@MOLECULE 4-(2-{(1e,3z)-3-[3,3-dimethyl-1-(4-sulfobutyl)-1,3-dihydro-2h-indol-2-ylidene]-1-propen-1-yl}-3,3-dimethyl-3h-indolium-1-yl)-1-butanesulfonate 81 84 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -2.1451 -2.0972 -2.0729 S.3 1 UNL1 2.5371 2 S -2.0650 -3.6052 1.7446 S.3 1 UNL1 2.4813 3 O -2.6786 -3.4714 -1.7240 O.3 1 UNL1 -1.0397 4 O -2.3693 -1.6984 -3.4566 O.3 1 UNL1 -0.9828 5 O -2.5876 -1.0973 -1.0557 O.3 1 UNL1 -1.1204 6 O -0.7756 -3.2087 1.1858 O.3 1 UNL1 -1.0062 7 O -2.0627 -4.4137 2.9466 O.3 1 UNL1 -0.9471 8 O -2.9672 -4.2715 0.6334 O.3 1 UNL1 -0.9342 9 N 3.6621 0.4045 -0.6884 N.pl3 1 UNL1 -0.3575 10 N -1.7864 1.8021 0.5572 N.pl3 1 UNL1 -0.1661 11 C 5.0470 1.1508 1.0921 C.3 1 UNL1 0.0551 12 C -1.7857 4.1153 0.0682 C.3 1 UNL1 0.0536 13 C 3.6475 1.2143 0.4195 C.2 1 UNL1 0.3051 14 C -0.9982 2.8761 0.5661 C.3 1 UNL1 0.2560 15 C 5.7672 0.1343 0.2390 C.ar 1 UNL1 -0.1117 16 C -3.1182 3.4985 -0.2958 C.ar 1 UNL1 -0.0831 17 C 4.8997 -0.2867 -0.7973 C.ar 1 UNL1 0.1475 18 C -3.0653 2.1109 -0.0228 C.ar 1 UNL1 0.0442 19 C 5.7284 2.5131 1.0137 C.3 1 UNL1 -0.4466 20 C 4.9050 0.6593 2.5290 C.3 1 UNL1 -0.4434 21 C 2.5917 0.2083 -1.6637 C.3 1 UNL1 -0.0905 22 C -1.9233 5.1267 1.1992 C.3 1 UNL1 -0.4455 23 C -1.0972 4.7032 -1.1575 C.3 1 UNL1 -0.4442 24 C -1.5220 0.4935 1.1528 C.3 1 UNL1 -0.1522 25 C 2.6393 1.9983 0.9194 C.2 1 UNL1 -0.4624 26 C 0.3775 2.9307 0.9155 C.2 1 UNL1 -0.4230 27 C 7.0377 -0.3894 0.3390 C.ar 1 UNL1 -0.1023 28 C -4.2546 4.0508 -0.8444 C.ar 1 UNL1 -0.1459 29 C 1.7336 -1.0163 -1.3115 C.3 1 UNL1 -0.3049 30 C -2.3368 0.3274 2.4451 C.3 1 UNL1 -0.2906 31 C 1.2724 1.9584 0.5709 C.2 1 UNL1 0.0895 32 C 5.2844 -1.2359 -1.7309 C.ar 1 UNL1 -0.2101 33 C -4.0978 1.2505 -0.3504 C.ar 1 UNL1 -0.0903 34 C 0.3882 -0.9606 -2.0511 C.3 1 UNL1 -0.2263 35 C -2.1905 -1.1172 2.9508 C.3 1 UNL1 -0.2271 36 C 7.4383 -1.3481 -0.6020 C.ar 1 UNL1 -0.1769 37 C -5.3261 3.1960 -1.1447 C.ar 1 UNL1 -0.1280 38 C 6.5764 -1.7620 -1.6136 C.ar 1 UNL1 -0.0953 39 C -5.2424 1.8254 -0.9162 C.ar 1 UNL1 -0.1419 40 C -0.3684 -2.2642 -1.8302 C.3 1 UNL1 -0.6153 41 C -2.9809 -2.0980 2.0867 C.3 1 UNL1 -0.6093 42 H 1.9771 1.1370 -1.7288 H 1 UNL1 0.1556 43 H 3.0450 0.0840 -2.6770 H 1 UNL1 0.1554 44 H 5.1806 3.2757 1.5805 H 1 UNL1 0.1586 45 H 5.8082 2.8657 -0.0231 H 1 UNL1 0.1584 46 H 6.7475 2.4683 1.4196 H 1 UNL1 0.1620 47 H 4.3011 1.3451 3.1362 H 1 UNL1 0.1605 48 H 5.8854 