@MOLECULE 2-({(z)-[5-hydroxy-6-oxo-2-(sulfooxy)-3-{(e)-[(2s,4as,8as)-2,5,5,8a-tetramethyloctahydro-1(2h)-naphthalenylidene]methyl}-2,4-cyclohexadien-1-ylidene]methyl}amino)ethanesulfonic acid 71 73 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3038 0.9483 2.0707 S.O2 1 UNL1111111111 2.5405 2 S 6.7507 1.7602 -0.7982 S.O2 1 UNL1111111111 2.4063 3 O 0.0756 0.3254 0.5793 O.2 1 UNL1111111111 -0.6545 4 O 0.9670 -5.0087 -0.3579 O.2 1 UNL1111111111 -0.4482 5 O 3.0439 -3.3039 0.0272 O.2 1 UNL1111111111 -0.6223 6 O 1.1232 0.5609 2.8110 O.3 1 UNL1111111111 -0.8510 7 O -1.3114 0.1898 2.7446 O.2 1 UNL1111111111 -0.8761 8 O -0.3743 2.3634 1.8968 O.2 1 UNL1111111111 -0.8234 9 O 8.0806 0.8037 -1.0148 O.3 1 UNL1111111111 -0.8472 10 O 6.6520 2.5902 -1.9638 O.2 1 UNL1111111111 -0.8878 11 O 6.8179 2.3294 0.5178 O.2 1 UNL1111111111 -0.8907 12 N 3.9762 -0.8913 0.5121 N.pl3 1 UNL1111111111 -0.4254 13 C -4.4132 1.2016 -0.7769 C.3 1 UNL1111111111 -0.1392 14 C -4.2855 -0.2829 -0.3316 C.3 1 UNL1111111111 0.0605 15 C -5.7725 1.8827 -0.4687 C.3 1 UNL1111111111 0.1000 16 C -4.6617 -0.3630 1.1689 C.3 1 UNL1111111111 -0.2965 17 C -4.0121 1.3403 -2.2524 C.3 1 UNL1111111111 -0.2833 18 C -6.1091 1.6900 1.0279 C.3 1 UNL1111111111 -0.2972 19 C -2.8399 -0.7119 -0.5532 C.2 1 UNL1111111111 0.0295 20 C -6.0458 0.2239 1.4550 C.3 1 UNL1111111111 -0.2649 21 C -2.1693 -0.3766 -1.8653 C.3 1 UNL1111111111 -0.0988 22 C -2.5235 1.0224 -2.3939 C.3 1 UNL1111111111 -0.2854 23 C -5.1627 -1.2782 -1.1102 C.3 1 UNL1111111111 -0.4570 24 C -5.6289 3.4059 -0.7022 C.3 1 UNL1111111111 -0.4749 25 C -6.9273 1.3835 -1.3452 C.3 1 UNL1111111111 -0.4618 26 C -2.1702 -1.4127 0.3752 C.2 1 UNL1111111111 -0.2420 27 C -2.4772 -1.4630 -2.9062 C.3 1 UNL1111111111 -0.4463 28 C -0.7860 -1.8596 0.2550 C.2 1 UNL1111111111 -0.0646 29 C 0.2755 -1.0236 0.4370 C.2 1 UNL1111111111 0.2604 30 C -0.5358 -3.2484 -0.0190 C.2 1 UNL1111111111 -0.1805 31 C 1.6518 -1.4359 0.3754 C.2 1 UNL1111111111 -0.4346 32 C 0.7406 -3.6995 -0.0918 C.2 1 UNL1111111111 0.1114 33 C 1.9099 -2.8255 0.1060 C.2 1 UNL1111111111 0.4554 34 C 2.6886 -0.5171 0.5341 C.2 1 UNL1111111111 0.2481 35 C 5.0638 0.0865 0.5958 C.3 1 UNL1111111111 -0.0660 36 C 5.5182 0.4776 -0.8185 C.3 1 UNL1111111111 -0.6234 37 H -3.6523 1.7619 -0.1659 H 1 UNL1111111111 0.1464 38 H -3.9006 0.1741 1.7726 H 1 UNL1111111111 0.1597 39 H -4.6353 -1.4156 1.5078 H 1 UNL1111111111 0.1370 40 H -4.2116 2.3638 -2.6189 H 1 UNL1111111111 