@MOLECULE cholesterol-20-hydroperoxide 76 79 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9111 -2.5667 0.2824 O.3 1 UNL1111111111 -0.1467 2 O 7.8474 1.1442 -0.6324 O.3 1 UNL1111111111 -0.5756 3 O -3.9254 -3.4445 -0.2086 O.3 1 UNL1111111111 -0.3215 4 C -0.5392 -0.7745 -0.0243 C.3 1 UNL1111111111 0.0841 5 C 0.1871 0.0924 1.0503 C.3 1 UNL1111111111 -0.1440 6 C 1.6930 -0.1634 1.0621 C.3 1 UNL1111111111 -0.1155 7 C 2.2620 0.2188 -0.3258 C.3 1 UNL1111111111 -0.1331 8 C -2.0188 -0.4091 0.2977 C.3 1 UNL1111111111 -0.1726 9 C -0.0283 -0.2885 -1.3875 C.3 1 UNL1111111111 -0.2981 10 C -0.6010 -0.1881 2.3372 C.3 1 UNL1111111111 -0.2794 11 C 3.7910 -0.0888 -0.3894 C.3 1 UNL1111111111 0.0635 12 C 1.4971 -0.4670 -1.4746 C.3 1 UNL1111111111 -0.2770 13 C -2.0577 -0.3763 1.8517 C.3 1 UNL1111111111 -0.2723 14 C 2.3609 0.7050 2.1417 C.3 1 UNL1111111111 -0.2856 15 C -3.1445 -1.2808 -0.2973 C.3 1 UNL1111111111 0.2069 16 C -0.2905 -2.2738 0.1426 C.3 1 UNL1111111111 -0.4581 17 C 4.4817 0.4632 0.8376 C.2 1 UNL1111111111 -0.0128 18 C 4.3463 0.5905 -1.6678 C.3 1 UNL1111111111 -0.2880 19 C 3.8363 0.7972 1.9614 C.2 1 UNL1111111111 -0.2035 20 C 4.0654 -1.6021 -0.4328 C.3 1 UNL1111111111 -0.4530 21 C 5.9773 0.5602 0.7842 C.3 1 UNL1111111111 -0.3525 22 C -4.5390 -0.7921 0.1544 C.3 1 UNL1111111111 -0.3306 23 C 5.8721 0.5764 -1.7391 C.3 1 UNL1111111111 -0.2988 24 C -3.0728 -1.3947 -1.8194 C.3 1 UNL1111111111 -0.4825 25 C 6.4393 1.2683 -0.4977 C.3 1 UNL1111111111 0.1762 26 C -4.8383 0.6475 -0.2723 C.3 1 UNL1111111111 -0.2585 27 C -6.2637 1.0407 0.1354 C.3 1 UNL1111111111 -0.2852 28 C -6.6157 2.5033 -0.2015 C.3 1 UNL1111111111 -0.0604 29 C -6.5140 2.7739 -1.7070 C.3 1 UNL1111111111 -0.4536 30 C -5.7319 3.4856 0.5766 C.3 1 UNL1111111111 -0.4530 31 H 0.0315 1.1706 0.7868 H 1 UNL1111111111 0.1356 32 H 1.9038 -1.2350 1.2739 H 1 UNL1111111111 0.1451 33 H 2.1370 1.3239 -0.4424 H 1 UNL1111111111 0.1369 34 H -2.1948 0.6255 -0.0875 H 1 UNL1111111111 0.1454 35 H -0.2966 0.7713 -1.5443 H 1 UNL1111111111 0.1349 36 H -0.5095 -0.8490 -2.2086 H 1 UNL1111111111 0.1408 37 H -0.5141 0.6341 3.0613 H 1 UNL1111111111 0.1317 38 H -0.2304 -1.0927 2.8448 H 1 UNL1111111111 0.1394 39 H 1.7294 -1.5488 -1.4918 H 1 UNL1111111111 0.1453 40 H 1.8499 -0.0661 -2.4432 H 1 UNL1111111111 0.1319 41 H -2.4804 -1.3084 2.2583 H 1 UNL1111111111 0.1429 42 H -2.7048 0.4404 2.2045 H 1 UNL1111111111 0.1325 43 H 2.1199 0.2945 3.1434 H 1 UNL1111111111 0.1451 44 H 1.9295 1.7289 2.1292 H 1 UNL1111111111 0.1480 45 H -0.7878 -2.8496 -0.6483 H 1 UNL1111111111 0.1574 46 H 0.7748 -2.5233 0.1055 H 1 UNL1111111111 0.1450 47 H -0.6748 -2.6418 1.1011 H 1 UNL1111111111 0.1515 48 H 3.9847 1.6363 -1.7123 H 1 UNL1111111111 0.1398 49 H 3.9333 0.0865 -2.5618 H 1 UNL1111111111 0.1421 50 H 4.3697 1.1754 2.8318 H 1 UNL1111111111 0.1423 51 H 3.6779 -2.0594 -1.3483 H 1 UNL1111111111 0.1456 52 H 5.1405 -1.8122 -0.3991 H 1 UNL1111111111 0.1495 53 H 3.6065 -2.1117 0.4217 H 1 UNL1111111111 0.1491 54 H 6.3827 1.0816 1.6716 H 1 UNL1111111111 0.1422 55 H 6.4181 -0.4601 0.8186 H 1 UNL1111111111 0.1676 56 H -4.6235 -0.8890 1.2522 H 1 UNL1111111111 0.1439 57 H -5.3060 -1.4735 -0.2636 H 1 UNL1111111111 0.1551 58 H 6.2632 -0.4563 -1.8074 H 1 UNL1111111111 0.1572 59 H 6.2306 1.0852 -2.6532 H 1 UNL1111111111 0.1494 60 H -2.9809 -0.4173 -2.3002 H 1 UNL1111111111 0.1469 61 H -2.2181 -2.0130 -2.1228 H 1 UNL1111111111 0.1613 62 H -3.9684 -1.8878 -2.2184 H 1 UNL1111111111 0.1607 63 H 6.1904 2.3513 -0.4769 H 1 UNL1111111111 0.1134 64 H -4.1126 1.3441 0.1882 H 1 UNL1111111111 0.1380 65 H -4.7162 0.7528 -1.3665 H 1 UNL1111111111 0.1407 66 H -6.3980 0.8780 1.2218 H 1 UNL1111111111 0.1348 67 H -6.9893 0.3696 -0.3624 H 1 UNL1111111111 0.1351 68 H 8.3079 1.5164 0.1394 H 1 UNL1111111111 0.3126 69 H -4.2711 -3.7691 0.6552 H 1 UNL1111111111 0.2657 70 H -7.6775 2.6689 0.1115 H 1 UNL1111111111 0.1237 71 H -5.4784 2.7172 -2.0591 H 1 UNL1111111111 0.1456 72 H -6.8881 3.7729 -1.9544 H 1 UNL1111111111 0.1397 73 H -7.0990 2.0484 -2.2819 H 1 UNL1111111111 0.1425 74 H -5.7591 3.2798 1.6516 H 1 UNL1111111111 0.1417 75 H -6.0648 4.5183 0.4278 H 1 UNL1111111111 0.1394 76 H -4.6863 3.4308 0.2552 H 1 UNL1111111111 0.1459 @BOND 1 1 3 1 2 1 15 1 3 2 25 1 4 2 68 1 5 3 69 1 6 4 5 1 7 4 8 1 8 4 9 1 9 4 16 1 10 5 6 1 11 5 10 1 12 5 31 1 13 6 7 1 14 6 14 1 15 6 32 1 16 7 11 1 17 7 12 1 18 7 33 1 19 8 13 1 20 8 15 1 21 8 34 1 22 9 12 1 23 9 35 1 24 9 36 1 25 10 13 1 26 10 37 1 27 10 38 1 28 11 17 1 29 11 18 1 30 11 20 1 31 12 39 1 32 12 40 1 33 13 41 1 34 13 42 1 35 14 19 1 36 14 43 1 37 14 44 1 38 15 22 1 39 15 24 1 40 16 45 1 41 16 46 1 42 16 47 1 43 17 19 2 44 17 21 1 45 18 23 1 46 18 48 1 47 18 49 1 48 19 50 1 49 20 51 1 50 20 52 1 51 20 53 1 52 21 25 1 53 21 54 1 54 21 55 1 55 22 26 1 56 22 56 1 57 22 57 1 58 23 25 1 59 23 58 1 60 23 59 1 61 24 60 1 62 24 61 1 63 24 62 1 64 25 63 1 65 26 27 1 66 26 64 1 67 26 65 1 68 27 28 1 69 27 66 1 70 27 67 1 71 28 29 1 72 28 30 1 73 28 70 1 74 29 71 1 75 29 72 1 76 29 73 1 77 30 74 1 78 30 75 1 79 30 76 1