@MOLECULE albiflorin 62 66 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.7523 1.5111 0.0748 C.3 1 UNL1 0.2097 2 C 0.7456 0.9773 0.0598 C.3 1 UNL1 -0.2039 3 C -0.4806 2.9189 0.7199 C.3 1 UNL1 0.2708 4 C 0.8099 1.6573 -1.3609 C.3 1 UNL1 -0.1371 5 C 1.0949 3.1697 -1.3058 C.3 1 UNL1 0.1553 6 C -2.2785 -0.3066 0.3229 C.3 1 UNL1 0.2668 7 C -3.0568 -0.8541 1.5398 C.3 1 UNL1 0.0329 8 C -3.9445 -2.0250 1.0916 C.3 1 UNL1 0.0728 9 C -3.9406 -0.9892 -1.2286 C.3 1 UNL1 0.0482 10 C -4.8100 -1.6073 -0.1141 C.3 1 UNL1 0.0665 11 C 5.0459 -2.9741 -0.5646 C.ar 1 UNL1 -0.0841 12 C 5.0902 -0.6318 0.0809 C.ar 1 UNL1 -0.0652 13 C 6.4274 -2.9491 -0.7376 C.ar 1 UNL1 -0.1772 14 C 6.4726 -0.6157 -0.0919 C.ar 1 UNL1 -0.1739 15 C 7.1369 -1.7706 -0.5020 C.ar 1 UNL1 -0.1005 16 C 0.9913 -0.5095 0.0547 C.3 1 UNL1 -0.0171 17 C -4.8161 -0.3257 -2.3008 C.3 1 UNL1 -0.0190 18 C -1.6350 3.4859 1.5057 C.3 1 UNL1 -0.4686 19 H 2.7151 3.0891 -0.1444 H 1 UNL1 0.3290 20 H -1.5024 -0.7337 2.7564 H 1 UNL1 0.3376 21 H -4.4102 -2.5081 2.9504 H 1 UNL1 0.3423 22 H -5.8583 -3.2755 -0.0229 H 1 UNL1 0.3392 23 H -3.3281 0.4039 -3.3698 H 1 UNL1 0.3124 24 C 4.3852 -1.8113 -0.1618 C.ar 1 UNL1 -0.1476 25 O 2.4442 1.4649 1.7759 O.2 1 UNL1 -0.4148 26 O 2.2424 -2.8103 0.3080 O.2 1 UNL1 -0.4995 27 O 2.4323 3.4487 -1.0104 O.3 1 UNL1 -0.5435 28 O -2.1425 -1.4175 2.4526 O.3 1 UNL1 -0.5450 29 O -4.8803 -2.3281 2.1038 O.3 1 UNL1 -0.5628 30 O -5.3763 -2.7558 -0.7073 O.3 1 UNL1 -0.5454 31 O -4.0895 -0.1974 -3.5025 O.3 1 UNL1 -0.5318 32 C 2.9277 -1.8618 0.0228 C.2 1 UNL1 0.6052 33 O -1.7099 0.8766 0.8282 O.3 1 UNL1 -0.3910 34 O 2.3887 -0.6326 -0.2125 O.3 1 UNL1 -0.4040 35 O -3.1739 0.0856 -0.7036 O.3 1 UNL1 -0.4649 36 C -0.7488 1.5277 -1.4648 C.3 1 UNL1 -0.3373 37 C 1.4068 1.6691 1.2186 C.2 1 UNL1 0.5778 38 O 0.5808 2.6724 1.6711 O.3 1 UNL1 -0.4220 39 C 0.1299 3.8768 -0.3178 C.3 1 UNL1 -0.3978 40 H 1.4259 1.1265 -2.0924 H 1 UNL1 0.1776 41 H -1.0935 0.5986 -1.9305 H 1 UNL1 0.1665 42 H -1.2862 2.3437 -1.9487 H 1 UNL1 0.1591 43 H 1.0030 3.6142 -2.3278 H 1 UNL1 0.1510 44 H -0.6706 4.3957 -0.8737 H 1 UNL1 0.1631 45 H 0.6867 4.6790 0.2129 H 1 UNL1 0.1892 46 H 0.7557 -0.9842 1.0295 H 1 UNL1 0.1578 47 H 0.4491 -1.0406 -0.7508 H 1 UNL1 0.1424 48 H -1.4063 4.4815 1.9092 H 1 UNL1 0.1669 49 H -2.5411 3.5584 0.8910 H 1 UNL1 0.1658 50 H -1.8803 2.8429 2.3670 H 1 UNL1 0.1782 51 H -1.5173 -1.0024 -0.0820 H 1 UNL1 0.1312 52 H -3.6429 -0.0554 2.0459 H 1 UNL1 0.1604 53 H -3.3442 -2.9406 0.8815 H 1 UNL1 0.1593 54 H -3.2634 -1.7487 -1.6814 H 1 UNL1 0.1586 55 H -5.6313 -0.9287 0.2085 H 1 UNL1 0.1487 56 H -5.6696 -0.9746 -2.5797 H 1 UNL1 0.1695 57 H -5.1774 0.6673 -1.9790 H 1 UNL1 0.1316 58 H 4.4803 -3.8916 -0.7362 H 1 UNL1 0.1663 59 H 4.5599 0.2669 0.4119 H 1 UNL1 0.1806 60 H 6.9523 -3.8489 -1.0522 H 1 UNL1 0.1554 61 H 7.0317 0.2991 0.0953 H 1 UNL1 0.1594 62 H 8.2179 -1.7552 -0.6374 H 1 UNL1 0.1488 @BOND 1 31 23 1 2 31 17 1 3 56 17 1 4 43 5 1 5 17 57 1 6 17 9 1 7 40 4 1 8 42 36 1 9 41 36 1 10 54 9 1 11 36 4 1 12 36 1 1 13 4 5 1 14 4 2 1 15 5 27 1 16 5 39 1 17 9 35 1 18 9 10 1 19 60 13 1 20 27 19 1 21 44 39 1 22 47 16 1 23 13 11 ar 24 13 15 ar 25 58 11 1 26 30 10 1 27 30 22 1 28 35 6 1 29 62 15 1 30 11 24 ar 31 15 14 ar 32 39 45 1 33 39 3 1 34 34 32 1 35 34 16 1 36 24 32 1 37 24 12 ar 38 10 55 1 39 10 8 1 40 14 12 ar 41 14 61 1 42 51 6 1 43 32 26 2 44 16 2 1 45 16 46 1 46 2 1 1 47 2 37 1 48 1 3 1 49 1 33 1 50 12 59 1 51 6 33 1 52 6 7 1 53 3 18 1 54 3 38 1 55 53 8 1 56 49 18 1 57 8 7 1 58 8 29 1 59 37 38 1 60 37 25 2 61 18 48 1 62 18 50 1 63 7 52 1 64 7 28 1 65 29 21 1 66 28 20 1