@MOLECULE (3s,5r,3's,5'r)-3,3'-dihydroxy-k,k-carotene-6,6'-dione 100 101 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -12.8061 0.2939 -0.1635 C.3 1 UNL1 -0.0376 2 C 12.7772 -0.1326 -0.2110 C.3 1 UNL1 -0.0372 3 C -15.0448 0.3956 0.8546 C.3 1 UNL1 0.1698 4 C 15.0464 -0.7425 0.5296 C.3 1 UNL1 0.1698 5 C 12.9743 1.0600 -1.1486 C.3 1 UNL1 -0.4542 6 C -13.0587 -0.1747 -1.5975 C.3 1 UNL1 -0.4547 7 C -12.3438 -2.1973 0.4198 C.3 1 UNL1 -0.4678 8 C -12.1829 -0.4517 2.1881 C.3 1 UNL1 -0.4773 9 C 12.3347 1.6139 1.6653 C.3 1 UNL1 -0.4679 10 C 12.2158 -0.8205 2.1736 C.3 1 UNL1 -0.4772 11 C -7.9723 -1.7276 -0.3760 C.3 1 UNL1 -0.4468 12 C 7.8362 1.2592 1.1113 C.3 1 UNL1 -0.4472 13 C 3.0122 2.3028 -0.9619 C.3 1 UNL1 -0.4516 14 C -2.9241 -1.9384 -0.2821 C.3 1 UNL1 -0.4515 15 H -16.4264 0.9510 -0.4659 H 1 UNL1 0.3136 16 H 16.3892 -0.4413 -0.9083 H 1 UNL1 0.3137 17 O 11.3669 -1.9190 -0.9136 O.2 1 UNL1 -0.4673 18 O -11.3600 2.1469 0.2261 O.2 1 UNL1 -0.4650 19 C -13.9335 1.2685 0.2509 C.3 1 UNL1 -0.3428 20 C 13.9236 -1.1462 -0.4379 C.3 1 UNL1 -0.3430 21 C -14.4270 -0.9764 1.1676 C.3 1 UNL1 -0.3300 22 C 14.4334 0.2128 1.5652 C.3 1 UNL1 -0.3300 23 O -16.0619 0.1270 -0.0981 O.3 1 UNL1 -0.5782 24 O 16.0426 0.0254 -0.1278 O.3 1 UNL1 -0.5783 25 C 11.4320 -0.7747 -0.5252 C.2 1 UNL1 0.4570 26 C -11.4516 0.9881 -0.1089 C.2 1 UNL1 0.4561 27 C -7.8376 -0.2551 -0.1763 C.2 1 UNL1 0.0098 28 C 7.7824 0.1689 0.0948 C.2 1 UNL1 0.0134 29 C -2.9404 -0.4468 -0.2282 C.2 1 UNL1 0.0379 30 C 3.0187 0.8124 -1.0361 C.2 1 UNL1 0.0397 31 C -10.2483 0.2076 -0.4662 C.2 1 UNL1 -0.3017 32 C 10.2062 0.0295 -0.3422 C.2 1 UNL1 -0.3060 33 C 9.0282 -0.5702 -0.1273 C.2 1 UNL1 -0.0641 34 C -9.0671 0.4903 0.0989 C.2 1 UNL1 -0.0696 35 C -5.3893 -0.2515 -0.5070 C.2 1 UNL1 -0.1467 36 C 5.4029 0.5217 -0.4765 C.2 1 UNL1 -0.1465 37 C 6.6800 -0.1542 -0.6081 C.2 1 UNL1 -0.1911 38 C -6.6607 0.3968 -0.2309 C.2 1 UNL1 -0.1845 39 C 4.3207 0.1608 -1.1863 C.2 1 UNL1 -0.1664 40 C -4.2333 0.1959 0.0088 C.2 1 UNL1 -0.1674 41 C 1.9034 0.0584 -0.9595 C.2 1 UNL1 -0.2121 42 C -1.8357 0.3116 -0.3828 C.2 1 UNL1 -0.2078 43 C -0.5055 -0.2142 -0.6190 C.2 1 UNL1 -0.1484 44 C 0.5691 0.5866 -0.7559 C.2 1 UNL1 -0.1454 45 C -12.9078 -0.8577 0.8947 C.3 1 UNL1 0.1086 46 C 12.9074 0.2422 1.3049 C.3 1 UNL1 0.1084 47 H -10.3812 -0.5863 -1.1956 H 1 UNL1 0.1698 48 H 10.3163 1.1094 -0.3918 H 1 UNL1 0.1698 49 H 8.9437 -1.6648 -0.1128 H 1 UNL1 0.1724 50 H -8.9717 1.3227 0.8087 H 1 UNL1 0.1689 51 H -13.5644 2.0064 0.9882 H 1 UNL1 0.1678 52 H -14.2920 1.8624 -0.6040 H 1 UNL1 0.1536 53 H 13.5804 -2.1792 -0.2376 H 1 UNL1 0.1680 54 H 14.2611 -1.1487 -1.4859 H 1 UNL1 0.1537 55 H -14.6371 -1.2977 2.1969 H 1 UNL1 0.1446 56 H -14.8902 -1.7412 0.5123 H 1 UNL1 0.1699 57 H 14.6700 -0.0890 2.5947 H 1 UNL1 0.1446 58 H 14.8775 1.2204 1.4367 H 1 UNL1 0.1700 59 H -5.4224 -1.1257 -1.1596 H 1 UNL1 0.1538 60 H 5.3526 1.3422 