@MOLECULE (5e,8e,10z)-12-oxo-5,8,10-heptadecatrienoic acid 46 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0929 1.5993 0.7862 O.2 1 UNL1111111111 -0.2850 2 O 1.9359 1.2844 -2.4525 O.3 1 UNL1111111111 -0.4859 3 O 3.7077 1.4565 -1.1168 O.2 1 UNL1111111111 -0.3528 4 C 0.2712 2.1033 0.9203 C.3 1 UNL1111111111 -0.4879 5 C -1.1040 1.4286 0.9001 C.3 1 UNL1111111111 -0.3795 6 C 1.1310 1.5333 2.0562 C.3 1 UNL1111111111 -0.1289 7 C -1.9771 2.0087 -0.2194 C.3 1 UNL1111111111 -0.4196 8 C 2.5040 2.2016 2.0914 C.3 1 UNL1111111111 -0.8456 9 C 3.1560 -1.0501 0.1197 C.3 1 UNL1111111111 -0.3048 10 C -3.3490 1.3813 -0.1375 C.2 1 UNL1111111111 0.3922 11 C 2.6939 -2.4402 0.5783 C.3 1 UNL1111111111 -0.5656 12 C 2.3196 -0.5549 -1.0630 C.3 1 UNL1111111111 -0.2264 13 C 1.2575 -2.4169 0.9916 C.2 1 UNL1111111111 -0.1259 14 C -3.7272 0.4854 -1.2549 C.2 1 UNL1111111111 -0.6037 15 C 0.3259 -3.1671 0.3971 C.2 1 UNL1111111111 -0.2765 16 C -1.1232 -3.1103 0.7679 C.3 1 UNL1111111111 -0.4665 17 C -3.4612 -0.8247 -1.2498 C.2 1 UNL1111111111 0.0109 18 C 2.7720 0.8003 -1.4912 C.2 1 UNL1111111111 0.2890 19 C -1.8835 -2.4686 -0.3490 C.2 1 UNL1111111111 -0.1303 20 C -2.7680 -1.4846 -0.1484 C.2 1 UNL1111111111 -0.2975 21 H 0.1602 3.1968 1.0473 H 1 UNL1111111111 0.2401 22 H 0.7770 1.9643 -0.0531 H 1 UNL1111111111 0.1551 23 H -0.9882 0.3357 0.7621 H 1 UNL1111111111 0.2544 24 H -1.6096 1.5634 1.8780 H 1 UNL1111111111 0.1964 25 H 1.2426 0.4394 1.9339 H 1 UNL1111111111 0.1052 26 H 0.6177 1.6781 3.0265 H 1 UNL1111111111 0.1750 27 H -1.5074 1.8378 -1.2060 H 1 UNL1111111111 0.2286 28 H -2.0660 3.1082 -0.1032 H 1 UNL1111111111 0.1642 29 H 2.4219 3.2770 2.2821 H 1 UNL1111111111 0.2383 30 H 3.1370 1.7745 2.8762 H 1 UNL1111111111 0.2541 31 H 3.0397 2.0851 1.1388 H 1 UNL1111111111 0.2479 32 H 3.0912 -0.3267 0.9594 H 1 UNL1111111111 0.1975 33 H 4.2292 -1.0779 -0.1562 H 1 UNL1111111111 0.1744 34 H 3.3225 -2.7775 1.4301 H 1 UNL1111111111 0.2552 35 H 2.8748 -3.1806 -0.2264 H 1 UNL1111111111 0.2243 36 H 1.2367 -0.5279 -0.7934 H 1 UNL1111111111 0.2365 37 H 2.3766 -1.2632 -1.9174 H 1 UNL1111111111 0.2037 38 H 1.0229 -1.7341 1.8063 H 1 UNL1111111111 0.2195 39 H -4.2460 0.9814 -2.0731 H 1 UNL1111111111 0.2664 40 H 0.5624 -3.8537 -0.4132 H 1 UNL1111111111 0.2318 41 H -1.5154 -4.1375 0.9479 H 1 UNL1111111111 0.2600 42 H -1.2785 -2.5770 1.7297 H 1 UNL1111111111 0.2083 43 H -3.7471 -1.4635 -2.0892 H 1 UNL1111111111 0.1664 44 H -1.6518 -2.8459 -1.3444 H 1 UNL1111111111 0.2070 45 H -3.0050 -1.1134 0.8514 H 1 UNL1111111111 0.2377 46 H 2.1873 2.1773 -2.7865 H 1 UNL1111111111 0.3426 @BOND 1 1 10 2 2 2 18 1 3 2 46 1 4 3 18 2 5 4 5 1 6 4 6 1 7 4 21 1 8 4 22 1 9 5 7 1 10 5 23 1 11 5 24 1 12 6 8 1 13 6 25 1 14 6 26 1 15 7 10 1 16 7 27 1 17 7 28 1 18 8 29 1 19 8 30 1 20 8 31 1 21 9 11 1 22 9 12 1 23 9 32 1 24 9 33 1 25 10 14 1 26 11 13 1 27 11 34 1 28 11 35 1 29 12 18 1 30 12 36 1 31 12 37 1 32 13 15 2 33 13 38 1 34 14 17 2 35 14 39 1 36 15 16 1 37 15 40 1 38 16 19 1 39 16 41 1 40 16 42 1 41 17 20 1 42 17 43 1 43 19 20 2 44 19 44 1 45 20 45 1