@MOLECULE (9e,12e,15e)-9,12,15-octadecatrien-6-ynoic acid 45 44 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 5.4010 -0.5240 -1.5907 O.co2 1 UNL1 -0.1366 2 O 5.0941 -0.4735 0.6245 O.co2 1 UNL1 -0.4498 3 C 2.4730 -1.3402 0.3876 C.3 1 UNL1 -0.2539 4 C 1.0173 -1.6592 0.0373 C.3 1 UNL1 -0.2581 5 C 3.2862 -1.1071 -0.8873 C.3 1 UNL1 -0.3300 6 C 0.1435 -1.6253 1.3064 C.3 1 UNL1 -0.2362 7 C 4.6952 -0.6667 -0.4978 C.2 1 UNL1 0.4919 8 C -1.2176 -1.9264 0.9770 C.1 1 UNL1 -0.1146 9 C -1.3060 1.4600 -0.2788 C.3 1 UNL1 -0.2992 10 C -4.2029 0.5320 -0.1046 C.3 1 UNL1 -0.2890 11 C -3.7269 -2.4349 0.3080 C.3 1 UNL1 -0.2348 12 C -2.4908 2.2618 -0.7192 C.2 1 UNL1 -0.1441 13 C -3.7619 1.8568 -0.6450 C.2 1 UNL1 -0.1685 14 C -4.2455 -0.4896 -1.1964 C.2 1 UNL1 -0.1275 15 C -0.8768 1.9074 1.0824 C.2 1 UNL1 -0.1485 16 C 1.5688 2.1547 0.5406 C.3 1 UNL1 -0.2561 17 C -4.0381 -1.7975 -1.0179 C.2 1 UNL1 -0.1800 18 C -2.3674 -2.1685 0.6805 C.1 1 UNL1 -0.0993 19 C 0.3758 2.2031 1.4414 C.2 1 UNL1 -0.1734 20 C 1.7325 3.4895 -0.1924 C.3 1 UNL1 -0.4280 21 H 2.9179 -2.1602 0.9855 H 1 UNL1 0.1551 22 H 2.5288 -0.4470 1.0453 H 1 UNL1 0.1624 23 H 0.6202 -0.9341 -0.6991 H 1 UNL1 0.1423 24 H 0.9405 -2.6521 -0.4445 H 1 UNL1 0.1455 25 H 2.8160 -0.3274 -1.5213 H 1 UNL1 0.1742 26 H 3.3277 -2.0271 -1.5037 H 1 UNL1 0.1734 27 H 0.5384 -2.3414 2.0634 H 1 UNL1 0.1626 28 H 0.2132 -0.6162 1.7856 H 1 UNL1 0.1699 29 H -0.4902 1.5565 -1.0256 H 1 UNL1 0.1517 30 H -1.5390 0.3687 -0.2514 H 1 UNL1 0.1695 31 H -5.2100 0.6174 0.3612 H 1 UNL1 0.1549 32 H -3.5343 0.2064 0.7242 H 1 UNL1 0.1651 33 H -4.4319 -2.0629 1.0927 H 1 UNL1 0.1664 34 H -3.9113 -3.5362 0.2629 H 1 UNL1 0.1625 35 H -2.2376 3.2467 -1.1130 H 1 UNL1 0.1437 36 H -4.5736 2.4940 -0.9948 H 1 UNL1 0.1432 37 H -1.6960 1.9781 1.8002 H 1 UNL1 0.1454 38 H -4.4649 -0.0875 -2.1867 H 1 UNL1 0.1481 39 H 1.4832 1.3285 -0.1932 H 1 UNL1 0.1372 40 H 2.4858 1.9366 1.1271 H 1 UNL1 0.1429 41 H -4.0732 -2.4930 -1.8541 H 1 UNL1 0.1467 42 H 0.5976 2.5299 2.4574 H 1 UNL1 0.1431 43 H 1.8455 4.3195 0.5146 H 1 UNL1 0.1458 44 H 2.6147 3.4827 -0.8403 H 1 UNL1 0.1386 45 H 0.8577 3.7103 -0.8150 H 1 UNL1 0.1456 @BOND 1 38 14 1 2 41 17 1 3 1 7 ar 4 25 5 1 5 26 5 1 6 14 17 2 7 14 10 1 8 35 12 1 9 29 9 1 10 17 11 1 11 36 13 1 12 5 7 1 13 5 3 1 14 44 20 1 15 45 20 1 16 12 13 2 17 12 9 1 18 23 4 1 19 13 10 1 20 7 2 ar 21 24 4 1 22 9 30 1 23 9 15 1 24 39 16 1 25 20 43 1 26 20 16 1 27 10 31 1 28 10 32 1 29 4 3 1 30 4 6 1 31 34 11 1 32 11 18 1 33 11 33 1 34 3 21 1 35 3 22 1 36 16 40 1 37 16 19 1 38 18 8 3 39 8 6 1 40 15 19 2 41 15 37 1 42 6 28 1 43 6 27 1 44 19 42 1