@MOLECULE (1r,2r,6s,7s,8r,10s,11s,12r,14s,16r,18r)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0~1,11~.0~2,6~.0~8,10~.0~12,16~]nonadec-3-en-5-one 65 71 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.3082 -0.8512 1.9104 C.3 1 UNL1 0.0500 2 C -2.1142 0.2097 0.2040 C.3 1 UNL1 0.5927 3 C 0.9030 -1.2557 1.5710 C.3 1 UNL1 0.0285 4 C 0.1606 0.0600 -0.6001 C.3 1 UNL1 0.3232 5 C 2.7161 0.2218 -0.3891 C.3 1 UNL1 0.1157 6 C 0.2833 -1.2784 0.1953 C.3 1 UNL1 -0.2407 7 C -1.9042 -1.6976 -1.0585 C.3 1 UNL1 0.2052 8 C 1.3683 0.9738 -0.3308 C.3 1 UNL1 -0.2107 9 C 3.2825 -0.1399 0.9909 C.3 1 UNL1 0.0848 10 C -1.1616 -1.7985 0.3245 C.3 1 UNL1 0.0454 11 C -0.0823 -0.2747 -2.1013 C.3 1 UNL1 -0.1201 12 C -4.4309 0.7954 0.8594 C.ar 1 UNL1 -0.0974 13 C -2.6843 2.4530 1.1578 C.ar 1 UNL1 -0.0933 14 C -5.3647 1.6890 1.3787 C.ar 1 UNL1 -0.1636 15 C -3.6247 3.3424 1.6743 C.ar 1 UNL1 -0.1647 16 C -4.9611 2.9607 1.7841 C.ar 1 UNL1 -0.1210 17 C 2.9513 -1.5711 3.0884 C.3 1 UNL1 -0.0120 18 C 3.3743 3.3091 -2.5906 C.3 1 UNL1 -0.4229 19 C -0.7560 0.8707 -2.8591 C.3 1 UNL1 -0.4412 20 C -2.3327 -4.1877 -1.3037 C.3 1 UNL1 -0.4569 21 H 3.3103 -1.5627 -0.9774 H 1 UNL1 0.3439 22 H 5.0617 -0.5588 0.2204 H 1 UNL1 0.3542 23 H 4.8125 -1.0883 2.6751 H 1 UNL1 0.3310 24 C -3.0960 1.1850 0.7497 C.ar 1 UNL1 -0.0793 25 O 4.8470 1.0299 -1.2274 O.2 1 UNL1 -0.4513 26 O 2.5950 -0.9136 -1.2034 O.3 1 UNL1 -0.5323 27 O 4.3761 -1.0225 0.7692 O.3 1 UNL1 -0.5744 28 O 4.2003 -1.0322 3.4445 O.3 1 UNL1 -0.5363 29 C -2.8963 -2.8051 -1.2625 C.2 1 UNL1 -0.0028 30 C 3.6603 1.1952 -1.1591 C.2 1 UNL1 0.4296 31 C 2.8156 2.2810 -1.6974 C.2 1 UNL1 -0.1398 32 O 1.1822 -0.0342 2.2540 O.3 1 UNL1 -0.3312 33 C 1.5519 2.1481 -1.2522 C.2 1 UNL1 -0.0691 34 C -0.9389 -1.5521 -2.2366 C.3 1 UNL1 -0.3230 35 C -4.2000 -2.5669 -1.4127 C.2 1 UNL1 -0.3193 36 O -2.6188 -0.4585 -0.9415 O.3 1 UNL1 -0.4363 37 O -0.9141 0.8596 -0.1091 O.3 1 UNL1 -0.4737 38 O -1.8508 -0.8427 1.1227 O.3 1 UNL1 -0.4043 39 H -1.2701 -2.7656 0.8351 H 1 UNL1 0.1559 40 H 0.4313 -1.9941 2.2461 H 1 UNL1 0.1571 41 H 1.2088 1.4002 0.7096 H 1 UNL1 0.2182 42 H 0.8906 -1.9933 -0.4226 H 1 UNL1 0.1887 43 H 3.6650 0.7726 1.5193 H 1 UNL1 0.1602 44 H 0.7126 2.8001 -1.4485 H 1 UNL1 0.1755 45 H 0.9159 -0.4685 -2.5706 H 1 UNL1 0.1628 46 H -0.2955 -2.4460 -2.3192 H 1 UNL1 0.1455 47 H -1.5197 -1.5205 -3.1803 H 1 UNL1 0.1642 48 H 2.3504 -1.4410 4.0131 H 1 UNL1 0.1600 49 H 3.0740 -2.6481 2.8646 H 1 UNL1 0.1266 50 H -4.9357 -3.3401 -1.5598 H 1 UNL1 0.1441 51 H -4.6287 -1.5739 -1.4000 H 1 UNL1 0.1647 52 H 4.3726 3.6387 -2.2573 H 1 UNL1 0.1669 53 H 3.5034 2.9196 -3.6143 H 1 UNL1 0.1635 54 H 2.7393 4.2030 -2.6605 H 1 UNL1 0.1544 55 H -0.1025 1.7388 -2.9726 H 1 UNL1 0.1396 56 H -1.0487 0.5603 -3.8685 H 1 UNL1 0.1405 57 H -1.6716 1.2032 -2.3475 H 1 UNL1 0.1741 58 H -1.2626 -4.2331 -1.0691 H 1 UNL1 0.1491 59 H -2.8486 -4.8491 -0.5919 H 1 UNL1 0.1601 60 H -2.4600 -4.6343 -2.3014 H 1 UNL1 0.1597 61 H -4.7327 -0.2035 0.5409 H 1 UNL1 0.1653 62 H -1.6351 2.7418 1.0779 H 1 UNL1 0.1696 63 H -6.4071 1.3924 1.4689 H 1 UNL1 0.1511 64 H -3.3125 4.3337 1.9952 H 1 UNL1 0.1510 65 H -5.6921 3.6573 2.1900 H 1 UNL1 0.1450 @BOND 1 56 19 1 2 53 18 1 3 47 34 1 4 55 19 1 5 19 57 1 6 19 11 1 7 54 18 1 8 18 52 1 9 18 31 1 10 45 11 1 11 46 34 1 12 60 20 1 13 34 11 1 14 34 7 1 15 11 4 1 16 31 33 2 17 31 30 1 18 50 35 1 19 44 33 1 20 35 51 1 21 35 29 2 22 20 29 1 23 20 58 1 24 20 59 1 25 29 7 1 26 33 8 1 27 25 30 2 28 26 21 1 29 26 5 1 30 30 5 1 31 7 36 1 32 7 10 1 33 36 2 1 34 4 8 1 35 4 37 1 36 4 6 1 37 42 6 1 38 5 8 1 39 5 9 1 40 8 41 1 41 37 2 1 42 6 10 1 43 6 3 1 44 2 24 1 45 2 38 1 46 22 27 1 47 10 39 1 48 10 38 1 49 61 12 1 50 24 12 ar 51 24 13 ar 52 27 9 1 53 12 14 ar 54 9 43 1 55 9 1 1 56 62 13 1 57 13 15 ar 58 14 63 1 59 14 16 ar 60 3 1 1 61 3 40 1 62 3 32 1 63 15 16 ar 64 15 64 1 65 16 65 1 66 1 32 1 67 1 17 1 68 23 28 1 69 49 17 1 70 17 28 1 71 17 48 1