@MOLECULE (4as,6ar,6br,8as,13as,13br,15ar,15bs)-10-hydroxy-4,4,6a,8a,13b,15b-hexamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,13,13a,13b,14,15,15a,15b-octadecahydro-1h-indeno[2,1-a]chrysene-9,12-disulfonic acid 86 91 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.1115 2.9707 -0.0116 S.O2 1 UNL11 2.4215 2 S 4.3005 -3.3491 0.1814 S.O2 1 UNL11 2.3916 3 O 6.3234 1.2585 -0.6193 O.3 1 UNL11 -0.4449 4 O 5.5044 3.2137 0.8519 O.3 1 UNL11 -0.8176 5 O 4.2559 3.5060 -1.3334 O.2 1 UNL11 -0.8552 6 O 3.1000 3.5095 0.8720 O.2 1 UNL11 -0.9360 7 O 3.4662 -3.7703 -1.1876 O.3 1 UNL11 -0.8398 8 O 5.6541 -3.7839 -0.0506 O.2 1 UNL11 -0.9093 9 O 3.5538 -3.8238 1.3106 O.2 1 UNL11 -0.8669 10 C -2.9271 0.8210 -0.7366 C.3 1 UNL11 0.0818 11 C -1.3641 0.7316 -0.6510 C.3 1 UNL11 -0.1580 12 C -0.7994 -0.5004 0.1204 C.3 1 UNL11 0.0717 13 C -3.5154 -0.5781 -0.4175 C.3 1 UNL11 -0.1622 14 C -5.0654 -0.7041 -0.5133 C.3 1 UNL11 0.0814 15 C 0.7207 -0.4192 -0.1172 C.3 1 UNL11 -0.1543 16 C -5.6461 0.3646 0.4595 C.3 1 UNL11 -0.1456 17 C -1.3197 -1.7964 -0.5691 C.3 1 UNL11 -0.3042 18 C -2.7220 -1.6394 -1.1874 C.3 1 UNL11 -0.2741 19 C 1.4410 0.8738 0.4112 C.3 1 UNL11 0.0672 20 C -3.5555 1.8025 0.2725 C.3 1 UNL11 -0.2972 21 C -0.7156 2.0402 -0.1739 C.3 1 UNL11 -0.2698 22 C -5.0890 1.7688 0.1810 C.3 1 UNL11 -0.2768 23 C -7.1988 0.3637 0.5534 C.3 1 UNL11 0.1052 24 C 0.8177 2.0470 -0.3473 C.3 1 UNL11 -0.3092 25 C -5.4561 -2.1147 0.0313 C.3 1 UNL11 -0.3035 26 C -3.2181 1.3271 -2.1648 C.3 1 UNL11 -0.4646 27 C 1.6228 -1.5658 0.3720 C.3 1 UNL11 -0.3043 28 C -1.1503 -0.5378 1.6099 C.3 1 UNL11 -0.4609 29 C -5.5782 -0.5892 -1.9501 C.3 1 UNL11 -0.4590 30 C 2.9002 0.4783 0.1505 C.ar 1 UNL11 0.0945 31 C -7.7394 -1.0759 0.3801 C.3 1 UNL11 -0.2936 32 C -6.7334 -2.1114 0.8826 C.3 1 UNL11 -0.2616 33 C 2.9810 -0.9508 0.1992 C.ar 1 UNL11 -0.0111 34 C 1.3783 1.1206 1.9237 C.3 1 UNL11 -0.4626 35 C -7.8800 1.2696 -0.4850 C.3 1 UNL11 -0.4697 36 C -7.5971 0.8757 1.9558 C.3 1 UNL11 -0.4702 37 C 4.0470 1.2223 -0.0515 C.ar 1 UNL11 -0.4658 38 C 4.1805 -1.6084 0.0547 C.ar 1 UNL11 -0.2924 39 C 5.2478 0.5103 -0.2873 C.ar 1 UNL11 0.3307 40 C 5.3406 -0.8745 -0.2094 C.ar 1 UNL11 -0.2903 41 H -1.0168 0.5760 -1.7113 H 1 UNL11 0.1408 42 H -3.3144 -0.7528 0.6791 H 1 UNL11 0.1483 43 H 0.8446 -0.3924 -1.2395 H 1 UNL11 0.1436 44 H -5.2724 0.0708 1.4785 H 1 UNL11 0.1383 45 H -1.3216 -2.6214 0.1657 H 1 UNL11 0.1417 46 H -0.6194 -2.1172 -1.3617 H 1 UNL11 0.1348 47 H -2.6404 -1.3593 -2.2534 H 1 UNL11 0.1368 48 H -3.2417 -2.6132 -1.1801 H 1 UNL11 0.1366 49 H -3.2048 2.8330 0.0826 H 1 UNL11 0.1381 50 H -3.2321 1.5487 1.2978 H 1 UNL11 0.1367 