@MOLECULE (1s,3r,5z,7e)-9,10-secostigmasta-5,7,10-triene-1,3-diol 79 81 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.9721 0.5736 -1.7287 O.3 1 UNL1111111111 -0.5745 2 O -4.8051 2.8245 -0.0239 O.3 1 UNL1111111111 -0.5418 3 C 1.0565 -1.7653 0.1283 C.3 1 UNL1111111111 0.0878 4 C 2.2996 -1.3115 0.9497 C.3 1 UNL1111111111 -0.1480 5 C -0.1028 -1.1900 1.0074 C.3 1 UNL1111111111 -0.1524 6 C 1.8941 0.0956 1.4856 C.3 1 UNL1111111111 -0.2787 7 C 0.3637 0.2340 1.3296 C.3 1 UNL1111111111 -0.2741 8 C 0.8440 -3.2847 0.0540 C.3 1 UNL1111111111 -0.3038 9 C 3.6366 -1.2605 0.1878 C.3 1 UNL1111111111 -0.0889 10 C -1.4138 -1.4149 0.3327 C.2 1 UNL1111111111 0.0229 11 C 1.0583 -1.1494 -1.2748 C.3 1 UNL1111111111 -0.4562 12 C -0.5286 -3.6060 -0.5623 C.3 1 UNL1111111111 -0.2537 13 C -1.6918 -2.8798 0.1384 C.3 1 UNL1111111111 -0.2867 14 C 4.7649 -0.7604 1.1193 C.3 1 UNL1111111111 -0.2919 15 C 4.0259 -2.6355 -0.3704 C.3 1 UNL1111111111 -0.4525 16 C 5.8631 -0.0221 0.3404 C.3 1 UNL1111111111 -0.2844 17 C -2.2607 -0.4364 -0.0099 C.2 1 UNL1111111111 -0.2302 18 C 5.3996 1.3641 -0.1463 C.3 1 UNL1111111111 -0.1150 19 C -3.5442 -0.6532 -0.6622 C.2 1 UNL1111111111 -0.1537 20 C 6.2648 1.8850 -1.3212 C.3 1 UNL1111111111 -0.0769 21 C 5.3967 2.3743 1.0192 C.3 1 UNL1111111111 -0.2690 22 C -4.6962 -0.1187 -0.2248 C.2 1 UNL1111111111 -0.0110 23 C 7.7694 1.7530 -1.0590 C.3 1 UNL1111111111 -0.4527 24 C 5.8942 1.1558 -2.6203 C.3 1 UNL1111111111 -0.4560 25 C 4.4320 3.5323 0.7592 C.3 1 UNL1111111111 -0.4384 26 C -5.9907 -0.3676 -0.9366 C.3 1 UNL1111111111 -0.3123 27 C -4.7972 0.7255 0.9693 C.2 1 UNL1111111111 0.0042 28 C -6.7238 0.9605 -1.1767 C.3 1 UNL1111111111 0.1884 29 C -5.6030 1.9954 0.8090 C.3 1 UNL1111111111 0.1481 30 C -6.9555 1.7163 0.1404 C.3 1 UNL1111111111 -0.4047 31 C -4.2369 0.4117 2.1403 C.2 1 UNL1111111111 -0.3162 32 H 2.4192 -2.0058 1.8115 H 1 UNL1111111111 0.1314 33 H -0.1261 -1.7605 1.9748 H 1 UNL1111111111 0.1443 34 H 2.1926 0.2051 2.5387 H 1 UNL1111111111 0.1299 35 H 2.4113 0.8943 0.9292 H 1 UNL1111111111 0.1412 36 H 0.1113 0.9347 0.5161 H 1 UNL1111111111 0.1445 37 H -0.1118 0.6283 2.2388 H 1 UNL1111111111 0.1343 38 H 1.6395 -3.7623 -0.5448 H 1 UNL1111111111 0.1394 39 H 0.9194 -3.7300 1.0623 H 1 UNL1111111111 0.1356 40 H 3.5321 -0.5487 -0.6670 H 1 UNL1111111111 0.1413 41 H 0.0659 -1.2110 -1.7386 H 1 UNL1111111111 0.1541 42 H 1.7660 -1.6577 -1.9358 H 1 UNL1111111111 0.1400 43 H 1.3281 -0.0878 -1.2457 H 1 UNL1111111111 0.1499 44 H -0.7028 -4.6973 -0.5269 H 1 UNL1111111111 0.1292 45 H -0.5221 -3.3338 -1.6353 H 1 UNL1111111111 0.1398 46 H -2.6239 -3.0411 -0.4381 H 1 