0.5624 3.0123 H 1 UNL1 0.1596 49 H 4.4230 -0.3278 2.5725 H 1 UNL1 0.1664 50 H -1.6319 5.5887 -1.5253 H 1 UNL1 0.1634 51 H -2.5697 5.9637 0.9000 H 1 UNL1 0.1666 52 H -1.0600 3.9831 -1.9874 H 1 UNL1 0.1671 53 H -2.3737 4.6809 2.0958 H 1 UNL1 0.1599 54 H -0.9536 5.5517 1.4873 H 1 UNL1 0.1604 55 H -0.0655 5.0069 -0.9364 H 1 UNL1 0.1641 56 H -1.8014 -0.3189 0.3925 H 1 UNL1 0.2826 57 H -0.4409 0.3563 1.3609 H 1 UNL1 0.1587 58 H 2.9174 2.7118 1.7018 H 1 UNL1 0.1870 59 H 0.7132 3.8416 1.4131 H 1 UNL1 0.1918 60 H 2.2727 -1.9499 -1.5628 H 1 UNL1 0.1558 61 H 1.5604 -1.0835 -0.2177 H 1 UNL1 0.1634 62 H 7.7147 -0.0733 1.1300 H 1 UNL1 0.1594 63 H -4.3202 5.1153 -1.0539 H 1 UNL1 0.1614 64 H -1.9886 1.0382 3.2153 H 1 UNL1 0.1282 65 H -3.4038 0.5648 2.2739 H 1 UNL1 0.1489 66 H 0.9182 1.0875 -0.0030 H 1 UNL1 0.1554 67 H 4.6184 -1.5722 -2.5204 H 1 UNL1 0.1718 68 H -4.0067 0.1558 -0.2313 H 1 UNL1 0.2431 69 H -0.1976 -0.0898 -1.6925 H 1 UNL1 0.1343 70 H 0.5459 -0.7878 -3.1350 H 1 UNL1 0.1418 71 H -1.1094 -1.3743 2.9936 H 1 UNL1 0.1565 72 H -2.5359 -1.1751 4.0027 H 1 UNL1 0.1378 73 H 8.4377 -1.7757 -0.5344 H 1 UNL1 0.1602 74 H -6.2324 3.6160 -1.5825 H 1 UNL1 0.1608 75 H 6.9080 -2.5141 -2.3315 H 1 UNL1 0.1606 76 H -6.0737 1.1745 -1.1972 H 1 UNL1 0.1735 77 H -0.1963 -2.6502 -0.7949 H 1 UNL1 0.2232 78 H 0.0157 -3.0602 -2.4900 H 1 UNL1 0.1647 79 H -3.9448 -2.3503 2.5619 H 1 UNL1 0.1677 80 H -3.2614 -1.6394 1.1087 H 1 UNL1 0.2105 81 H -2.8547 -3.9699 -0.4392 H 1 UNL1 0.4942 @BOND 1 4 1 1 2 70 34 1 3 43 21 1 4 67 32 1 5 78 40 1 6 75 38 1 7 1 40 1 8 1 3 1 9 1 5 1 10 34 40 1 11 34 69 1 12 34 29 1 13 52 23 1 14 40 77 1 15 32 38 ar 16 32 17 ar 17 42 21 1 18 21 29 1 19 21 9 1 20 38 36 ar 21 74 37 1 22 60 29 1 23 50 23 1 24 29 61 1 25 76 39 1 26 23 55 1 27 23 12 1 28 37 39 ar 29 37 28 ar 30 63 28 1 31 39 33 ar 32 28 16 ar 33 17 9 1 34 17 15 ar 35 9 13 1 36 36 73 1 37 36 27 ar 38 81 8 1 39 33 68 1 40 33 18 ar 41 16 18 ar 42 16 12 1 43 45 19 1 44 18 10 1 45 66 31 1 46 12 14 1 47 12 22 1 48 15 27 ar 49 15 11 1 50 27 62 1 51 56 24 1 52 13 25 2 53 13 11 1 54 10 14 1 55 10 24 1 56 14 26 1 57 31 26 2 58 31 25 1 59 8 2 1 60 51 22 1 61 26 59 1 62 25 58 1 63 19 11 1 64 19 46 1 65 19 44 1 66 11 20 1 67 80 41 1 68 24 57 1 69 24 30 1 70 6 2 1 71 22 54 1 72 22 53 1 73 2 41 1 74 2 7 1 75 41 79 1 76 41 35 1 77 65 30 1 78 30 35 1 79 30 64 1 80 20 49 1 81 20 48 1 82 20 47 1 83 35 71 1 84 35 72 1