@MOLECULE beta-carotene-5,6-epoxide 97 99 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.4578 0.8439 -0.8857 C.3 1 UNL111 -0.4489 2 C 2.1840 -2.7973 0.7927 C.3 1 UNL111 -0.4519 3 C -6.8685 1.5048 0.1540 C.3 1 UNL111 -0.4520 4 C 6.6282 -2.2859 -1.3293 C.3 1 UNL111 -0.4523 5 C -10.7717 1.0761 2.6584 C.3 1 UNL111 -0.4590 6 C -11.3629 -0.9025 -1.7722 C.3 1 UNL111 -0.4637 7 C -12.2225 1.4574 -1.7989 C.3 1 UNL111 -0.4590 8 C 10.4016 -0.7429 2.2001 C.3 1 UNL111 -0.4654 9 C 11.7292 -1.4920 0.2139 C.3 1 UNL111 -0.4556 10 C 9.7216 2.8796 -0.9607 C.3 1 UNL111 -0.4743 11 C -0.5267 -1.3599 -0.1693 C.2 1 UNL111 -0.1444 12 C 0.2197 -0.4977 0.5346 C.2 1 UNL111 -0.1536 13 C -5.2077 -0.6993 -0.9899 C.2 1 UNL111 -0.1248 14 C 4.5265 -0.2842 -0.4800 C.2 1 UNL111 -0.1277 15 C -13.9946 0.5270 0.6520 C.3 1 UNL111 -0.2626 16 C 13.0430 1.4276 0.4136 C.3 1 UNL111 -0.2599 17 C -1.9733 -1.4520 -0.0045 C.2 1 UNL111 -0.2266 18 C 1.6644 -0.3747 0.4124 C.2 1 UNL111 -0.2165 19 C -4.2744 -0.6375 -0.0338 C.2 1 UNL111 -0.1950 20 C 3.9918 -1.1252 0.4161 C.2 1 UNL111 -0.1914 21 C -6.6282 -0.8379 -0.6823 C.2 1 UNL111 -0.2297 22 C 5.9557 -0.0033 -0.5451 C.2 1 UNL111 -0.2220 23 C -13.0735 0.4507 1.8747 C.3 1 UNL111 -0.2814 24 C -8.7998 -0.0997 0.1382 C.2 1 UNL111 -0.2030 25 C -9.7636 0.8072 -0.0648 C.2 1 UNL111 -0.1151 26 C 8.3210 -0.5121 -0.9212 C.2 1 UNL111 -0.1595 27 C -13.4190 -0.3319 -0.4758 C.3 1 UNL111 -0.2909 28 C 12.3989 0.5775 1.5111 C.3 1 UNL111 -0.2918 29 C 12.0643 2.5093 -0.0554 C.3 1 UNL111 -0.2994 30 C 8.8961 0.2049 0.0510 C.2 1 UNL111 -0.1789 31 C -2.8416 -0.4743 -0.3020 C.2 1 UNL111 0.0418 32 C 2.5537 -1.3767 0.5243 C.2 1 UNL111 0.0395 33 C -7.3862 0.1397 -0.1590 C.2 1 UNL111 0.0529 34 C 6.9045 -0.8836 -0.9012 C.2 1 UNL111 0.0446 35 C -11.6395 0.6831 1.5069 C.2 1 UNL111 0.0233 36 C -11.1730 0.5522 0.2553 C.2 1 UNL111 -0.1108 37 C -12.0398 0.1967 -0.9325 C.3 1 UNL111 0.1171 38 C 11.2155 -0.2664 0.9844 C.3 1 UNL111 0.0925 39 C 10.7556 1.8936 -0.4898 C.3 1 UNL111 0.1852 40 C 10.3357 0.5456 0.0306 C.3 1 UNL111 0.1004 41 O 10.8804 0.7150 -1.2893 O.3 1 UNL111 -0.3790 42 H -0.0911 -2.0509 -0.8920 H 1 UNL111 0.1541 43 H -0.2382 0.1938 1.2474 H 1 UNL111 0.1533 44 H -4.9599 -0.6645 -2.0520 H 1 UNL111 0.1524 45 H 3.9141 0.2615 -1.2013 H 1 UNL111 0.1542 46 H -2.3198 -2.4084 0.3939 H 1 UNL111 0.1589 47 H 2.0074 0.6504 0.2444 H 1 UNL111 0.1555 48 H -4.5358 -0.6983 1.0249 H 1 UNL111 0.1609 49 H 4.6187 -1.6707 1.1236 H 1 UNL111 0.1572 50 H -7.0483 -1.8167 -0.9211 H 1 UNL111 0.1605 51 H 6.2157 1.0261 -0.2834 H 1 UNL111 0.1600 52 H -9.0334 -1.0861 0.5442 H 1 UNL111 0.1591 53 H -9.5626 1.7934 -0.4862 H 1 UNL111 0.1515 54 H 8.8965 -0.8693 -1.7797 H 1 UNL111 0.1691 55 H 8.3471 0.5746 0.9161 H 1 UNL111 0.1593 56 H -1.3898 0.8963 -1.1427 H 1 UNL111 0.1625 57 H -2.6664 1.6631 -0.1829 H 1 UNL111 0.1558 58 H -3.0243 1.0515 -1.8049 H 1 UNL111 