNL111111111 0.1336 31 H 8.2088 0.3976 -0.7998 H 1 UNL111111111 0.1365 32 H 8.4214 0.0148 0.9098 H 1 UNL111111111 0.1363 33 H 1.0885 1.4480 2.2376 H 1 UNL111111111 0.1417 34 H -0.1570 0.5682 1.3568 H 1 UNL111111111 0.1439 35 H -3.6472 0.3545 -1.8457 H 1 UNL111111111 0.1397 36 H -3.0752 -0.5702 -0.4544 H 1 UNL111111111 0.1394 37 H -2.8004 2.4928 -0.8043 H 1 UNL111111111 0.1381 38 H -2.2868 1.6105 0.6342 H 1 UNL111111111 0.1394 39 H -5.1775 1.6947 -0.3166 H 1 UNL111111111 0.1378 40 H -4.6081 0.7571 1.0682 H 1 UNL111111111 0.1379 41 H -0.7442 0.1760 -0.8219 H 1 UNL111111111 0.1465 42 H -1.2268 1.1155 -2.2315 H 1 UNL111111111 0.1419 43 H 9.1220 -2.3504 0.2877 H 1 UNL111111111 0.1334 44 H 8.9223 -1.9548 -1.4217 H 1 UNL111111111 0.1336 45 H -5.4170 -1.3851 -0.0579 H 1 UNL111111111 0.1530 46 H -5.9907 -0.4468 -1.4323 H 1 UNL111111111 0.1538 47 H 1.4667 2.9829 0.4265 H 1 UNL111111111 0.1399 48 H -0.0862 3.0891 -1.4652 H 1 UNL111111111 0.1403 49 H -7.5507 0.8686 0.1095 H 1 UNL111111111 0.1814 50 H -6.9725 -0.0623 1.4914 H 1 UNL111111111 0.1816 51 H 10.8884 -0.5443 0.5039 H 1 UNL111111111 0.1421 52 H 11.3266 -1.7173 -0.7428 H 1 UNL111111111 0.1400 53 H 10.6842 -0.1371 -1.2037 H 1 UNL111111111 0.1423 54 H -9.9700 -1.6627 0.6114 H 1 UNL111111111 0.3559 @BOND 1 1 20 1 2 1 54 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 8 1 15 6 27 1 16 6 28 1 17 7 9 1 18 7 29 1 19 7 30 1 20 8 14 1 21 8 31 1 22 8 32 1 23 9 16 1 24 9 33 1 25 9 34 1 26 10 11 1 27 10 12 1 28 10 35 1 29 10 36 1 30 11 13 1 31 11 37 1 32 11 38 1 33 12 15 1 34 12 39 1 35 12 40 1 36 13 17 1 37 13 41 1 38 13 42 1 39 14 19 1 40 14 43 1 41 14 44 1 42 15 18 1 43 15 45 1 44 15 46 1 45 16 17 2 46 16 47 1 47 17 48 1 48 18 20 1 49 18 49 1 50 18 50 1 51 19 51 1 52 19 52 1 53 19 53 1