@MOLECULE theograndin ii 56 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.0836 -1.1030 0.0499 C.3 1 UNL1 0.2319 2 C 3.2795 0.0757 0.3830 C.3 1 UNL1 0.1111 3 C 2.3553 -0.5968 -0.6530 C.3 1 UNL1 0.0537 4 C 2.5260 1.1052 1.2558 C.3 1 UNL1 0.0930 5 C 1.2068 0.4801 1.7826 C.3 1 UNL1 -0.0365 6 C -1.6397 -4.5341 -0.2256 C.ar 1 UNL1 -0.4246 7 C -2.7138 2.0965 -1.4625 C.ar 1 UNL1 -0.1487 8 C -3.9826 2.4460 0.5879 C.ar 1 UNL1 -0.0949 9 C -4.0088 3.8222 0.3634 C.ar 1 UNL1 -0.2454 10 H 3.6526 -1.5590 -1.7995 H 1 UNL1 0.3584 11 H 1.2577 -3.4826 -1.1125 H 1 UNL1 0.3582 12 H -4.7258 -4.3432 0.6429 H 1 UNL1 0.3891 13 H 2.9259 1.8525 3.0439 H 1 UNL1 0.3441 14 H -2.1438 4.9233 -2.8337 H 1 UNL1 0.3408 15 H -3.8682 6.1965 -0.4437 H 1 UNL1 0.3420 16 C -0.8053 -2.2631 -0.5887 C.ar 1 UNL1 -0.1852 17 C -0.6104 -3.6609 -0.5677 C.ar 1 UNL1 0.3819 18 C -2.8890 -3.9886 0.0969 C.ar 1 UNL1 0.4633 19 C -3.3579 1.5950 -0.3247 C.ar 1 UNL1 -0.0741 20 C -2.7302 3.4698 -1.6807 C.ar 1 UNL1 0.1873 21 C -3.3908 4.3246 -0.7739 C.ar 1 UNL1 0.1697 22 O -5.3782 -2.7125 0.6937 O.2 1 UNL1 -0.5394 23 O -0.8072 1.8476 2.2025 O.2 1 UNL1 -0.4173 24 O 6.1156 -0.5421 0.5618 O.2 1 UNL1 -0.8981 25 O 6.5507 1.4229 -0.9515 O.2 1 UNL1 -0.8078 26 O 2.9788 -1.7760 -1.1113 O.3 1 UNL1 -0.5838 27 O 0.5886 -4.1903 -0.8612 O.3 1 UNL1 -0.4384 28 O -3.8490 -4.8447 0.4392 O.3 1 UNL1 -0.4507 29 O 3.3856 1.3341 2.3444 O.3 1 UNL1 -0.5402 30 O 1.0315 2.1143 3.4379 O.3 1 UNL1 -0.6161 31 O 5.5196 -0.7389 -1.7919 O.3 1 UNL1 -0.8473 32 O -2.0968 3.9293 -2.7887 O.3 1 UNL1 -0.4408 33 O -3.3678 5.6458 -1.0996 O.3 1 UNL1 -0.4867 34 C 0.3204 1.5259 2.4251 C.2 1 UNL1 0.6129 35 O 0.2207 -1.4554 -1.0119 O.3 1 UNL1 -0.2556 36 O 4.2026 0.8308 -0.3751 O.3 1 UNL1 -0.6870 37 C -4.4212 -2.0144 0.3844 C.ar 1 UNL1 0.5546 38 C -3.4112 0.1515 -0.0963 C.ar 1 UNL1 0.2920 39 H 0.5328 2.7974 3.9465 H 1 UNL1 0.3716 40 H 5.9630 -1.6010 -1.7023 H 1 UNL1 0.3950 41 C -2.0609 -1.7461 -0.2786 C.ar 1 UNL1 0.3306 42 C -3.1218 -2.5909 0.0700 C.ar 1 UNL1 -0.4824 43 O -2.1783 -0.3928 -0.3567 O.2 1 UNL1 -0.1842 44 O 0.4355 -0.0196 0.7131 O.3 1 UNL1 -0.3789 45 C -4.4895 -0.5653 0.2761 C.ar 1 UNL1 -0.4274 46 S 5.7600 0.3171 -0.5287 S.O2 1 UNL1 2.5470 47 H 1.2560 -1.9398 0.7578 H 1 UNL1 0.1364 48 H 3.7896 -0.6768 1.0382 H 1 UNL1 0.1802 49 H 2.1198 0.0728 -1.5118 H 1 UNL1 0.1724 50 H 2.3517 2.0552 0.7037 H 1 UNL1 0.1614 51 H 1.4251 -0.3282 2.5257 H 1 UNL1 0.1736 52 H -1.4831 -5.6099 -0.2081 H 1 UNL1 0.2098 53 H -5.4517 -0.1004 0.4818 H 1 UNL1 0.2049 54 H -2.2037 1.4365 -2.1675 H 1 UNL1 0.1921 55 H -4.4551 2.0346 1.4812 H 1 UNL1 0.1682 56 H -4.5041 4.4831 1.0687 H 1 UNL1 0.1642 @BOND 1 14 32 1 2 32 20 1 3 54 7 1 4 10 26 1 5 31 40 1 6 31 46 1 7 20 7 ar 8 20 21 ar 9 49 3 1 10 7 19 ar 11 11 27 1 12 26 3 1 13 33 21 1 14 33 15 1 15 35 16 1 16 35 1 1 17 25 46 2 18 27 17 1 19 21 9 ar 20 3 1 1 21 3 2 1 22 16 17 ar 23 16 41 ar 24 17 6 ar 25 46 36 1 26 46 24 2 27 36 2 1 28 43 41 ar 29 43 38 ar 30 19 38 1 31 19 8 ar 32 41 42 ar 33 6 52 1 34 6 18 ar 35 38 45 ar 36 1 44 1 37 1 47 1 38 42 18 ar 39 42 37 ar 40 18 28 1 41 45 37 ar 42 45 53 1 43 9 8 ar 44 9 56 1 45 2 48 1 46 2 4 1 47 37 22 2 48 28 12 1 49 8 55 1 50 50 4 1 51 44 5 1 52 4 5 1 53 4 29 1 54 5 34 1 55 5 51 1 56 23 34 2 57 29 13 1 58 34 30 1 59 30 39 1