@MOLECULE thymol blue 63 66 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0535 2.4213 -1.4364 S.O2 1 UNL11 2.3511 2 O 0.4001 0.7738 -1.3639 O.3 1 UNL11 -0.7119 3 O -1.1508 2.6352 -2.1841 O.2 1 UNL11 -0.8477 4 O 1.2746 3.0785 -1.8154 O.2 1 UNL11 -0.8657 5 O 4.6640 -2.6976 1.4955 O.3 1 UNL11 -0.4746 6 O -4.5657 -2.8190 -1.3666 O.3 1 UNL11 -0.4734 7 C 0.0676 0.1378 -0.1268 C.3 1 UNL11 0.3509 8 C -0.1557 1.2715 0.8763 C.ar 1 UNL11 -0.0203 9 C 1.2735 -0.6668 0.3030 C.ar 1 UNL11 -0.1669 10 C -1.1782 -0.6596 -0.4302 C.ar 1 UNL11 -0.1697 11 C -0.2260 2.5370 0.2885 C.ar 1 UNL11 -0.4015 12 C 1.1946 -1.7660 1.1720 C.ar 1 UNL11 0.1061 13 C -1.1470 -1.6774 -1.4016 C.ar 1 UNL11 0.1615 14 C 2.5181 -0.2569 -0.1830 C.ar 1 UNL11 -0.0527 15 C -2.3788 -0.3454 0.2049 C.ar 1 UNL11 -0.0832 16 C -0.2674 1.1313 2.2514 C.ar 1 UNL11 -0.1633 17 C 3.6974 -0.9056 0.1725 C.ar 1 UNL11 -0.1911 18 C -3.5557 -1.0406 -0.0615 C.ar 1 UNL11 -0.1927 19 C -0.4504 3.6688 1.0511 C.ar 1 UNL11 -0.0492 20 C 5.0212 -0.4561 -0.3767 C.3 1 UNL11 -0.0449 21 C -4.8355 -0.6805 0.6358 C.3 1 UNL11 -0.0441 22 C 2.3656 -2.4210 1.5537 C.ar 1 UNL11 -0.2976 23 C -2.3122 -2.3890 -1.6823 C.ar 1 UNL11 -0.3049 24 C 3.5943 -1.9865 1.0554 C.ar 1 UNL11 0.2835 25 C -3.4942 -2.0641 -1.0146 C.ar 1 UNL11 0.2946 26 C -0.4939 2.2703 3.0287 C.ar 1 UNL11 -0.1008 27 C -0.0897 -2.3098 1.7002 C.3 1 UNL11 -0.4632 28 C 0.0952 -2.0227 -2.1454 C.3 1 UNL11 -0.4633 29 C -0.5960 3.5264 2.4352 C.ar 1 UNL11 -0.1761 30 C 5.3142 0.9845 0.0632 C.3 1 UNL11 -0.4517 31 C 5.0227 -0.5647 -1.9077 C.3 1 UNL11 -0.4506 32 C -5.2546 0.7461 0.2561 C.3 1 UNL11 -0.4514 33 C -4.6740 -0.8115 2.1572 C.3 1 UNL11 -0.4485 34 H 2.5793 0.5941 -0.8732 H 1 UNL11 0.1848 35 H -2.4214 0.4687 0.9322 H 1 UNL11 0.1564 36 H -0.1680 0.1556 2.7260 H 1 UNL11 0.1691 37 H -0.5110 4.6611 0.6010 H 1 UNL11 0.1579 38 H 5.8450 -1.1109 0.0149 H 1 UNL11 0.1138 39 H -5.6570 -1.3780 0.3196 H 1 UNL11 0.1173 40 H 2.3410 -3.2722 2.2304 H 1 UNL11 0.1794 41 H -2.3233 -3.1851 -2.4232 H 1 UNL11 0.1798 42 H -0.5867 2.1723 4.1098 H 1 UNL11 0.1477 43 H 0.0506 -2.9315 2.5947 H 1 UNL11 0.1570 44 H -0.8178 -1.5310 1.9617 H 1 UNL11 0.1602 45 H -0.5768 -2.9470 0.9404 H 1 UNL11 0.1786 46 H 0.5405 -1.1248 -2.6125 H 1 UNL11 0.1938 47 H 0.8645 -2.4375 -1.4749 H 1 UNL11 0.1709 48 H -0.0705 -2.7535 -2.9454 H 1 UNL11 0.1490 49 H -0.7796 4.4038 3.0513 H 1 UNL11 0.1507 50 H 5.2678 1.0857 1.1528 H 1 UNL11 0.1458 51 H 4.5852 1.6892 -0.3587 H 1 UNL11 0.1608 52 H 6.3068 1.3081 -0.2655 H 1 UNL11 0.1449 53 H 4.7686 -1.5787 -2.2350 H 1 UNL11 0.1472 54 H 6.0023 -0.3090 -2.3241 H 1 UNL11 0.1448 55 H 4.2878 0.1149 -2.3589 H 1 UNL11 0.1600 56 H -4.5225 1.4864 0.5986 H 1 UNL11 0.1499 57 H -6.2225 1.0098 0.6930 H 1 UNL11 0.1442 58 H -5.3306 0.8602 -0.8328 H 1 UNL11 0.1567 59 H -5.6270 -0.6484 2.6714 H 1 UNL11 0.1448 60 H -3.9612 -0.0803 2.5527 H 1 UNL11 0.1450 61 H -4.3094 -1.8077 2.4319 H 1 UNL11 0.1485 62 H 5.5186 -2.3594 1.1183 H 1 UNL11 0.3275 63 H -5.3948 -2.5366 -0.8991 H 1 UNL11 0.3264 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 11 1 5 2 7 1 6 5 24 1 7 5 62 1 8 6 25 1 9 6 63 1 10 7 8 1 11 7 9 1 12 7 10 1 13 8 11 ar 14 8 16 ar 15 9 12 ar 16 9 14 ar 17 10 13 ar 18 10 15 ar 19 11 19 ar 20 12 22 ar 21 12 27 1 22 13 23 ar 23 13 28 1 24 14 17 ar 25 14 34 1 26 15 18 ar 27 15 35 1 28 16 26 ar 29 16 36 1 30 17 20 1 31 17 24 ar 32 18 21 1 33 18 25 ar 34 19 29 ar 35 19 37 1 36 20 30 1 37 20 31 1 38 20 38 1 39 21 32 1 40 21 33 1 41 21 39 1 42 22 24 ar 43 22 40 1 44 23 25 ar 45 23 41 1 46 26 29 ar 47 26 42 1 48 27 43 1 49 27 44 1 50 27 45 1 51 28 46 1 52 28 47 1 53 28 48 1 54 29 49 1 55 30 50 1 56 30 51 1 57 30 52 1 58 31 53 1 59 31 54 1 60 31 55 1 61 32 56 1 62 32 57 1 63 32 58 1 64 33 59 1 65 33 60 1 66 33 61 1