@MOLECULE oleic acid 54 53 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0914 3.2485 -0.7054 C.3 1 UNL1111111111 -0.4477 2 C -1.6020 3.1307 -1.0220 C.3 1 UNL1111111111 -0.2492 3 C -0.8523 2.3581 0.0716 C.3 1 UNL1111111111 -0.2711 4 C 0.6548 2.3573 -0.2151 C.3 1 UNL1111111111 -0.2737 5 C 1.4146 1.5901 0.8723 C.3 1 UNL1111111111 -0.2812 6 C 2.9194 1.5656 0.5735 C.3 1 UNL1111111111 -0.2696 7 C 3.6271 0.5734 1.5034 C.3 1 UNL1111111111 -0.2624 8 C 5.0936 0.3371 1.1067 C.3 1 UNL1111111111 -0.2756 9 C 5.3060 -0.0138 -0.3320 C.2 1 UNL1111111111 -0.1602 10 C 4.7692 -1.0348 -1.0076 C.2 1 UNL1111111111 -0.1664 11 C 3.7691 -2.0137 -0.4844 C.3 1 UNL1111111111 -0.2773 12 C 2.3927 -1.6779 -1.0889 C.3 1 UNL1111111111 -0.2667 13 C 1.2439 -2.1534 -0.1932 C.3 1 UNL1111111111 -0.2751 14 C -0.0966 -1.6401 -0.7374 C.3 1 UNL1111111111 -0.2733 15 C -1.2153 -1.8424 0.2912 C.3 1 UNL1111111111 -0.2673 16 C -2.5393 -1.2812 -0.2390 C.3 1 UNL1111111111 -0.2591 17 C -3.6452 -1.4512 0.8076 C.3 1 UNL1111111111 -0.3476 18 C -4.9052 -0.8079 0.3268 C.2 1 UNL1111111111 0.6493 19 O -5.0633 0.2653 -0.1909 O.2 1 UNL1111111111 -0.5127 20 O -5.9675 -1.6242 0.5636 O.3 1 UNL1111111111 -0.5700 21 H -3.5666 2.2622 -0.6126 H 1 UNL1111111111 0.1605 22 H -3.6254 3.7884 -1.4959 H 1 UNL1111111111 0.1400 23 H -3.2656 3.7818 0.2344 H 1 UNL1111111111 0.1401 24 H -1.1634 4.1403 -1.1355 H 1 UNL1111111111 0.1310 25 H -1.4642 2.6288 -1.9979 H 1 UNL1111111111 0.1316 26 H -1.2320 1.3206 0.1339 H 1 UNL1111111111 0.1352 27 H -1.0516 2.8101 1.0598 H 1 UNL1111111111 0.1362 28 H 1.0303 3.3958 -0.2771 H 1 UNL1111111111 0.1381 29 H 0.8515 1.9046 -1.2052 H 1 UNL1111111111 0.1337 30 H 1.0242 0.5558 0.9374 H 1 UNL1111111111 0.1383 31 H 1.2323 2.0464 1.8622 H 1 UNL1111111111 0.1362 32 H 3.3530 2.5747 0.6834 H 1 UNL1111111111 0.1357 33 H 3.0939 1.2780 -0.4822 H 1 UNL1111111111 0.1448 34 H 3.0808 -0.3897 1.5010 H 1 UNL1111111111 0.1391 35 H 3.5843 0.9407 2.5464 H 1 UNL1111111111 0.1312 36 H 5.5141 -0.4717 1.7428 H 1 UNL1111111111 0.1442 37 H 5.6815 1.2443 1.3606 H 1 UNL1111111111 0.1388 38 H 6.0032 0.6561 -0.8420 H 1 UNL1111111111 0.1377 39 H 5.0290 -1.1956 -2.0557 H 1 UNL1111111111 0.1392 40 H 3.7274 -1.9987 0.6220 H 1 UNL1111111111 0.1463 41 H 4.0613 -3.0491 -0.7468 H 1 UNL1111111111 0.1404 42 H 2.3046 -2.1213 -2.0967 H 1 UNL1111111111 0.1360 43 H 2.3124 -0.5804 -1.2339 H 1 UNL1111111111 0.1492 44 H 1.3963 -1.7886 0.8407 H 1 UNL1111111111 0.1352 45 H 1.2357 -3.2554 -0.1271 H 1 UNL1111111111 0.1358 46 H -0.3430 -2.1560 -1.6838 H 1 UNL1111111111 0.1388 47 H -0.0143 -0.5645 -0.9927 H 1 UNL1111111111 0.1461 48 H -0.9447 -1.3446 1.2422 H 1 UNL1111111111 0.1381 49 H -1.3212 -2.9173 0.5283 H 1 UNL1111111111 0.1378 50 H -2.8194 -1.7891 -1.1819 H 1 UNL1111111111 0.1464 51 H -2.4270 -0.2075 -0.5026 H 1 UNL1111111111 0.1610 52 H -3.3468 -0.9828 1.7716 H 1 UNL1111111111 0.1791 53 H -3.8097 -2.5271 1.0360 H 1 UNL1111111111 0.1809 54 H -6.8334 -1.2468 0.2758 H 1 UNL1111111111 0.3542 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 1 18 6 32 1 19 6 33 1 20 7 8 1 21 7 34 1 22 7 35 1 23 8 9 1 24 8 36 1 25 8 37 1 26 9 10 2 27 9 38 1 28 10 11 1 29 10 39 1 30 11 12 1 31 11 40 1 32 11 41 1 33 12 13 1 34 12 42 1 35 12 43 1 36 13 14 1 37 13 44 1 38 13 45 1 39 14 15 1 40 14 46 1 41 14 47 1 42 15 16 1 43 15 48 1 44 15 49 1 45 16 17 1 46 16 50 1 47 16 51 1 48 17 18 1 49 17 52 1 50 17 53 1 51 18 19 2 52 18 20 1 53 20 54 1