@MOLECULE ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate 59 59 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7524 -0.2011 0.5470 C.ar 1 UNL111111111 -0.0051 2 C -3.0095 0.4280 0.4286 C.ar 1 UNL111111111 0.1642 3 C -3.1258 1.7573 0.0331 C.ar 1 UNL111111111 0.0656 4 C -1.9490 2.4877 -0.2426 C.ar 1 UNL111111111 0.1750 5 C -0.7061 1.8801 -0.1266 C.ar 1 UNL111111111 -0.2688 6 C -0.6035 0.5370 0.2650 C.ar 1 UNL111111111 -0.1069 7 C -1.7424 -1.6361 0.9556 C.3 1 UNL111111111 -0.3409 8 C -1.6341 -2.5242 -0.2506 C.2 1 UNL111111111 0.6360 9 O -1.6897 -2.2237 -1.4150 O.2 1 UNL111111111 -0.5222 10 O -1.5076 -3.8121 0.1594 O.3 1 UNL111111111 -0.4387 11 C -1.3765 -4.7951 -0.8775 C.3 1 UNL111111111 0.0107 12 C -1.1890 -6.1046 -0.1276 C.3 1 UNL111111111 -0.4631 13 C 0.7454 -0.0946 0.3544 C.2 1 UNL111111111 0.4872 14 C 1.9622 0.7559 0.0744 C.3 1 UNL111111111 -0.3741 15 C 3.2446 -0.0583 0.2765 C.3 1 UNL111111111 -0.2493 16 C 4.4845 0.7964 -0.0057 C.3 1 UNL111111111 -0.2775 17 C 5.7602 -0.0293 0.2043 C.3 1 UNL111111111 -0.2743 18 C 7.0103 0.8100 -0.0860 C.3 1 UNL111111111 -0.2746 19 C 8.2819 -0.0234 0.1245 C.3 1 UNL111111111 -0.2498 20 C 9.5336 0.8051 -0.1642 C.3 1 UNL111111111 -0.4406 21 O 0.8783 -1.2594 0.6454 O.2 1 UNL111111111 -0.4583 22 O -4.1071 -0.2955 0.8110 O.3 1 UNL111111111 -0.3345 23 O -4.3699 2.2726 -0.1980 O.3 1 UNL111111111 -0.3020 24 O -2.1789 3.7771 -0.6031 O.3 1 UNL111111111 -0.2858 25 C -4.9727 -0.6159 -0.2795 C.3 1 UNL111111111 -0.1920 26 C -4.7395 3.2829 0.7401 C.3 1 UNL111111111 -0.2023 27 C -1.0417 4.5627 -0.9378 C.3 1 UNL111111111 -0.2096 28 H 0.1909 2.4501 -0.3521 H 1 UNL111111111 0.1683 29 H -0.9106 -1.8618 1.6698 H 1 UNL111111111 0.2131 30 H -2.2930 -4.7761 -1.4923 H 1 UNL111111111 0.1290 31 H -0.5065 -4.5308 -1.5048 H 1 UNL111111111 0.1351 32 H -0.3074 -6.0621 0.5265 H 1 UNL111111111 0.1613 33 H -2.0511 -6.3242 0.5150 H 1 UNL111111111 0.1568 34 H -1.0575 -6.9419 -0.8210 H 1 UNL111111111 0.1499 35 H 1.9182 1.1381 -0.9660 H 1 UNL111111111 0.1675 36 H 1.9682 1.6430 0.7381 H 1 UNL111111111 0.1618 37 H 3.2782 -0.4612 1.3079 H 1 UNL111111111 0.1494 38 H 3.2312 -0.9517 -0.3800 H 1 UNL111111111 0.1548 39 H 4.4535 1.1854 -1.0403 H 1 UNL111111111 0.1352 40 H 4.4967 1.6836 0.6538 H 1 UNL111111111 0.1327 41 H 5.7955 -0.4143 1.2407 H 1 UNL111111111 0.1383 42 H 5.7443 -0.9225 -0.4486 H 1 UNL111111111 0.1402 43 H 6.9784 1.1956 -1.1216 H 1 UNL111111111 0.1355 44 H 7.0310 1.7011 0.5679 H 1 UNL111111111 0.1345 45 H 8.3143 -0.4067 1.1620 H 1 UNL111111111 0.1343 46 H 8.2610 -0.9165 -0.5284 H 1 UNL111111111 0.1350 47 H 9.5437 1.1685 -1.1978 H 1 UNL111111111 0.1421 48 H 9.5962 1.6791 0.4934 H 1 UNL111111111 0.1417 49 H 10.4440 0.2143 -0.0142 H 1 UNL111111111 0.1409 50 H -5.4495 0.2897 -0.6701 H 1 UNL111111111 0.1455 51 H -4.4223 -1.1415 -1.0683 H 1 UNL111111111 0.1427 52 H -5.7111 -1.2741 0.1926 H 1 UNL111111111 0.1441 53 H -4.0879 4.1575 0.6489 H 1 UNL111111111 0.1382 54 H -5.7626 3.5265 0.4282 H 1 UNL111111111 0.1485 55 H -4.7271 2.8856 1.7594 H 1 UNL111111111 0.1336 56 H -0.3796 4.6846 -0.0755 H 1 UNL111111111 0.1332 57 H -0.5138 4.1421 -1.7997 H 1 UNL111111111 0.1397 58 H -1.5010 5.5237 -1.2069 H 1 UNL111111111 0.1504 59 H -2.6675 -1.9061 1.5233 H 1 UNL111111111 0.1984 @BOND 1 1 2 ar 2 1 6 ar 3 1 7 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 28 1 12 6 13 1 13 7 8 1 14 7 29 1 15 7 59 1 16 8 9 2 17 8 10 1 18 10 11 1 19 11 12 1 20 11 30 1 21 11 31 1 22 12 32 1 23 12 33 1 24 12 34 1 25 13 14 1 26 13 21 2 27 14 15 1 28 14 35 1 29 14 36 1 30 15 16 1 31 15 37 1 32 15 38 1 33 16 17 1 34 16 39 1 35 16 40 1 36 17 18 1 37 17 41 1 38 17 42 1 39 18 19 1 40 18 43 1 41 18 44 1 42 19 20 1 43 19 45 1 44 19 46 1 45 20 47 1 46 20 48 1 47 20 49 1 48 22 25 1 49 23 26 1 50 24 27 1 51 25 50 1 52 25 51 1 53 25 52 1 54 26 53 1 55 26 54 1 56 26 55 1 57 27 56 1 58 27 57 1 59 27 58 1