0.2418 H 1 UNL1 0.1514 61 H 6.7147 -0.9672 -1.3396 H 1 UNL1 0.1592 62 H -6.6139 1.4763 -0.0623 H 1 UNL1 0.1605 63 H 4.3535 -0.6627 -1.9027 H 1 UNL1 0.1574 64 H -4.2035 1.0831 0.6458 H 1 UNL1 0.1567 65 H 1.9761 -1.0298 -1.0312 H 1 UNL1 0.1538 66 H -1.9118 1.4011 -0.3352 H 1 UNL1 0.1532 67 H -15.5307 0.8663 1.7318 H 1 UNL1 0.1116 68 H 15.5531 -1.6156 0.9864 H 1 UNL1 0.1119 69 H -0.4067 -1.2990 -0.6771 H 1 UNL1 0.1489 70 H 0.4705 1.6717 -0.7062 H 1 UNL1 0.1487 71 H 12.2452 1.8582 -0.9824 H 1 UNL1 0.1455 72 H 13.9777 1.4922 -1.0062 H 1 UNL1 0.1730 73 H 12.8990 0.7578 -2.2003 H 1 UNL1 0.1505 74 H -14.0767 -0.5875 -1.6869 H 1 UNL1 0.1739 75 H -12.9839 0.6569 -2.3085 H 1 UNL1 0.1502 76 H -12.3604 -0.9511 -1.9224 H 1 UNL1 0.1450 77 H -11.2750 -2.1285 0.1920 H 1 UNL1 0.1464 78 H -12.4628 -2.9649 1.1944 H 1 UNL1 0.1490 79 H -12.8554 -2.5654 -0.4764 H 1 UNL1 0.1511 80 H -12.5228 0.5250 2.5511 H 1 UNL1 0.1555 81 H -12.3601 -1.1786 2.9877 H 1 UNL1 0.1489 82 H -11.0981 -0.3904 2.0452 H 1 UNL1 0.1504 83 H 11.2603 1.6721 1.4630 H 1 UNL1 0.1458 84 H 12.4764 1.8247 2.7324 H 1 UNL1 0.1488 85 H 12.8258 2.4229 1.1127 H 1 UNL1 0.1516 86 H 12.5630 -1.8307 1.9277 H 1 UNL1 0.1555 87 H 12.4153 -0.6555 3.2377 H 1 UNL1 0.1488 88 H 11.1277 -0.8054 2.0451 H 1 UNL1 0.1499 89 H -8.0755 -1.9712 -1.4445 H 1 UNL1 0.1609 90 H -7.0994 -2.2788 0.0018 H 1 UNL1 0.1579 91 H -8.8495 -2.1408 0.1420 H 1 UNL1 0.1563 92 H 7.8385 2.2487 0.6289 H 1 UNL1 0.1609 93 H 6.9707 1.2290 1.7901 H 1 UNL1 0.1606 94 H 8.7330 1.2032 1.7444 H 1 UNL1 0.1566 95 H 2.7968 2.6486 0.0599 H 1 UNL1 0.1596 96 H 3.9733 2.7432 -1.2612 H 1 UNL1 0.1562 97 H 2.2483 2.7378 -1.6234 H 1 UNL1 0.1610 98 H -2.8435 -2.2931 -1.3208 H 1 UNL1 0.1607 99 H -2.0735 -2.3584 0.2751 H 1 UNL1 0.1602 100 H -3.8302 -2.3851 0.1494 H 1 UNL1 0.1541 @BOND 1 75 6 1 2 73 5 1 3 76 6 1 4 63 39 1 5 74 6 1 6 97 13 1 7 6 1 1 8 54 20 1 9 89 11 1 10 61 37 1 11 98 14 1 12 96 13 1 13 47 31 1 14 39 30 1 15 39 36 2 16 59 35 1 17 5 72 1 18 5 71 1 19 5 2 1 20 30 13 1 21 30 41 2 22 65 41 1 23 13 95 1 24 41 44 1 25 17 25 2 26 16 24 1 27 44 70 1 28 44 43 2 29 69 43 1 30 43 42 1 31 37 36 1 32 37 28 2 33 52 19 1 34 25 32 1 35 25 2 1 36 35 38 1 37 35 40 2 38 36 60 1 39 79 7 1 40 31 26 1 41 31 34 2 42 15 23 1 43 20 53 1 44 20 2 1 45 20 4 1 46 48 32 1 47 42 66 1 48 42 29 2 49 11 27 1 50 11 90 1 51 11 91 1 52 32 33 2 53 14 29 1 54 14 100 1 55 14 99 1 56 38 27 2 57 38 62 1 58 29 40 1 59 2 46 1 60 27 34 1 61 1 26 1 62 1 19 1 63 1 45 1 64 24 4 1 65 33 49 1 66 33 28 1 67 26 18 2 68 23 3 1 69 40 64 1 70 28 12 1 71 34 50 1 72 77 7 1 73 19 3 1 74 19 51 1 75 7 45 1 76 7 78 1 77 56 21 1 78 4 68 1 79 4 22 1 80 92 12 1 81 3 21 1 82 3 67 1 83 45 21 1 84 45 8 1 85 12 94 1 86 12 93 1 87 85 9 1 88 21 55 1 89 46 22 1 90 46 9 1 91 46 10 1 92 58 22 1 93 83 9 1 94 22 57 1 95 9 84 1 96 86 10 1 97 88 10 1 98 82 8 1 99 10 87 1 100 8 80 1 101 8 81 1