@MOLECULE 2(5h)-furanone, 5-(7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,5-nonadienyl)-4-(hydroxymethyl)- 68 69 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3667 3.8984 -0.7928 O.3 1 UNL1111111111 -0.5846 2 O 1.7245 -1.5055 -0.9057 O.3 1 UNL1111111111 -0.4008 3 O 3.7520 3.6521 1.1018 O.3 1 UNL1111111111 -0.5445 4 O 5.5355 -0.2851 -0.0571 O.3 1 UNL1111111111 -0.5521 5 O 1.1047 -3.5303 -1.6354 O.2 1 UNL1111111111 -0.4187 6 C -2.2266 -1.1466 1.3816 C.3 1 UNL1111111111 0.1134 7 C -2.9235 -0.8045 0.0832 C.2 1 UNL1111111111 -0.0687 8 C -3.1038 -2.0688 2.2632 C.3 1 UNL1111111111 -0.2891 9 C -3.6956 -3.2142 1.4421 C.3 1 UNL1111111111 -0.2666 10 C -3.9715 -1.5025 -0.3847 C.2 1 UNL1111111111 -0.0025 11 C -4.6086 -2.6417 0.3533 C.3 1 UNL1111111111 -0.2766 12 C -2.3304 0.3271 -0.7090 C.3 1 UNL1111111111 -0.2713 13 C -1.9266 0.1163 2.2125 C.3 1 UNL1111111111 -0.4673 14 C -0.9060 -1.8612 1.0421 C.3 1 UNL1111111111 -0.4696 15 C -3.1368 1.6142 -0.4976 C.3 1 UNL1111111111 -0.2954 16 C -2.3764 2.8805 -0.9395 C.3 1 UNL1111111111 0.3339 17 C -4.6160 -1.2027 -1.7021 C.3 1 UNL1111111111 -0.4523 18 C -1.9515 2.8451 -2.4101 C.3 1 UNL1111111111 -0.5037 19 C -1.2504 3.1888 0.0104 C.2 1 UNL1111111111 -0.2550 20 C 0.0122 2.8018 -0.1735 C.2 1 UNL1111111111 -0.1258 21 C 1.1008 3.0906 0.8113 C.3 1 UNL1111111111 -0.2913 22 C 2.1289 1.9974 0.7934 C.2 1 UNL1111111111 0.0005 23 C 2.9337 -0.8734 -0.4372 C.3 1 UNL1111111111 0.1221 24 C 2.7062 -0.4390 1.0112 C.3 1 UNL1111111111 -0.3009 25 C 1.7816 0.7304 1.0495 C.2 1 UNL1111111111 -0.1970 26 C 3.9990 -1.9472 -0.5770 C.2 1 UNL1111111111 0.0043 27 C 3.5223 2.4156 0.4337 C.3 1 UNL1111111111 -0.0241 28 C 3.4343 -3.0751 -1.0338 C.2 1 UNL1111111111 -0.3371 29 C 5.4177 -1.6899 -0.2447 C.3 1 UNL1111111111 -0.0111 30 C 1.9857 -2.8253 -1.2423 C.2 1 UNL1111111111 0.5900 31 H -3.9215 -1.4784 2.7174 H 1 UNL1111111111 0.1380 32 H -2.5066 -2.4636 3.1029 H 1 UNL1111111111 0.1308 33 H -4.2576 -3.9077 2.0918 H 1 UNL1111111111 0.1265 34 H -2.8874 -3.8139 0.9815 H 1 UNL1111111111 0.1435 35 H -4.8902 -3.4489 -0.3525 H 1 UNL1111111111 0.1399 36 H -5.5597 -2.2885 0.8043 H 1 UNL1111111111 0.1438 37 H -1.2691 0.4879 -0.4270 H 1 UNL1111111111 0.1514 38 H -2.2962 0.0651 -1.7862 H 1 UNL1111111111 0.1443 39 H -1.4126 -0.1386 3.1436 