@MOLECULE 1,4-naphthalenedione, 2-(3-hydroperoxy-3,7,11,15-tetramethyl-1-hexadecenyl)-3-methyl- 81 82 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.9845 -2.1999 0.2075 O.3 1 UNL1 -0.1290 2 O -3.0316 -3.0976 0.5346 O.3 1 UNL1 -0.3064 3 O -5.7435 -1.4230 -0.7620 O.2 1 UNL1 -0.4273 4 O -8.0594 3.1949 0.4614 O.2 1 UNL1 -0.4029 5 C 2.8797 -0.7799 0.4775 C.3 1 UNL1 -0.0791 6 C 7.9051 -0.1320 0.0773 C.3 1 UNL1 -0.0789 7 C 4.0151 0.0123 -0.2030 C.3 1 UNL1 -0.2917 8 C 6.5132 0.2521 -0.4639 C.3 1 UNL1 -0.2904 9 C 5.3854 -0.3400 0.3905 C.3 1 UNL1 -0.2692 10 C 1.5277 -0.1265 0.1238 C.3 1 UNL1 -0.2898 11 C 8.9783 0.6906 -0.6651 C.3 1 UNL1 -0.2898 12 C 0.3665 -0.7836 0.8793 C.3 1 UNL1 -0.2636 13 C 10.3514 0.5711 0.0078 C.3 1 UNL1 -0.2703 14 C -0.9679 -0.1304 0.5023 C.3 1 UNL1 -0.3032 15 C 2.9092 -2.2449 0.0251 C.3 1 UNL1 -0.4511 16 C 8.1598 -1.6335 -0.1030 C.3 1 UNL1 -0.4505 17 C 11.4150 1.3356 -0.7904 C.3 1 UNL1 -0.2895 18 C -2.1755 -0.9828 0.9462 C.3 1 UNL1 0.1783 19 C 12.8150 1.1773 -0.1664 C.3 1 UNL1 -0.0594 20 C -2.1864 -1.2792 2.4400 C.3 1 UNL1 -0.4772 21 C -3.4466 -0.3662 0.4272 C.2 1 UNL1 -0.1669 22 C 13.7752 2.2034 -0.7835 C.3 1 UNL1 -0.4574 23 C 13.3598 -0.2389 -0.3889 C.3 1 UNL1 -0.4532 24 C -4.4622 0.0656 1.1798 C.2 1 UNL1 -0.1568 25 C -5.7173 0.5156 0.5848 C.2 1 UNL1 -0.1237 26 C -6.3030 1.6841 0.9007 C.2 1 UNL1 -0.0273 27 C -6.3286 -0.4328 -0.3871 C.2 1 UNL1 0.4572 28 C -7.6918 -0.1222 -0.8788 C.ar 1 UNL1 -0.1230 29 C -7.5976 2.0923 0.2825 C.2 1 UNL1 0.4269 30 C -8.3013 1.0955 -0.5599 C.ar 1 UNL1 -0.1211 31 C -5.7201 2.6414 1.8719 C.3 1 UNL1 -0.4437 32 C -8.3588 -1.0519 -1.6710 C.ar 1 UNL1 -0.0921 33 C -9.5758 1.3829 -1.0398 C.ar 1 UNL1 -0.0965 34 C -9.6407 -0.7646 -2.1463 C.ar 1 UNL1 -0.1356 35 C -10.2457 0.4486 -1.8337 C.ar 1 UNL1 -0.1329 36 H -3.5008 -0.3495 -0.6662 H 1 UNL1 0.1668 37 H -4.4312 0.0792 2.2705 H 1 UNL1 0.1641 38 H -3.7684 -2.7665 -0.0448 H 1 UNL1 0.2807 39 H 3.0205 -0.7375 1.5829 H 1 UNL1 0.1302 40 H 7.9490 0.1161 1.1639 H 1 UNL1 0.1311 41 H 3.8377 1.0983 -0.0978 H 1 UNL1 0.1337 42 H 4.0070 -0.1896 -1.2902 H 1 UNL1 0.1401 43 H 6.4142 -0.0888 -1.5110 H 1 UNL1 0.1390 44 H 6.4133 1.3533 -0.4933 H 1 UNL1 0.1349 45 H 5.4989 -1.4391 0.4541 H 1 UNL1 0.1404 46 H 5.4576 0.0309 1.4289 H 1 UNL1 0.1336 47 H 1.3572 -0.1935 -0.9668 H 1 UNL1 0.1406 48 H 1.5616 0.9531 0.3619 H 1 