@MOLECULE 4-{(5s,11ar)-3,11a-di[(2s)-2-butanyl]-4-hydroxy-2-methoxy-5-oxido-1-oxo-1,11a-dihydro-2h-pyrazino[1,2-b][1,4,2]benzodioxazin-9-yl}-4',5,6-trihydroxy-2,3-biphenyldiyl diacetate 50 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.8257 -0.0085 1.6560 O.3 1 UNL1 -0.2817 2 O 2.7661 2.7393 1.9769 O.2 1 UNL1 -0.3777 3 O 4.9373 1.5304 2.1669 O.2 1 UNL1 0.1370 4 O 7.0598 1.6691 0.4732 O.2 1 UNL1 -0.2056 5 O 9.4962 -2.4041 -0.2246 O.2 1 UNL1 -0.4928 6 O 4.1128 -2.4368 1.3472 O.2 1 UNL1 -0.2264 7 O -2.9819 2.0573 0.1286 O.3 1 UNL1 -0.2906 8 O -1.1095 -2.0868 -0.4088 O.2 1 UNL1 -0.2526 9 O -5.4950 0.8083 -0.3281 O.2 1 UNL1 -0.1823 10 O -3.4068 -3.2181 0.8965 O.2 1 UNL1 -0.2952 11 O -3.8678 4.0173 -0.2466 O.2 1 UNL1 -0.2933 12 O -8.4622 3.9228 -1.6852 O.3 1 UNL1 -0.2398 13 O -9.7770 -3.6839 -0.2919 O.2 1 UNL1 -0.2968 14 N 5.0126 0.8229 1.2199 N.am 1 UNL1 0.0114 15 N 5.6982 -1.5792 -0.0803 N.am 1 UNL1 -0.4188 16 C 3.8450 -0.0879 0.7291 C.3 1 UNL1 0.2499 17 C 3.3375 0.4592 -0.5759 C.2 1 UNL1 -0.4079 18 C 4.5407 -1.4962 0.7619 C.2 1 UNL1 0.4759 19 C 6.3295 0.7455 0.4146 C.2 1 UNL1 0.3667 20 C 4.2253 0.4985 -1.6344 C.1 1 UNL1 0.0565 21 C 6.4412 -0.5828 -0.3624 C.3 1 UNL1 0.3232 22 C 2.0554 0.9075 -0.4534 C.2 1 UNL1 0.0731 23 C 7.3007 -0.4662 -1.5351 C.2 1 UNL1 -0.4851 24 C 1.7180 0.7070 1.0384 C.3 1 UNL1 -0.1966 25 C 1.7602 2.1990 1.6417 C.2 1 UNL1 0.5248 26 C 5.2505 0.4605 -2.2946 C.1 1 UNL1 -0.1736 27 C 6.5928 0.2203 -2.6448 C.2 1 UNL1 -0.3848 28 C 8.5227 -0.9375 -1.7585 C.2 1 UNL1 0.4827 29 C 0.5106 -0.1376 1.0815 C.3 1 UNL1 0.2860 30 C 0.3835 2.5557 1.6406 C.2 1 UNL1 -0.1953 31 C -0.8246 0.5584 0.9410 C.2 1 UNL1 -0.0396 32 C 7.0242 0.6092 -3.8403 C.2 1 UNL1 0.4433 33 C -0.6109 1.8819 1.3641 C.2 1 UNL1 -0.0080 34 C 10.4141 -2.9656 -0.6233 C.2 1 UNL1 0.5082 35 C -1.9294 -0.0221 0.4437 C.2 1 UNL1 -0.0663 36 C -3.1545 0.7119 0.1846 C.2 1 UNL1 0.1337 37 C -2.0004 -1.4655 0.0911 C.2 1 UNL1 0.3399 38 C -4.3517 0.1135 -0.0145 C.2 1 UNL1 0.0184 39 C -3.3499 -2.1234 0.4143 C.2 1 UNL1 0.3381 40 C -4.5624 -1.3108 0.1040 C.2 1 UNL1 -0.1009 41 C -5.7738 -1.8747 -0.0197 C.2 1 UNL1 0.1480 42 C -4.0804 2.8438 -0.2133 C.2 1 UNL1 0.4844 43 C -6.2308 -3.2470 0.1268 C.2 1 UNL1 -0.0270 44 C -7.0818 -1.3028 -0.3112 C.2 1 UNL1 -0.0274 45 C -7.5099 3.3715 -1.3203 C.1 1 UNL1 0.5963 46 C -7.3552 -3.7603 0.0587 C.2 1 UNL1 -0.1546 47 C -8.2121 -1.7991 -0.3945 C.2 1 UNL1 -0.1613 48 C -5.3759 2.1581 -0.5014 C.3 1 UNL1 0.3337 49 C -8.6968 -3.1938 -0.2268 C.2 1 UNL1 0.5429 50 C -6.4433 2.7823 -0.9138 C.1 1 UNL1 -0.5919 @BOND 1 32 27 2 2 27 26 1 3 27 23 1 4 26 20 3 5 28 23 2 6 12 45 1 7 20 17 1 8 23 21 1 9 45 50 3 10 50 48 1 11 34 5 2 12 17 22 2 13 17 16 1 14 48 9 1 15 48 42 1 16 22 24 1 17 8 37 2 18 47 44 2 19 47 49 1 20 21 15 1 21 21 19 1 22 9 38 1 23 44 41 1 24 13 49 2 25 11 42 2 26 49 46 1 27 42 7 1 28 15 18 am 29 41 40 2 30 41 43 1 31 38 40 1 32 38 36 2 33 46 43 2 34 37 39 1 35 37 35 1 36 40 39 1 37 7 36 1 38 36 35 1 39 39 10 2 40 19 4 2 41 19 14 am 42 35 31 2 43 16 18 1 44 16 14 1 45 16 1 1 46 18 6 2 47 31 29 1 48 31 33 1 49 24 29 1 50 24 25 1 51 24 1 1 52 14 3 2 53 33 30 2 54 30 25 1 55 25 2 2