@MOLECULE 15,15'-dihydro-15,15'-epoxy-beta,beta-carotene 97 99 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.2042 -4.4656 0.3200 O.3 1 UNL11 -0.3493 2 C 11.5019 1.3639 -0.9745 C.3 1 UNL11 0.1171 3 C -11.5025 1.6659 0.5660 C.3 1 UNL11 0.1170 4 C 12.9340 1.2447 -0.4046 C.3 1 UNL11 -0.2904 5 C -12.5761 2.3539 -0.3076 C.3 1 UNL11 -0.2907 6 C 13.0794 2.0361 0.8964 C.3 1 UNL11 -0.2626 7 C -13.1854 1.3718 -1.3098 C.3 1 UNL11 -0.2625 8 C 10.4658 1.1999 0.1163 C.2 1 UNL11 -0.1130 9 C -10.5861 0.8059 -0.2769 C.2 1 UNL11 -0.1135 10 C 12.1363 1.4568 1.9565 C.3 1 UNL11 -0.2821 11 C -12.0967 0.8755 -2.2675 C.3 1 UNL11 -0.2823 12 C 10.7475 1.2632 1.4268 C.2 1 UNL11 0.0273 13 C -10.8627 0.4377 -1.5374 C.2 1 UNL11 0.0277 14 C 11.3117 2.7469 -1.6261 C.3 1 UNL11 -0.4591 15 C 11.3231 0.2704 -2.0443 C.3 1 UNL11 -0.4633 16 C -12.1800 0.7741 1.6237 C.3 1 UNL11 -0.4586 17 C -10.6897 2.7661 1.2740 C.3 1 UNL11 -0.4637 18 C 9.0951 1.0203 -0.3740 C.2 1 UNL11 -0.1130 19 C -9.3719 0.3564 0.4136 C.2 1 UNL11 -0.1102 20 C 9.7053 1.1443 2.4909 C.3 1 UNL11 -0.4593 21 C -9.9660 -0.4433 -2.3452 C.3 1 UNL11 -0.4595 22 C 8.4686 -0.1627 -0.3748 C.2 1 UNL11 -0.2070 23 C -8.1650 0.8818 0.1716 C.2 1 UNL11 -0.2091 24 C 0.4659 -3.3360 -0.2488 C.3 1 UNL11 0.0150 25 C -0.6295 -3.1724 0.7663 C.3 1 UNL11 0.0153 26 C 7.0962 -0.3273 -0.8591 C.2 1 UNL11 0.0678 27 C -6.9446 0.4350 0.8470 C.2 1 UNL11 0.0681 28 C 1.8668 -3.1263 0.1431 C.2 1 UNL11 -0.2464 29 C -1.9516 -2.7231 0.3083 C.2 1 UNL11 -0.2483 30 C 2.5102 -1.9684 -0.0791 C.2 1 UNL11 0.0483 31 C -2.4152 -1.4806 0.5172 C.2 1 UNL11 0.0485 32 C 6.1816 -0.9468 -0.0879 C.2 1 UNL11 -0.2382 33 C -5.8634 0.0990 0.1183 C.2 1 UNL11 -0.2418 34 C 6.8009 0.2286 -2.2125 C.3 1 UNL11 -0.4544 35 C -6.9862 0.3728 2.3368 C.3 1 UNL11 -0.4526 36 C 3.9156 -1.8081 0.2921 C.2 1 UNL11 -0.1915 37 C -3.7175 -1.0727 -0.0110 C.2 1 UNL11 -0.1952 38 C 4.7893 -1.1139 -0.4567 C.2 1 UNL11 -0.1184 39 C -4.5967 -0.3312 0.6818 C.2 1 UNL11 -0.1152 40 C 1.8446 -0.7931 -0.7187 C.3 1 UNL11 -0.4577 41 C -1.6525 -0.4405 1.2711 C.3 1 UNL11 -0.4563 42 H 8.6197 1.9304 -0.7455 H 1 UNL11 0.1522 43 H -9.5265 -0.4405 1.1436 H 1 UNL11 0.1536 44 H 8.9501 -1.0656 0.0033 H 1 UNL11 0.1631 45 H -8.0279 1.6748 -0.5660 H 1 UNL11 0.1618 46 H 2.3481 -3.9816 0.6165 H 1 UNL11 0.1725 47 H -2.5313 -3.4739 -0.2304 H 1 UNL11 0.1729 48 H 6.4679 -1.3458 0.8875 H 1 UNL11 0.1570 49 H -5.9035 0.1404 -0.9725 H 1 UNL11 0.1574 50 H 4.2198 -2.3023 1.2154 H 1 UNL11 0.1565 51 H -3.9380 -1.4183 -1.0225 H 1 UNL11 0.1572 52 H 4.4728 -0.6393 -1.3879 H 1 UNL11 0.1471 53 H -4.3868 -0.0135 1.7050 H 1 UNL11 0.1472 54 H 13.6669 1.5935 -1.1533 H 1 UNL11 0.1362 55 H 13.1716 0.1800 -0.2181 H 1 UNL11 0.1423 56 H -12.1219 3.2035 -0.8523 H 1 UNL11 0.1419 57 H -13.3621 2.7886 0.3344 H 1 UNL11 0.1362 58 H 12.8475 3.1039 0.7241 H 1 UNL11 