0.1559 59 H 1.1421 -2.9036 1.1303 H 1 UNL111 0.1636 60 H 2.8176 -3.2459 1.5696 H 1 UNL111 0.1527 61 H 2.2964 -3.4079 -0.1153 H 1 UNL111 0.1579 62 H -5.7703 1.5513 0.1486 H 1 UNL111 0.1603 63 H -7.2026 1.8453 1.1438 H 1 UNL111 0.1558 64 H -7.2248 2.2379 -0.5842 H 1 UNL111 0.1570 65 H 5.5868 -2.5860 -1.1460 H 1 UNL111 0.1610 66 H 7.2726 -3.0032 -0.8020 H 1 UNL111 0.1566 67 H 6.8129 -2.4103 -2.4070 H 1 UNL111 0.1604 68 H -10.8979 2.1433 2.8912 H 1 UNL111 0.1560 69 H -9.7026 0.9153 2.4579 H 1 UNL111 0.1616 70 H -11.0143 0.5087 3.5662 H 1 UNL111 0.1521 71 H -12.0098 -1.2319 -2.5905 H 1 UNL111 0.1435 72 H -11.1206 -1.7758 -1.1572 H 1 UNL111 0.1476 73 H -10.4247 -0.5472 -2.2138 H 1 UNL111 0.1532 74 H -12.8856 1.2632 -2.6472 H 1 UNL111 0.1442 75 H -11.2651 1.8060 -2.1994 H 1 UNL111 0.1457 76 H -12.6538 2.2774 -1.2154 H 1 UNL111 0.1467 77 H 11.0363 -1.2912 2.9048 H 1 UNL111 0.1474 78 H 9.5920 -1.4199 1.9026 H 1 UNL111 0.1551 79 H 9.9544 0.0974 2.7404 H 1 UNL111 0.1454 80 H 12.3375 -2.1418 0.8487 H 1 UNL111 0.1426 81 H 12.3408 -1.1886 -0.6458 H 1 UNL111 0.1599 82 H 10.8970 -2.0863 -0.1809 H 1 UNL111 0.1502 83 H 9.3348 3.4786 -0.1275 H 1 UNL111 0.1559 84 H 8.8661 2.3726 -1.4326 H 1 UNL111 0.1709 85 H 10.1340 3.5649 -1.7125 H 1 UNL111 0.1588 86 H -14.0967 1.5771 0.3197 H 1 UNL111 0.1401 87 H -15.0127 0.1888 0.9144 H 1 UNL111 0.1312 88 H 13.3317 0.7871 -0.4442 H 1 UNL111 0.1543 89 H 13.9764 1.8892 0.7816 H 1 UNL111 0.1321 90 H -13.1648 -0.5469 2.3545 H 1 UNL111 0.1491 91 H -13.4024 1.1830 2.6388 H 1 UNL111 0.1432 92 H -14.1140 -0.3598 -1.3330 H 1 UNL111 0.1362 93 H -13.3182 -1.3781 -0.1296 H 1 UNL111 0.1418 94 H 12.0512 1.2364 2.3297 H 1 UNL111 0.1399 95 H 13.1536 -0.0924 1.9631 H 1 UNL111 0.1395 96 H 12.5068 3.0807 -0.8955 H 1 UNL111 0.1510 97 H 11.8812 3.2406 0.7555 H 1 UNL111 0.1478 @BOND 1 74 7 1 2 71 6 1 3 67 4 1 4 73 6 1 5 75 7 1 6 44 13 1 7 58 1 1 8 7 76 1 9 7 37 1 10 54 26 1 11 6 72 1 12 6 37 1 13 85 10 1 14 84 10 1 15 92 27 1 16 4 65 1 17 4 34 1 18 4 66 1 19 41 39 1 20 41 40 1 21 45 14 1 22 56 1 1 23 13 21 1 24 13 19 2 25 10 39 1 26 10 83 1 27 37 27 1 28 37 36 1 29 26 34 1 30 26 30 2 31 50 21 1 32 34 22 2 33 96 29 1 34 42 11 1 35 1 31 1 36 1 57 1 37 21 33 2 38 81 9 1 39 64 3 1 40 22 14 1 41 22 51 1 42 39 29 1 43 39 40 1 44 53 25 1 45 14 20 2 46 27 93 1 47 27 15 1 48 88 16 1 49 31 19 1 50 31 17 2 51 82 9 1 52 11 17 1 53 11 12 2 54 33 24 1 55 33 3 1 56 61 2 1 57 25 24 2 58 25 36 1 59 29 16 1 60 29 97 1 61 19 48 1 62 17 46 1 63 40 30 1 64 40 38 1 65 30 55 1 66 24 52 1 67 62 3 1 68 3 63 1 69 9 80 1 70 9 38 1 71 47 18 1 72 36 35 2 73 86 15 1 74 18 32 2 75 18 12 1 76 16 89 1 77 16 28 1 78 20 32 1 79 20 49 1 80 32 2 1 81 12 43 1 82 15 87 1 83 15 23 1 84 2 59 1 85 2 60 1 86 38 28 1 87 38 8 1 88 35 23 1 89 35 5 1 90 28 95 1 91 28 94 1 92 23 90 1 93 23 91 1 94 78 8 1 95 8 79 1 96 8 77 1 97 69 5 1 98 5 68 1 99 5 70 1