0.1362 41 H -4.6162 0.6711 -2.8903 H 1 UNL1111111111 0.1399 42 H -5.4000 2.2796 1.6413 H 1 UNL1111111111 0.1408 43 H -7.1117 2.1029 1.2404 H 1 UNL1111111111 0.1342 44 H -6.2682 0.1377 2.5358 H 1 UNL1111111111 0.1303 45 H -6.8312 -0.3607 0.9415 H 1 UNL1111111111 0.1349 46 H -1.0542 -0.3800 -1.7037 H 1 UNL1111111111 0.1545 47 H -1.9302 1.7794 -1.8421 H 1 UNL1111111111 0.1422 48 H -2.2133 1.1116 -3.4509 H 1 UNL1111111111 0.1338 49 H -5.1791 -1.0553 -2.1817 H 1 UNL1111111111 0.1482 50 H -4.7918 -2.3025 -0.9878 H 1 UNL1111111111 0.1474 51 H -6.2001 -1.2652 -0.7600 H 1 UNL1111111111 0.1475 52 H -4.7558 3.8115 -0.1814 H 1 UNL1111111111 0.1456 53 H -6.5109 3.9435 -0.3402 H 1 UNL1111111111 0.1442 54 H -5.5201 3.6417 -1.7651 H 1 UNL1111111111 0.1449 55 H -7.8352 1.9717 -1.1730 H 1 UNL1111111111 0.1416 56 H -6.6848 1.4563 -2.4098 H 1 UNL1111111111 0.1428 57 H -7.1752 0.3389 -1.1347 H 1 UNL1111111111 0.1479 58 H -2.6206 -1.7098 1.3281 H 1 UNL1111111111 0.1770 59 H -3.5116 -1.4092 -3.2583 H 1 UNL1111111111 0.1456 60 H -2.3170 -2.4632 -2.4860 H 1 UNL1111111111 0.1503 61 H -1.8250 -1.3639 -3.7800 H 1 UNL1111111111 0.1396 62 H -1.3841 -3.9148 -0.1676 H 1 UNL1111111111 0.1820 63 H 2.4600 0.5541 0.6942 H 1 UNL1111111111 0.1879 64 H 1.9512 -5.1872 -0.3772 H 1 UNL1111111111 0.3467 65 H 4.2142 -1.8817 0.3402 H 1 UNL1111111111 0.3596 66 H 4.7392 0.9812 1.1871 H 1 UNL1111111111 0.1768 67 H 5.9042 -0.3697 1.1786 H 1 UNL1111111111 0.1687 68 H 1.0810 -0.1063 3.5134 H 1 UNL1111111111 0.3980 69 H 5.9075 -0.4189 -1.3544 H 1 UNL1111111111 0.2062 70 H 4.6471 0.7978 -1.4313 H 1 UNL1111111111 0.1980 71 H 8.9000 1.2146 -1.3142 H 1 UNL1111111111 0.3945 @BOND 1 1 3 1 2 1 6 1 3 1 7 2 4 1 8 2 5 2 9 1 6 2 10 2 7 2 11 2 8 2 36 1 9 3 29 1 10 4 32 1 11 4 64 1 12 5 33 2 13 6 68 1 14 9 71 1 15 12 34 1 16 12 35 1 17 12 65 1 18 13 14 1 19 13 15 1 20 13 17 1 21 13 37 1 22 14 16 1 23 14 19 1 24 14 23 1 25 15 18 1 26 15 24 1 27 15 25 1 28 16 20 1 29 16 38 1 30 16 39 1 31 17 22 1 32 17 40 1 33 17 41 1 34 18 20 1 35 18 42 1 36 18 43 1 37 19 21 1 38 19 26 2 39 20 44 1 40 20 45 1 41 21 22 1 42 21 27 1 43 21 46 1 44 22 47 1 45 22 48 1 46 23 49 1 47 23 50 1 48 23 51 1 49 24 52 1 50 24 53 1 51 24 54 1 52 25 55 1 53 25 56 1 54 25 57 1 55 26 28 1 56 26 58 1 57 27 59 1 58 27 60 1 59 27 61 1 60 28 29 2 61 28 30 1 62 29 31 1 63 30 32 2 64 30 62 1 65 31 33 1 66 31 34 2 67 32 33 1 68 34 63 1 69 35 36 1 70 35 66 1 71 35 67 1 72 36 69 1 73 36 70 1