0.1401 59 H 14.1244 2.0054 1.2529 H 1 UNL11 0.1317 60 H -14.0039 1.8531 -1.8740 H 1 UNL11 0.1315 61 H -13.6431 0.5160 -0.7786 H 1 UNL11 0.1405 62 H 12.1245 2.1160 2.8473 H 1 UNL11 0.1437 63 H 12.5240 0.4783 2.3121 H 1 UNL11 0.1494 64 H -11.8244 1.6832 -2.9801 H 1 UNL11 0.1489 65 H -12.4940 0.0485 -2.8893 H 1 UNL11 0.1440 66 H 11.3797 3.5460 -0.8801 H 1 UNL11 0.1478 67 H 10.3329 2.8299 -2.1085 H 1 UNL11 0.1438 68 H 12.0732 2.9334 -2.3891 H 1 UNL11 0.1443 69 H 11.3413 -0.7279 -1.5934 H 1 UNL11 0.1492 70 H 12.1161 0.3184 -2.7964 H 1 UNL11 0.1438 71 H 10.3654 0.3712 -2.5667 H 1 UNL11 0.1491 72 H -12.7238 -0.0516 1.1523 H 1 UNL11 0.1483 73 H -12.8920 1.3457 2.2266 H 1 UNL11 0.1441 74 H -11.4446 0.3359 2.3059 H 1 UNL11 0.1444 75 H -10.1071 3.3505 0.5534 H 1 UNL11 0.1485 76 H -9.9810 2.3411 1.9930 H 1 UNL11 0.1491 77 H -11.3428 3.4533 1.8196 H 1 UNL11 0.1437 78 H 8.7444 0.7727 2.1074 H 1 UNL11 0.1622 79 H 9.5074 2.1230 2.9520 H 1 UNL11 0.1566 80 H 10.0169 0.4587 3.2901 H 1 UNL11 0.1534 81 H -8.9854 -0.6032 -1.8748 H 1 UNL11 0.1625 82 H -9.7777 -0.0229 -3.3421 H 1 UNL11 0.1532 83 H -10.4177 -1.4363 -2.4836 H 1 UNL11 0.1570 84 H 0.2416 -3.1904 -1.3133 H 1 UNL11 0.1599 85 H -0.3779 -2.9726 1.8141 H 1 UNL11 0.1599 86 H 7.7129 0.5113 -2.7570 H 1 UNL11 0.1573 87 H 6.1710 1.1274 -2.1436 H 1 UNL11 0.1589 88 H 6.2698 -0.4991 -2.8432 H 1 UNL11 0.1601 89 H -7.8980 0.8232 2.7521 H 1 UNL11 0.1562 90 H -6.1350 0.9008 2.7899 H 1 UNL11 0.1570 91 H -6.9472 -0.6693 2.6888 H 1 UNL11 0.1630 92 H 0.7617 -0.7684 -0.5292 H 1 UNL11 0.1600 93 H 1.9804 -0.8124 -1.8100 H 1 UNL11 0.1597 94 H 2.2540 0.1586 -0.3529 H 1 UNL11 0.1580 95 H -0.5674 -0.6117 1.2558 H 1 UNL11 0.1577 96 H -1.9620 -0.4204 2.3269 H 1 UNL11 0.1605 97 H -1.8226 0.5657 0.8622 H 1 UNL11 0.1590 @BOND 1 82 21 1 2 64 11 1 3 65 11 1 4 88 34 1 5 70 15 1 6 86 34 1 7 71 15 1 8 83 21 1 9 68 14 1 10 21 81 1 11 21 13 1 12 11 13 1 13 11 7 1 14 34 87 1 15 34 26 1 16 67 14 1 17 15 69 1 18 15 2 1 19 60 7 1 20 93 40 1 21 14 2 1 22 14 66 1 23 13 9 2 24 52 38 1 25 84 24 1 26 7 61 1 27 7 5 1 28 54 4 1 29 51 37 1 30 2 4 1 31 2 8 1 32 49 33 1 33 26 22 1 34 26 32 2 35 56 5 1 36 42 18 1 37 40 92 1 38 40 94 1 39 40 30 1 40 45 23 1 41 38 32 1 42 38 36 2 43 4 55 1 44 4 6 1 45 22 18 2 46 22 44 1 47 18 8 1 48 5 57 1 49 5 3 1 50 9 19 1 51 9 3 1 52 24 28 1 53 24 1 1 54 24 25 1 55 47 29 1 56 32 48 1 57 30 28 2 58 30 36 1 59 37 31 1 60 37 39 2 61 8 12 2 62 33 39 1 63 33 27 2 64 28 46 1 65 23 19 2 66 23 27 1 67 36 50 1 68 29 31 2 69 29 25 1 70 1 25 1 71 19 43 1 72 31 41 1 73 75 17 1 74 3 17 1 75 3 16 1 76 39 53 1 77 58 6 1 78 25 85 1 79 27 35 1 80 97 41 1 81 6 59 1 82 6 10 1 83 72 16 1 84 95 41 1 85 41 96 1 86 17 77 1 87 17 76 1 88 12 10 1 89 12 20 1 90 16 73 1 91 16 74 1 92 10 63 1 93 10 62 1 94 78 20 1 95 35 91 1 96 35 89 1 97 35 90 1 98 20 79 1 99 20 80 1