@MOLECULE (1s,4s,5r,8s,9r,10r,12r,13r)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecane 47 50 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.3452 0.5654 -1.5565 O.3 1 UNL1 -0.1525 2 O 0.4438 1.7118 1.0420 O.3 1 UNL1 -0.4358 3 O -1.4877 0.6361 0.7719 O.3 1 UNL1 -0.5007 4 O -0.0340 1.8926 -1.2056 O.3 1 UNL1 -0.1533 5 O -3.5653 -0.0594 0.2121 O.3 1 UNL1 -0.3935 6 C 0.4840 -0.2539 -0.3951 C.3 1 UNL1 0.0492 7 C 2.0047 -0.5103 -0.2575 C.3 1 UNL1 -0.1532 8 C -0.3080 -1.5275 -0.7547 C.3 1 UNL1 -0.1448 9 C 2.2842 -1.6852 0.7069 C.3 1 UNL1 -0.0873 10 C -0.0925 0.4344 0.8647 C.3 1 UNL1 0.3306 11 C -0.0064 -2.6461 0.2487 C.3 1 UNL1 -0.2779 12 C -1.7988 -1.1610 -0.8469 C.3 1 UNL1 -0.1690 13 C 2.7488 0.7527 0.2170 C.3 1 UNL1 -0.2673 14 C 1.4969 -2.9326 0.2702 C.3 1 UNL1 -0.2847 15 C 0.8138 2.3563 -0.1780 C.3 1 UNL1 0.3872 16 C 2.2884 2.0396 -0.4752 C.3 1 UNL1 -0.3379 17 C -2.2601 -0.5152 0.4697 C.3 1 UNL1 0.3245 18 C 3.7789 -2.0259 0.7436 C.3 1 UNL1 -0.4557 19 C -2.6803 -2.3572 -1.1883 C.3 1 UNL1 -0.4387 20 C 0.4696 3.8266 -0.0034 C.3 1 UNL1 -0.4805 21 C -4.0802 0.8083 1.2085 C.3 1 UNL1 -0.1827 22 H 2.3823 -0.7820 -1.2742 H 1 UNL1 0.1521 23 H 0.0239 -1.8670 -1.7697 H 1 UNL1 0.1577 24 H 1.9591 -1.3950 1.7347 H 1 UNL1 0.1350 25 H 0.1281 -0.0905 1.8185 H 1 UNL1 0.1321 26 H -0.5604 -3.5628 -0.0315 H 1 UNL1 0.1468 27 H -0.3618 -2.3798 1.2602 H 1 UNL1 0.1380 28 H -1.9146 -0.3828 -1.6528 H 1 UNL1 0.1849 29 H 3.8344 0.6194 0.0405 H 1 UNL1 0.1374 30 H 2.6349 0.8686 1.3147 H 1 UNL1 0.1541 31 H 1.7119 -3.7728 0.9558 H 1 UNL1 0.1370 32 H 1.8367 -3.2665 -0.7280 H 1 UNL1 0.1414 33 H 2.4235 1.9555 -1.5726 H 1 UNL1 0.1657 34 H 2.9276 2.8802 -0.1475 H 1 UNL1 0.1497 35 H -2.2568 -1.1803 1.3565 H 1 UNL1 0.1014 36 H 4.1653 -2.2576 -0.2546 H 1 UNL1 0.1453 37 H 3.9709 -2.8967 1.3807 H 1 UNL1 0.1427 38 H 4.3739 -1.1989 1.1457 H 1 UNL1 0.1456 39 H -2.6801 -3.1150 -0.3984 H 1 UNL1 0.1403 40 H -2.3595 -2.8378 -2.1194 H 1 UNL1 0.1456 41 H -3.7239 -2.0370 -1.3257 H 1 UNL1 0.1615 42 H -0.6219 3.9654 0.0525 H 1 UNL1 0.1784 43 H 0.8467 4.4324 -0.8336 H 1 UNL1 0.1606 44 H 0.8868 4.2090 0.9376 H 1 UNL1 0.1705 45 H -5.1057 0.9888 0.8652 H 1 UNL1 0.1377 46 H -3.5114 1.7458 1.2312 H 1 UNL1 0.1460 47 H -4.0730 0.3281 2.1903 H 1 UNL1 0.1166 @BOND 1 40 19 1 2 23 8 1 3 28 12 1 4 33 16 1 5 1 4 1 6 1 6 1 7 41 19 1 8 22 7 1 9 4 15 1 10 19 12 1 11 19 39 1 12 12 8 1 13 12 17 1 14 43 20 1 15 8 6 1 16 8 11 1 17 32 14 1 18 16 15 1 19 16 34 1 20 16 13 1 21 6 7 1 22 6 10 1 23 7 13 1 24 7 9 1 25 36 18 1 26 15 20 1 27 15 2 1 28 26 11 1 29 20 42 1 30 20 44 1 31 29 13 1 32 5 17 1 33 5 21 1 34 13 30 1 35 11 14 1 36 11 27 1 37 14 9 1 38 14 31 1 39 17 3 1 40 17 35 1 41 9 18 1 42 9 24 1 43 18 38 1 44 18 37 1 45 3 10 1 46 10 2 1 47 10 25 1 48 45 21 1 49 21 46 1 50 21 47 1