@MOLECULE singardin 50 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.6910 0.0981 1.7251 O.2 1 UNL1 -0.4993 2 C 4.5331 -2.0236 0.2692 C.1 1 UNL1 0.0600 3 C 3.4130 -2.1506 -0.3659 C.3 1 UNL1 -0.1042 4 C 2.1808 -1.9343 -0.8287 C.3 1 UNL1 0.1590 5 O 1.0340 -2.0257 -0.0481 O.3 1 UNL1 -0.4135 6 C 0.1168 -2.9791 -0.4753 C.2 1 UNL1 0.6626 7 C -1.2390 -2.4554 -0.2689 C.3 1 UNL1 -0.3533 8 O -2.8432 -3.1289 -1.9433 O.2 1 UNL1 -0.3067 9 C -2.0489 -2.3501 -1.5219 C.2 1 UNL1 0.4932 10 C -1.7658 -0.9860 -2.1473 C.2 1 UNL1 0.2832 11 O -0.5363 -1.0379 -2.7241 O.3 1 UNL1 -0.4196 12 C 0.0972 0.1332 -3.1306 C.2 1 UNL1 0.5940 13 C 1.4655 0.0708 -2.5224 C.3 1 UNL1 0.0632 14 O 2.5180 -0.8085 -3.1248 O.3 1 UNL1 -0.0979 15 C 2.0016 -1.1819 -1.9592 C.3 1 UNL1 0.2338 16 C 6.4360 0.4107 1.4864 C.1 1 UNL1 -0.0499 17 C 6.6547 -1.0229 1.4899 C.2 1 UNL1 0.5048 18 C 5.5694 -1.6430 0.8465 C.1 1 UNL1 -0.1824 19 C -1.7232 -1.9453 0.8419 C.1 1 UNL1 0.3285 20 C -2.2767 -1.2255 1.7388 C.1 1 UNL1 -0.2630 21 C -2.8988 -0.2893 2.3519 C.3 1 UNL1 0.3232 22 C -3.6055 0.7635 2.6132 C.2 1 UNL1 -0.3156 23 C -4.5907 1.7260 3.0840 C.2 1 UNL1 0.5600 24 C -4.0259 1.8812 1.7640 C.2 1 UNL1 -0.2272 25 C -3.8531 2.1035 0.4715 C.3 1 UNL1 0.1585 26 O -2.8387 1.3438 -0.0887 O.2 1 UNL1 -0.2901 27 C -3.1606 1.0795 -1.4361 C.2 1 UNL1 0.4104 28 C -2.4929 0.0728 -1.9327 C.1 1 UNL1 -0.4437 29 C 2.0365 1.2199 -1.9350 C.1 1 UNL1 -0.1564 30 C 2.7272 1.9911 -1.2921 C.1 1 UNL1 0.1167 31 C 3.6360 2.5885 -0.4790 C.1 1 UNL1 -0.0191 32 C 4.5395 2.8579 0.2904 C.1 1 UNL1 -0.0722 33 C 5.6517 2.9188 1.2068 C.2 1 UNL1 0.5173 34 C 6.1411 1.5841 1.4071 C.1 1 UNL1 -0.1526 35 C -4.6179 2.7542 -0.6416 C.2 1 UNL1 0.5078 36 C -4.1983 1.9966 -1.8491 C.2 1 UNL1 -0.7532 37 C 1.0207 -0.7649 2.0653 C.2 1 UNL1 0.4986 38 O 0.4540 -4.0099 -0.9715 O.2 1 UNL1 -0.4003 39 O -0.4071 0.9728 -3.7969 O.2 1 UNL1 -0.3075 40 O 7.6259 -1.5587 1.9736 O.2 1 UNL1 -0.3724 41 C -4.3258 -4.0222 2.6339 C.1 2 UNL2 -1.0031 42 C -5.4764 -4.3481 3.1125 C.3 2 UNL2 0.5198 43 O -5.2926 2.1003 3.9504 O.2 1 UNL1 -0.2656 44 C -4.6948 2.1734 -3.0746 C.2 1 UNL1 0.6537 45 C -0.2752 2.4447 0.3996 C.1 3 UNL3 -0.9925 46 C -0.4592 1.2436 0.8130 C.1 3 UNL3 0.4766 47 O 6.0826 3.9217 1.7140 O.2 1 UNL1 -0.3120 48 O -5.4036 3.6500 -0.5737 O.2 1 UNL1 -0.3491 49 C -3.1786 -3.7115 2.1518 C.1 2 UNL2 0.4849 50 C -0.0899 3.6628 0.0286 C.3 3 UNL3 0.5124 @BOND 1 39 12 2 2 12 11 1 3 12 13 1 4 14 13 1 5 14 15 1 6 44 36 2 7 11 10 1 8 13 15 1 9 13 29 1 10 10 28 2 11 10 9 1 12 15 4 1 13 8 9 2 14 29 30 3 15 28 27 2 16 36 27 1 17 36 35 1 18 9 7 1 19 27 26 1 20 30 31 1 21 38 6 2 22 4 3 1 23 4 5 1 24 35 48 2 25 35 25 1 26 31 32 3 27 6 7 1 28 6 5 1 29 3 2 1 30 7 19 1 31 26 25 1 32 50 45 1 33 2 18 3 34 32 33 1 35 45 46 3 36 25 24 1 37 19 20 3 38 18 17 1 39 33 34 1 40 33 47 2 41 34 16 3 42 16 17 1 43 17 40 2 44 1 37 2 45 20 21 1 46 24 22 2 47 24 23 1 48 49 41 3 49 21 22 1 50 22 23 1 51 41 42 1 52 23 43 2