51 H -0.9673 2.2325 0.8853 H 1 UNL11 0.1410 52 H -1.1365 2.8918 -0.7433 H 1 UNL11 0.1382 53 H -5.5132 2.4878 0.9073 H 1 UNL11 0.1331 54 H -5.4143 2.1219 -0.8147 H 1 UNL11 0.1408 55 H 1.0806 2.0096 -1.4187 H 1 UNL11 0.1405 56 H 1.1930 3.0212 0.0356 H 1 UNL11 0.1872 57 H -4.6318 -2.5326 0.6387 H 1 UNL11 0.1347 58 H -5.5778 -2.8111 -0.8177 H 1 UNL11 0.1373 59 H -3.0119 0.5566 -2.9138 H 1 UNL11 0.1425 60 H -2.6066 2.2043 -2.4029 H 1 UNL11 0.1410 61 H -4.2619 1.6314 -2.2916 H 1 UNL11 0.1505 62 H 1.4681 -2.4910 -0.2125 H 1 UNL11 0.1714 63 H 1.4263 -1.8483 1.4243 H 1 UNL11 0.1741 64 H -1.2508 0.4693 2.0287 H 1 UNL11 0.1496 65 H -0.3869 -1.0692 2.1881 H 1 UNL11 0.1457 66 H -2.1032 -1.0524 1.7972 H 1 UNL11 0.1528 67 H -5.6445 0.4530 -2.2786 H 1 UNL11 0.1471 68 H -6.5807 -1.0199 -2.0557 H 1 UNL11 0.1450 69 H -4.9210 -1.1171 -2.6488 H 1 UNL11 0.1428 70 H -7.9705 -1.2719 -0.6837 H 1 UNL11 0.1403 71 H -8.7008 -1.1852 0.9129 H 1 UNL11 0.1325 72 H -7.1898 -3.1186 0.8719 H 1 UNL11 0.1289 73 H -6.4845 -1.9084 1.9415 H 1 UNL11 0.1335 74 H 0.3782 1.4293 2.2461 H 1 UNL11 0.1575 75 H 2.0481 1.9464 2.2127 H 1 UNL11 0.1777 76 H 1.6579 0.2359 2.5021 H 1 UNL11 0.1433 77 H -7.6653 2.3272 -0.3024 H 1 UNL11 0.1445 78 H -8.9687 1.1518 -0.4523 H 1 UNL11 0.1424 79 H -7.5545 1.0360 -1.5027 H 1 UNL11 0.1473 80 H -7.1780 1.8669 2.1533 H 1 UNL11 0.1429 81 H -7.2435 0.2021 2.7424 H 1 UNL11 0.1425 82 H -8.6842 0.9543 2.0544 H 1 UNL11 0.1421 83 H 6.3024 -1.3682 -0.3641 H 1 UNL11 0.1860 84 H 7.1521 0.7221 -0.7116 H 1 UNL11 0.3388 85 H 5.4761 3.9437 1.4874 H 1 UNL11 0.3842 86 H 3.7772 -4.5455 -1.6720 H 1 UNL11 0.3898 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 37 1 5 2 7 1 6 2 8 2 7 2 9 2 8 2 38 1 9 3 39 1 10 3 84 1 11 4 85 1 12 7 86 1 13 10 11 1 14 10 13 1 15 10 20 1 16 10 26 1 17 11 12 1 18 11 21 1 19 11 41 1 20 12 15 1 21 12 17 1 22 12 28 1 23 13 14 1 24 13 18 1 25 13 42 1 26 14 16 1 27 14 25 1 28 14 29 1 29 15 19 1 30 15 27 1 31 15 43 1 32 16 22 1 33 16 23 1 34 16 44 1 35 17 18 1 36 17 45 1 37 17 46 1 38 18 47 1 39 18 48 1 40 19 24 1 41 19 30 1 42 19 34 1 43 20 22 1 44 20 49 1 45 20 50 1 46 21 24 1 47 21 51 1 48 21 52 1 49 22 53 1 50 22 54 1 51 23 31 1 52 23 35 1 53 23 36 1 54 24 55 1 55 24 56 1 56 25 32 1 57 25 57 1 58 25 58 1 59 26 59 1 60 26 60 1 61 26 61 1 62 27 33 1 63 27 62 1 64 27 63 1 65 28 64 1 66 28 65 1 67 28 66 1 68 29 67 1 69 29 68 1 70 29 69 1 71 30 33 ar 72 30 37 ar 73 31 32 1 74 31 70 1 75 31 71 1 76 32 72 1 77 32 73 1 78 33 38 ar 79 34 74 1 80 34 75 1 81 34 76 1 82 35 77 1 83 35 78 1 84 35 79 1 85 36 80 1 86 36 81 1 87 36 82 1 88 37 39 ar 89 38 40 ar 90 39 40 ar 91 40 83 1