@MOLECULE disogluside 41 42 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 11.2843 -3.3371 -0.6034 C.1 1 UNL1 0.3828 2 C 10.2200 -2.6423 -0.4956 C.1 1 UNL1 -0.7952 3 C 9.1272 -1.9609 -0.3997 C.1 1 UNL1 0.5469 4 C 8.0895 -1.2498 -0.3064 C.1 1 UNL1 -0.6492 5 C 6.9584 -0.5658 -0.2453 C.ar 1 UNL1 0.5339 6 C 6.6642 0.8496 -0.4112 C.ar 1 UNL1 -0.6574 7 C 5.2053 0.9538 -0.2973 C.ar 1 UNL1 0.0402 8 C 4.7468 -0.3181 -0.0475 C.ar 1 UNL1 0.1598 9 O 5.7850 -1.2512 -0.0096 O.2 1 UNL1 -0.1711 10 C 3.4426 -0.7355 0.1591 C.1 1 UNL1 -0.0857 11 C 2.2305 -0.7715 0.2990 C.1 1 UNL1 0.0140 12 C 4.4049 2.1591 -0.4278 C.2 1 UNL1 -0.4771 13 C 3.0253 2.0177 -0.2310 C.1 1 UNL1 0.0663 14 C 1.8596 1.7095 -0.0424 C.1 1 UNL1 -0.2068 15 C 0.6690 0.9831 0.1983 C.3 1 UNL1 0.1893 16 C 0.8835 -0.3770 0.3838 C.2 1 UNL1 -0.0019 17 C -0.1449 -1.2889 0.6153 C.1 1 UNL1 0.0401 18 C -1.1668 -1.9399 0.7837 C.2 1 UNL1 -0.0714 19 C -2.5191 -1.9756 0.8451 C.2 1 UNL1 0.0911 20 C -0.5673 1.7531 0.2217 C.2 1 UNL1 -0.5094 21 C -1.8604 1.2251 0.3098 C.1 1 UNL1 0.0816 22 C -3.0010 0.8021 0.3946 C.1 1 UNL1 -0.2299 23 C -4.1598 -0.0440 0.5461 C.2 1 UNL1 0.6092 24 C -3.5547 -1.3244 0.7636 C.2 1 UNL1 -0.2041 25 O -5.3195 0.2705 0.4775 O.2 1 UNL1 -0.4510 26 C -6.5524 0.4291 -1.6941 C.3 2 UNL2 0.1609 27 C -7.2805 1.4807 -0.9151 C.2 2 UNL2 0.2138 28 C -7.7565 0.9814 0.4468 C.2 2 UNL2 0.2557 29 C -8.2217 -0.4748 0.4432 C.2 2 UNL2 0.4070 30 C -7.5935 -1.3327 -0.5358 C.2 2 UNL2 -0.4815 31 O -6.7088 -0.7774 -1.5198 O.2 2 UNL2 0.0030 32 C -7.7107 -2.6548 -0.5805 C.1 2 UNL2 0.5622 33 O -7.8026 -3.8021 -0.6262 O.2 2 UNL2 -0.1794 34 O -9.0718 -0.8543 1.2088 O.2 2 UNL2 -0.3917 35 O -7.7468 1.6505 1.4361 O.2 2 UNL2 -0.2670 36 O -7.5075 2.5886 -1.3113 O.2 2 UNL2 -0.2891 37 C -0.4810 3.0988 0.1632 C.2 1 UNL1 0.5870 38 C 4.9206 3.3517 -0.7458 C.2 1 UNL1 0.5235 39 C 7.5664 1.8200 -0.6145 C.3 1 UNL1 0.6323 40 O 9.2883 1.2167 0.7694 O.2 1 UNL1 -0.5226 41 C 10.0136 0.6552 1.4542 C.2 1 UNL1 0.5409 @BOND 1 26 31 1 2 26 27 1 3 31 30 1 4 36 27 2 5 27 28 1 6 38 12 2 7 33 32 2 8 39 6 1 9 1 2 3 10 32 30 2 11 30 29 1 12 2 3 1 13 12 7 1 14 12 13 1 15 6 7 ar 16 6 5 ar 17 3 4 3 18 4 5 1 19 7 8 ar 20 5 9 ar 21 13 14 3 22 8 9 ar 23 8 10 1 24 14 15 1 25 10 11 3 26 37 20 2 27 15 20 1 28 15 16 1 29 20 21 1 30 11 16 1 31 21 22 3 32 16 17 2 33 22 23 1 34 29 28 1 35 29 34 2 36 28 35 2 37 25 23 2 38 23 24 1 39 17 18 2 40 24 19 2 41 40 41 2 42 18 19 1