@MOLECULE sucrose 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.6518 -0.7709 0.8423 O.3 1 UNL11111111 -0.4373 2 O -0.5814 1.1032 -0.0274 O.3 1 UNL11111111 -0.4543 3 O 0.8998 -0.5850 0.0422 O.3 1 UNL11111111 -0.4584 4 O -2.5485 1.8142 -1.2991 O.3 1 UNL11111111 -0.5184 5 O -4.5520 -0.7625 -0.7577 O.3 1 UNL11111111 -0.5502 6 O 1.2062 1.7473 -1.7648 O.3 1 UNL11111111 -0.5621 7 O 3.4914 1.5483 0.9411 O.3 1 UNL11111111 -0.5703 8 O 2.9058 -0.3041 -2.1570 O.3 1 UNL11111111 -0.5446 9 O -3.1310 0.9477 2.5484 O.3 1 UNL11111111 -0.5230 10 O -0.4201 -2.9646 -0.2262 O.3 1 UNL11111111 -0.5395 11 O 4.1096 -1.3845 1.4960 O.3 1 UNL11111111 -0.5558 12 C -1.7158 0.6165 0.6290 C.3 1 UNL11111111 0.3870 13 C -2.9206 0.8704 -0.3285 C.3 1 UNL11111111 0.0722 14 C -3.1828 -0.5092 -0.9814 C.3 1 UNL11111111 0.0422 15 C -2.3084 -1.5017 -0.1949 C.3 1 UNL11111111 0.0193 16 C 0.7057 0.7689 0.4183 C.3 1 UNL11111111 0.2913 17 C 1.5819 1.7518 -0.4002 C.3 1 UNL11111111 0.0662 18 C 3.0573 1.3084 -0.3791 C.3 1 UNL11111111 0.0755 19 C 3.1860 -0.1706 -0.7877 C.3 1 UNL11111111 0.0590 20 C 2.2216 -1.0725 0.0020 C.3 1 UNL11111111 0.0217 21 C -1.8575 1.2440 2.0292 C.3 1 UNL11111111 -0.0646 22 C -1.2322 -2.1706 -1.0604 C.3 1 UNL11111111 -0.0363 23 C 2.7003 -1.3439 1.4421 C.3 1 UNL11111111 -0.0575 24 H -3.8099 1.2311 0.2405 H 1 UNL11111111 0.1759 25 H -2.9830 -0.5001 -2.0717 H 1 UNL11111111 0.1468 26 H -2.9052 -2.2550 0.3670 H 1 UNL11111111 0.1632 27 H 0.8175 0.8571 1.5144 H 1 UNL11111111 0.1252 28 H 1.4625 2.7908 -0.0172 H 1 UNL11111111 0.1561 29 H 3.6714 1.9579 -1.0466 H 1 UNL11111111 0.1614 30 H 4.2390 -0.5286 -0.7018 H 1 UNL11111111 0.1615 31 H 2.0665 -2.0275 -0.5694 H 1 UNL11111111 0.1750 32 H -1.8343 2.3499 1.9785 H 1 UNL11111111 0.1676 33 H -1.0824 0.8774 2.7258 H 1 UNL11111111 0.1379 34 H -0.6031 -1.4251 -1.5840 H 1 UNL11111111 0.1464 35 H -1.6599 -2.8864 -1.7836 H 1 UNL11111111 0.1398 36 H 2.2772 -2.2790 1.8464 H 1 UNL11111111 0.1316 37 H 2.4458 -0.5125 2.1291 H 1 UNL11111111 0.1580 38 H -3.3430 2.1004 -1.8025 H 1 UNL11111111 0.3223 39 H -4.8278 -1.6057 -1.1695 H 1 UNL11111111 0.3232 40 H 0.2166 1.7161 -1.8330 H 1 UNL11111111 0.3600 41 H 4.0580 0.8134 1.2707 H 1 UNL11111111 0.3484 42 H 2.0857 0.2147 -2.3686 H 1 UNL11111111 0.3518 43 H -3.2798 -0.0265 2.5315 H 1 UNL11111111 0.3265 44 H 0.0401 -2.3636 0.4055 H 1 UNL11111111 0.3341 45 H 4.4564 -2.1886 1.0580 H 1 UNL11111111 0.3254 @BOND 1 42 8 1 2 8 19 1 3 25 14 1 4 40 6 1 5 38 4 1 6 35 22 1 7 6 17 1 8 34 22 1 9 4 13 1 10 39 5 1 11 22 10 1 12 22 15 1 13 29 18 1 14 14 5 1 15 14 13 1 16 14 15 1 17 19 30 1 18 19 18 1 19 19 20 1 20 31 20 1 21 17 18 1 22 17 28 1 23 17 16 1 24 18 7 1 25 13 24 1 26 13 12 1 27 10 44 1 28 15 26 1 29 15 1 1 30 2 16 1 31 2 12 1 32 20 3 1 33 20 23 1 34 3 16 1 35 16 27 1 36 12 1 1 37 12 21 1 38 7 41 1 39 45 11 1 40 23 11 1 41 23 36 1 42 23 37 1 43 32 21 1 44 21 9 1 45 21 33 1 46 43 9 1