UNL1 0.1330 49 H 8.6779 1.7545 -0.7013 H 1 UNL1 0.1351 50 H 9.0418 0.3584 -1.7175 H 1 UNL1 0.1389 51 H 0.5353 -0.7127 1.9695 H 1 UNL1 0.1363 52 H 0.3320 -1.8679 0.6478 H 1 UNL1 0.1573 53 H 10.6397 -0.4937 0.0931 H 1 UNL1 0.1391 54 H 10.3025 0.9557 1.0430 H 1 UNL1 0.1344 55 H -1.0134 0.0201 -0.5950 H 1 UNL1 0.1524 56 H -1.0472 0.8751 0.9536 H 1 UNL1 0.1485 57 H 2.6707 -2.3389 -1.0399 H 1 UNL1 0.1460 58 H 2.1853 -2.8521 0.5799 H 1 UNL1 0.1451 59 H 3.8959 -2.6940 0.1818 H 1 UNL1 0.1421 60 H 8.1268 -1.9203 -1.1594 H 1 UNL1 0.1443 61 H 7.4119 -2.2337 0.4259 H 1 UNL1 0.1414 62 H 9.1416 -1.9224 0.2871 H 1 UNL1 0.1417 63 H 11.1456 2.4073 -0.8355 H 1 UNL1 0.1361 64 H 11.4298 0.9841 -1.8382 H 1 UNL1 0.1388 65 H 12.7439 1.3684 0.9311 H 1 UNL1 0.1284 66 H -1.3091 -1.8753 2.7255 H 1 UNL1 0.1642 67 H -3.0646 -1.8805 2.7145 H 1 UNL1 0.1657 68 H -2.1854 -0.3658 3.0403 H 1 UNL1 0.1457 69 H 13.8541 2.0744 -1.8681 H 1 UNL1 0.1443 70 H 14.7831 2.1045 -0.3670 H 1 UNL1 0.1423 71 H 13.4409 3.2285 -0.5948 H 1 UNL1 0.1408 72 H 13.4332 -0.4755 -1.4556 H 1 UNL1 0.1442 73 H 12.7140 -0.9939 0.0719 H 1 UNL1 0.1419 74 H 14.3589 -0.3522 0.0442 H 1 UNL1 0.1408 75 H -4.6386 2.7802 1.7197 H 1 UNL1 0.1674 76 H -5.8596 2.2923 2.9080 H 1 UNL1 0.1680 77 H -6.1844 3.6413 1.8108 H 1 UNL1 0.1802 78 H -7.8744 -2.0007 -1.9191 H 1 UNL1 0.1780 79 H -10.0446 2.3397 -0.7947 H 1 UNL1 0.1760 80 H -10.1632 -1.4935 -2.7649 H 1 UNL1 0.1570 81 H -11.2437 0.6746 -2.2084 H 1 UNL1 0.1567 @BOND 1 80 34 1 2 81 35 1 3 34 35 ar 4 34 32 ar 5 78 32 1 6 69 22 1 7 64 17 1 8 35 33 ar 9 50 11 1 10 32 28 ar 11 43 8 1 12 72 23 1 13 42 7 1 14 60 16 1 15 57 15 1 16 33 79 1 17 33 30 ar 18 47 10 1 19 28 30 ar 20 28 27 1 21 63 17 1 22 17 19 1 23 17 13 1 24 22 71 1 25 22 70 1 26 22 19 1 27 3 27 2 28 49 11 1 29 36 21 1 30 11 13 1 31 11 6 1 32 55 14 1 33 30 29 1 34 44 8 1 35 8 6 1 36 8 9 1 37 23 19 1 38 23 74 1 39 23 73 1 40 27 25 1 41 7 41 1 42 7 9 1 43 7 5 1 44 19 65 1 45 16 6 1 46 16 62 1 47 16 61 1 48 38 2 1 49 13 53 1 50 13 54 1 51 15 59 1 52 15 5 1 53 15 58 1 54 6 40 1 55 10 48 1 56 10 5 1 57 10 12 1 58 1 2 1 59 1 18 1 60 29 4 2 61 29 26 1 62 9 45 1 63 9 46 1 64 21 18 1 65 21 24 2 66 5 39 1 67 14 12 1 68 14 18 1 69 14 56 1 70 25 26 2 71 25 24 1 72 52 12 1 73 12 51 1 74 26 31 1 75 18 20 1 76 24 37 1 77 75 31 1 78 77 31 1 79 31 76 1 80 20 67 1 81 20 66 1 82 20 68 1