H 1 UNL1111111111 0.1398 40 H -1.2921 0.8243 1.6669 H 1 UNL1111111111 0.1521 41 H -2.8501 0.6455 2.4704 H 1 UNL1111111111 0.1462 42 H -0.3643 -2.1553 1.9432 H 1 UNL1111111111 0.1344 43 H -1.0870 -2.7643 0.4460 H 1 UNL1111111111 0.1568 44 H -0.2451 -1.2272 0.4380 H 1 UNL1111111111 0.1586 45 H -3.4215 1.7201 0.5683 H 1 UNL1111111111 0.1598 46 H -4.0992 1.5666 -1.0434 H 1 UNL1111111111 0.1550 47 H -5.5571 -1.7460 -1.8479 H 1 UNL1111111111 0.1439 48 H -4.8489 -0.1339 -1.8099 H 1 UNL1111111111 0.1553 49 H -3.9487 -1.4796 -2.5318 H 1 UNL1111111111 0.1562 50 H -2.8337 2.7786 -3.0593 H 1 UNL1111111111 0.1606 51 H -1.3989 3.7463 -2.6913 H 1 UNL1111111111 0.1451 52 H -1.3158 1.9804 -2.6286 H 1 UNL1111111111 0.1604 53 H -1.5703 3.7378 0.8957 H 1 UNL1111111111 0.1616 54 H -3.0187 4.7667 -1.0571 H 1 UNL1111111111 0.3142 55 H 0.3311 2.2522 -1.0597 H 1 UNL1111111111 0.1516 56 H 1.5609 4.0797 0.5769 H 1 UNL1111111111 0.1785 57 H 0.7048 3.2153 1.8429 H 1 UNL1111111111 0.1648 58 H 3.1006 -0.0161 -1.1251 H 1 UNL1111111111 0.1674 59 H 3.6814 -0.1991 1.4893 H 1 UNL1111111111 0.1687 60 H 2.2869 -1.2850 1.5976 H 1 UNL1111111111 0.1647 61 H 0.7429 0.4762 1.2841 H 1 UNL1111111111 0.1749 62 H 4.2916 1.6900 0.7610 H 1 UNL1111111111 0.1292 63 H 3.6180 2.5798 -0.6585 H 1 UNL1111111111 0.1240 64 H 3.8649 -4.0327 -1.2505 H 1 UNL1111111111 0.1863 65 H 5.7155 -2.1969 0.6984 H 1 UNL1111111111 0.1440 66 H 6.0990 -2.0077 -1.0608 H 1 UNL1111111111 0.1398 67 H 4.6667 3.9503 0.9449 H 1 UNL1111111111 0.3071 68 H 6.4760 -0.0360 0.0436 H 1 UNL1111111111 0.3227 @BOND 1 1 16 1 2 1 54 1 3 2 23 1 4 2 30 1 5 3 27 1 6 3 67 1 7 4 29 1 8 4 68 1 9 5 30 2 10 6 7 1 11 6 8 1 12 6 13 1 13 6 14 1 14 7 10 2 15 7 12 1 16 8 9 1 17 8 31 1 18 8 32 1 19 9 11 1 20 9 33 1 21 9 34 1 22 10 11 1 23 10 17 1 24 11 35 1 25 11 36 1 26 12 15 1 27 12 37 1 28 12 38 1 29 13 39 1 30 13 40 1 31 13 41 1 32 14 42 1 33 14 43 1 34 14 44 1 35 15 16 1 36 15 45 1 37 15 46 1 38 16 18 1 39 16 19 1 40 17 47 1 41 17 48 1 42 17 49 1 43 18 50 1 44 18 51 1 45 18 52 1 46 19 20 2 47 19 53 1 48 20 21 1 49 20 55 1 50 21 22 1 51 21 56 1 52 21 57 1 53 22 25 2 54 22 27 1 55 23 24 1 56 23 26 1 57 23 58 1 58 24 25 1 59 24 59 1 60 24 60 1 61 25 61 1 62 26 28 2 63 26 29 1 64 27 62 1 65 27 63 1 66 28 30 1 67 28 64 1 68 29 65 1 69 29 66 1