@MOLECULE (3beta,7alpha,15beta,16alpha,17beta)-2,21-dioxo-16-vinyl-19,20-didehydro-16,17-dihydroformosanan-17-yl beta-d-glucopyranoside 37 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.2507 -1.8061 0.2936 O.3 1 UNL1 -0.3536 2 O 1.6997 -3.8699 0.6531 O.2 1 UNL1 -0.3219 3 O -3.9054 -2.6680 -1.2519 O.2 1 UNL1 -0.2649 4 O 0.9293 1.4115 -1.9906 O.2 1 UNL1 -0.3292 5 O 4.1549 -0.3388 0.9857 O.2 1 UNL1 -0.1314 6 O 2.3843 2.5173 -0.0728 O.2 1 UNL1 -0.3000 7 O 5.0100 3.1991 0.9624 O.2 1 UNL1 -0.2674 8 O 6.6952 1.4712 -0.7344 O.2 1 UNL1 -0.3765 9 O 6.4964 -2.2686 -0.4274 O.2 1 UNL1 -0.1462 10 N -0.2798 2.3446 -0.3120 N.am 1 UNL1 -0.3668 11 N -5.6340 -1.1783 -0.5874 N.2 1 UNL1 -0.4774 12 C -3.6581 1.1161 -0.0285 C.2 1 UNL1 0.1934 13 C -2.8446 -0.0537 -0.1898 C.2 1 UNL1 -0.0896 14 C -1.7419 -0.5813 -0.2063 C.1 1 UNL1 -0.0687 15 C -2.7751 2.1141 -0.0739 C.2 1 UNL1 -0.2440 16 C -0.3989 -0.9644 -0.0688 C.2 1 UNL1 0.0434 17 C -1.5084 2.3279 -0.2054 C.3 1 UNL1 0.3084 18 C -5.0683 1.1537 0.2137 C.ar 1 UNL1 -0.1155 19 C -0.1516 -2.3573 0.3158 C.3 1 UNL1 0.1402 20 C -4.6244 -1.8229 -0.8900 C.1 1 UNL1 0.5968 21 C 0.6235 -0.0739 -0.2006 C.3 1 UNL1 -0.1362 22 C 0.4587 1.2592 -0.8985 C.2 1 UNL1 0.5982 23 C -5.9849 0.0316 -0.0629 C.ar 1 UNL1 0.3461 24 C 1.2738 -2.7722 0.4480 C.2 1 UNL1 0.5265 25 C 1.9743 -0.4742 0.1552 C.2 1 UNL1 0.2291 26 C -5.7323 2.2523 0.7216 C.ar 1 UNL1 0.0409 27 C -1.0924 -3.2476 0.5153 C.3 1 UNL1 -0.5821 28 C -7.3069 0.3165 0.2482 C.ar 1 UNL1 -0.1532 29 C 3.0638 0.2949 0.4040 C.2 1 UNL1 -0.0373 30 C -6.9678 2.4219 0.9796 C.ar 1 UNL1 -0.0426 31 C -7.7940 1.3924 0.7230 C.ar 1 UNL1 0.1086 32 C 3.2565 1.7462 0.2155 C.2 1 UNL1 0.3276 33 C 4.7060 2.1859 0.4110 C.2 1 UNL1 0.2756 34 C 5.7134 1.1657 -0.1121 C.2 1 UNL1 0.3983 35 C 5.2941 -0.1845 0.2011 C.2 1 UNL1 -0.3445 36 C -1.9957 -4.1636 0.7003 C.3 1 UNL1 0.4666 37 C 5.9233 -1.3092 -0.1588 C.1 1 UNL1 0.5494 @BOND 1 4 22 2 2 3 20 2 3 22 10 am 4 22 21 1 5 20 11 2 6 8 34 2 7 11 23 1 8 9 37 2 9 10 17 1 10 14 13 2 11 14 16 2 12 17 15 1 13 21 16 1 14 21 25 1 15 13 12 1 16 37 35 2 17 34 35 1 18 34 33 1 19 15 12 2 20 6 32 2 21 16 19 1 22 23 18 ar 23 23 28 ar 24 12 18 1 25 25 1 1 26 25 29 2 27 35 5 1 28 18 26 ar 29 32 29 1 30 32 33 1 31 28 31 ar 32 1 24 1 33 19 24 1 34 19 27 1 35 29 5 1 36 33 7 2 37 24 2 2 38 27 36 1 39 26 30 ar 40 31 30 ar