@MOLECULE albiflorin 34 35 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.5088 -1.5037 0.6744 O.3 1 UNL1 -0.3009 2 C -2.2646 -0.5194 1.6072 C.2 1 UNL1 0.5390 3 C -2.8510 0.8588 1.3479 C.2 1 UNL1 0.2934 4 C -2.6884 1.2799 -0.1008 C.2 1 UNL1 0.3081 5 C -3.1881 0.1938 -1.0442 C.2 1 UNL1 0.3991 6 C -3.1497 -1.1531 -0.5031 C.2 1 UNL1 -0.2791 7 O -1.5962 -0.8631 2.5423 O.2 1 UNL1 -0.4266 8 C 0.7665 -1.0585 2.4200 C.2 2 UNL2 0.6800 9 C 1.7192 -1.8551 -1.5406 C.ar 2 UNL2 -0.2695 10 O 0.6800 -0.9672 -1.2813 O.2 2 UNL2 -0.2769 11 C 0.3419 -0.7450 0.0228 C.ar 2 UNL2 0.7088 12 C 0.9930 -1.3919 1.1290 C.ar 2 UNL2 -0.6545 13 C 2.0132 -2.3784 0.7930 C.ar 2 UNL2 -0.3757 14 C 3.9643 -1.7728 -0.5605 C.1 2 UNL2 0.4915 15 C 2.6752 -2.0876 -0.4782 C.ar 2 UNL2 -0.3075 16 C 2.2646 -3.5081 1.4369 C.2 2 UNL2 0.4054 17 O -3.4231 1.4822 2.1888 O.2 1 UNL1 -0.2755 18 O -2.2277 2.3205 -0.4534 O.2 1 UNL1 -0.2560 19 O -3.6343 0.4582 -2.1313 O.2 1 UNL1 -0.3795 20 C -3.6257 -2.2051 -1.1840 C.1 1 UNL1 0.5277 21 O -4.0447 -3.0939 -1.7828 O.2 1 UNL1 -0.1536 22 C 1.7659 -2.4588 -2.7296 C.2 2 UNL2 0.4297 23 O -0.5142 0.1264 0.1454 O.2 2 UNL2 -0.6362 24 C 0.2455 1.9788 1.4134 C.3 3 UNL3 0.4727 25 O 1.2955 1.3498 1.8911 O.3 3 UNL3 -0.4833 26 C 2.4898 1.4162 1.0790 C.2 3 UNL3 0.5773 27 O 3.4760 0.8787 1.4556 O.2 3 UNL3 -0.3425 28 O 5.1018 -1.6010 -0.6577 O.2 2 UNL2 -0.1803 29 C 2.1026 2.1792 -0.1105 C.ar 3 UNL3 -0.1509 30 C 2.6538 2.5496 -1.2823 C.ar 3 UNL3 -0.0375 31 C 2.0271 3.1993 -2.2090 C.ar 3 UNL3 0.0515 32 C 0.7609 3.5560 -2.0718 C.ar 3 UNL3 0.0017 33 C 0.1654 3.2370 -0.9665 C.ar 3 UNL3 0.0760 34 C 0.6702 2.5676 0.0802 C.ar 3 UNL3 -0.1759 @BOND 1 22 9 2 2 31 32 ar 3 31 30 ar 4 19 5 2 5 32 33 ar 6 21 20 2 7 9 10 ar 8 9 15 ar 9 30 29 ar 10 10 11 ar 11 20 6 2 12 5 6 1 13 5 4 1 14 33 34 ar 15 28 14 2 16 14 15 2 17 6 1 1 18 15 13 ar 19 18 4 2 20 29 34 ar 21 29 26 1 22 4 3 1 23 11 23 2 24 11 12 ar 25 34 24 1 26 1 2 1 27 13 12 ar 28 13 16 2 29 26 27 2 30 26 25 1 31 12 8 2 32 3 2 1 33 3 17 2 34 24 25 1 35 2 7 2