UNL1111111111 0.1463 47 H -1.8784 -3.3423 1.1300 H 1 UNL1111111111 0.1458 48 H 4.3617 -0.0959 1.9046 H 1 UNL1111111111 0.1404 49 H 5.2048 -1.6147 1.6659 H 1 UNL1111111111 0.1357 50 H 3.3629 -2.9383 -1.1880 H 1 UNL1111111111 0.1428 51 H 3.9838 -3.4104 0.4015 H 1 UNL1111111111 0.1415 52 H 5.0456 -2.6220 -0.7716 H 1 UNL1111111111 0.1424 53 H 6.1782 -0.6374 -0.5238 H 1 UNL1111111111 0.1408 54 H 6.7626 0.0840 0.9739 H 1 UNL1111111111 0.1341 55 H -2.0306 0.6126 0.1976 H 1 UNL1111111111 0.1694 56 H 4.3500 1.2682 -0.5233 H 1 UNL1111111111 0.1401 57 H -3.5147 -1.2735 -1.5604 H 1 UNL1111111111 0.1526 58 H 6.0305 2.9710 -1.4561 H 1 UNL1111111111 0.1304 59 H 6.4175 2.7597 1.1934 H 1 UNL1111111111 0.1343 60 H 5.1104 1.8630 1.9583 H 1 UNL1111111111 0.1365 61 H 8.0472 2.1879 -0.0932 H 1 UNL1111111111 0.1414 62 H 8.3485 2.2691 -1.8322 H 1 UNL1111111111 0.1392 63 H 8.0909 0.7064 -1.0543 H 1 UNL1111111111 0.1441 64 H 4.8373 1.2983 -2.8695 H 1 UNL1111111111 0.1423 65 H 6.0721 0.0779 -2.5438 H 1 UNL1111111111 0.1446 66 H 6.4866 1.5271 -3.4629 H 1 UNL1111111111 0.1411 67 H 4.4258 4.2375 1.5974 H 1 UNL1111111111 0.1385 68 H 3.4047 3.1750 0.6204 H 1 UNL1111111111 0.1438 69 H 4.7090 4.0937 -0.1401 H 1 UNL1111111111 0.1411 70 H -5.8460 -0.8884 -1.9041 H 1 UNL1111111111 0.1610 71 H -6.6351 -1.0474 -0.3384 H 1 UNL1111111111 0.1676 72 H -6.1861 1.5916 -1.9181 H 1 UNL1111111111 0.1266 73 H -5.7398 2.5272 1.7787 H 1 UNL1111111111 0.1183 74 H -7.5953 1.1094 0.8106 H 1 UNL1111111111 0.1694 75 H -7.5075 2.6533 -0.0372 H 1 UNL1111111111 0.1419 76 H -4.2998 1.0242 3.0242 H 1 UNL1111111111 0.1439 77 H -3.6621 -0.4913 2.2936 H 1 UNL1111111111 0.1605 78 H -8.5139 1.3500 -1.9524 H 1 UNL1111111111 0.3132 79 H -5.2782 3.6495 -0.2405 H 1 UNL1111111111 0.3059 @BOND 1 1 28 1 2 1 78 1 3 2 29 1 4 2 79 1 5 3 4 1 6 3 5 1 7 3 8 1 8 3 11 1 9 4 6 1 10 4 9 1 11 4 32 1 12 5 7 1 13 5 10 1 14 5 33 1 15 6 7 1 16 6 34 1 17 6 35 1 18 7 36 1 19 7 37 1 20 8 12 1 21 8 38 1 22 8 39 1 23 9 14 1 24 9 15 1 25 9 40 1 26 10 13 1 27 10 17 2 28 11 41 1 29 11 42 1 30 11 43 1 31 12 13 1 32 12 44 1 33 12 45 1 34 13 46 1 35 13 47 1 36 14 16 1 37 14 48 1 38 14 49 1 39 15 50 1 40 15 51 1 41 15 52 1 42 16 18 1 43 16 53 1 44 16 54 1 45 17 19 1 46 17 55 1 47 18 20 1 48 18 21 1 49 18 56 1 50 19 22 2 51 19 57 1 52 20 23 1 53 20 24 1 54 20 58 1 55 21 25 1 56 21 59 1 57 21 60 1 58 22 26 1 59 22 27 1 60 23 61 1 61 23 62 1 62 23 63 1 63 24 64 1 64 24 65 1 65 24 66 1 66 25 67 1 67 25 68 1 68 25 69 1 69 26 28 1 70 26 70 1 71 26 71 1 72 27 29 1 73 27 31 2 74 28 30 1 75 28 72 1 76 29 30 1 77 29 73 1 78 30 74 1 79 30 75 1 80 31 76 1 81 31 77 1