@MOLECULE halocynthiaxanthin 98 100 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -10.9573 0.5415 -0.1133 C.3 1 UNL1 0.1464 2 C -11.3556 -0.2175 -1.3529 C.3 1 UNL1 0.2079 3 C -13.1898 -1.2434 -0.0104 C.3 1 UNL1 0.1755 4 C 14.5232 1.1782 0.3829 C.3 1 UNL1 0.1739 5 C -9.6916 1.3721 -0.1351 C.3 1 UNL1 -0.4049 6 C -10.4711 -0.2441 -2.5686 C.3 1 UNL1 -0.4752 7 C -10.3963 0.0141 2.3053 C.3 1 UNL1 -0.4662 8 C -12.4358 1.3453 1.7051 C.3 1 UNL1 -0.4584 9 C 13.1145 -2.3594 -0.0986 C.3 1 UNL1 -0.4621 10 C 11.5722 1.8669 1.3082 C.3 1 UNL1 -0.4595 11 C 11.0884 1.9493 -1.1556 C.3 1 UNL1 -0.4600 12 C -7.1346 2.7159 0.0660 C.3 1 UNL1 -0.4357 13 C 8.2557 -3.1699 -0.4721 C.3 1 UNL1 -0.4436 14 C -2.0651 2.3719 -0.4162 C.3 1 UNL1 -0.4493 15 C 3.2317 -2.4908 0.9038 C.3 1 UNL1 -0.4549 16 H -14.4982 -2.6248 -0.5846 H 1 UNL1 0.3129 17 H 16.5027 1.3622 0.4510 H 1 UNL1 0.3120 18 O -8.4821 -0.6710 -0.2128 O.2 1 UNL1 -0.4644 19 C -12.3173 -1.3761 -1.2662 C.3 1 UNL1 -0.3706 20 C -12.3106 -1.1325 1.2357 C.3 1 UNL1 -0.3274 21 C 14.5332 -0.2889 -0.0736 C.3 1 UNL1 -0.3602 22 C 13.4539 1.9664 -0.3738 C.3 1 UNL1 -0.3295 23 O -13.9320 -2.4380 0.1846 O.3 1 UNL1 -0.5723 24 O 15.7472 1.7975 0.0183 O.3 1 UNL1 -0.5695 25 C -8.4411 0.5339 -0.1108 C.2 1 UNL1 0.4755 26 C -7.1325 1.2306 0.0230 C.2 1 UNL1 -0.1409 27 C 8.3469 -1.7160 -0.1350 C.2 1 UNL1 0.0906 28 C 3.4887 -1.0740 0.5096 C.2 1 UNL1 0.0527 29 C -2.2625 0.8945 -0.3630 C.2 1 UNL1 0.0220 30 C 12.0405 -0.1109 -0.1078 C.2 1 UNL1 -0.0919 31 C 13.1567 -0.8682 -0.0935 C.2 1 UNL1 0.0725 32 C -4.6693 0.9853 0.1965 C.2 1 UNL1 -0.1825 33 C 5.9100 -1.4114 0.1564 C.2 1 UNL1 -0.1268 34 C -6.0244 0.4703 0.0808 C.2 1 UNL1 -0.0821 35 C 7.2791 -0.9373 0.1474 C.2 1 UNL1 -0.2031 36 C -3.6399 0.4057 -0.4400 C.2 1 UNL1 -0.1407 37 C 4.8799 -0.6238 0.5121 C.2 1 UNL1 -0.1836 38 C -1.2530 0.0085 -0.2462 C.2 1 UNL1 -0.1929 39 C 2.5110 -0.2154 0.1525 C.2 1 UNL1 -0.2230 40 C 1.1057 -0.5598 0.0694 C.2 1 UNL1 -0.1336 41 C 0.1492 0.3632 -0.1501 C.2 1 UNL1 -0.1606 42 O -11.9377 1.0517 -1.0355 O.3 1 UNL1 -0.4151 43 C -11.5188 0.1908 1.2688 C.3 1 UNL1 0.0896 44 C 12.0482 1.4077 -0.0814 C.3 1 UNL1 0.1252 45 C 10.7603 -0.6910 -0.1180 C.1 1 UNL1 -0.0288 46 C 9.6433 -1.1721 -0.1244 C.1 1 UNL1 -0.1487 47 H -9.6874 2.0138 -1.0475 H 1 UNL1 0.1872 48 H -9.6969 2.0947 0.7082 H 1 UNL1 0.1785 49 H -12.9489 -1.4188 -2.1730 H 1 UNL1 0.1529 50 H -11.7542 -2.3324 -1.2325 H 1 UNL1 0.1752 51 H -12.9384 -1.2304 2.1421 H 1 UNL1 0.1601 52 H -11.6175 -1.9978 1.2678 H 1 UNL1 0.1643 53 H 14.9719 -0.3462 -1.0962 H 1 UNL1 0.1764 54 H 15.2051 -0.8874 0.5712 H 1 UNL1 0.1514 55 H 13.5133 3.0377 -0.1057 H 1 UNL1 0.1593 56 H 13.6708 1.9263 -1.4598 H 1 UNL1 0.1622 57 H -4.5322 1.8635 0.8296 H 1 UNL1 0.1595 58 H 5.7471 -2.4468 -0.1494 H 1 UNL1 0.1502 59 H -6.1097 -0.6262 0.0294 H 1 UNL1 0.1765 60 H -13.9083 -0.3992 -0.0961 H 1 UNL1 0.1265 61 H 7.4258 0.1183 0.3891 H 1 UNL1 0.1593 62 H -3.7847 -0.4835 -1.0606 H 1 UNL1 0.1584 63 H 5.0364 0.4158 0.8064 H 1 UNL1 0.1560 64 H -1.4713 -1.0629 -0.2109 H 1 UNL1 0.1534 65 H 2.7609 0.8153 -0.1115 H 1 UNL1 0.1543 66 H 14.4059 1.2655 1.4842 H 1 UNL1 0.1161 67 H 0.8505 -1.6144 0.1868 H 1 UNL1 0.1481 68 H 0.4016 1.4179 -0.2633 H 1 UNL1 0.1500 69 H -9.5704 -0.8490 -2.3751 H 1 UNL1 0.1774 70 H -10.9799 -0.6754 -3.4396 H 1 UNL1 0.1561 71 H -10.1430 0.7614 -2.8606 H 1 UNL1 0.1587 72 H -9.8765 0.9511 2.5213 H 1 UNL1 0.1410 73 H -10.7970 -0.3549 3.2566 H 1 UNL1 0.1508 74 H -9.6502 -0.7147 1.9602 H 1 UNL1 0.1648 75 H -13.2537 1.4928 0.9870 H 1 UNL1 0.1603 76 H -12.8840 1.1520 2.6844 H 1 UNL1 0.1468 77 H -11.8900 2.2918 1.7657 H 1 UNL1 0.1428 78 H 13.9024 -2.7942 -0.7287 H 1 UNL1 0.1572 79 H 13.2484 -2.7568 0.9196 H 1 UNL1 0.1633 80 H 12.1563 -2.7544 -0.4689 H 1 UNL1 0.1649 81 H 12.2347 1.5030 2.0996 H 1 UNL1 0.1450 82 H 11.5340 2.9586 1.3750 H 1 UNL1 0.1475 83 H 10.5674 1.4852 1.5262 H 1 UNL1 0.1540 84 H 10.0503 1.6658 -0.9459 H 1 UNL1 0.1547 85 H 11.1285 3.0417 -1.2092 H 1 UNL1 0.1472 86 H 11.3375 1.5527 -2.1463 H 1 UNL1 0.1505 87 H -7.6414 3.0952 0.9661 H 1 UNL1 0.1566 88 H -6.1201 3.1402 0.0747 H 1 UNL1 0.1570 89 H -7.6386 3.1501 -0.8105 H 1 UNL1 0.1577 90 H 7.8272 -3.7459 0.3608 H 1 UNL1 0.1600 91 H 7.6204 -3.3363 -1.3544 H 1 UNL1 0.1612 92 H 9.2373 -3.6095 -0.6965 H 1 UNL1 0.1571 93 H -1.8443 2.7762 0.5832 H 1 UNL1 0.1609 94 H -1.2270 2.6491 -1.0727 H 1 UNL1 0.1610 95 H -2.9489 2.9014 -0.7968 H 1 UNL1 0.1536 96 H 3.1050 -3.1295 0.0170 H 1 UNL1 0.1598 97 H 4.0526 -2.9136 1.5000 H 1 UNL1 0.1580 98 H 2.3221 -2.5901 1.5131 H 1 UNL1 0.1592 @BOND 1 70 6 1 2 71 6 1 3 6 69 1 4 6 2 1 5 49 19 1 6 86 11 1 7 56 22 1 8 91 13 1 9 2 19 1 10 2 42 1 11 2 1 1 12 19 50 1 13 19 3 1 14 85 11 1 15 11 84 1 16 11 44 1 17 53 21 1 18 94 14 1 19 62 36 1 20 47 5 1 21 42 1 1 22 89 12 1 23 95 14 1 24 78 9 1 25 92 13 1 26 16 23 1 27 13 27 1 28 13 90 1 29 80 9 1 30 36 29 1 31 36 32 2 32 14 29 1 33 14 93 1 34 22 55 1 35 22 44 1 36 22 4 1 37 29 38 2 38 68 41 1 39 38 64 1 40 38 41 1 41 18 25 2 42 41 40 2 43 58 33 1 44 5 1 1 45 5 25 1 46 5 48 1 47 27 46 1 48 27 35 2 49 46 45 3 50 45 30 1 51 1 43 1 52 65 39 1 53 25 26 1 54 30 31 2 55 30 44 1 56 9 31 1 57 9 79 1 58 60 3 1 59 31 21 1 60 44 10 1 61 21 4 1 62 21 54 1 63 3 23 1 64 3 20 1 65 96 15 1 66 24 4 1 67 24 17 1 68 26 12 1 69 26 34 2 70 59 34 1 71 12 88 1 72 12 87 1 73 40 39 1 74 40 67 1 75 34 32 1 76 35 33 1 77 35 61 1 78 39 28 2 79 33 37 2 80 32 57 1 81 4 66 1 82 28 37 1 83 28 15 1 84 37 63 1 85 15 97 1 86 15 98 1 87 75 8 1 88 20 52 1 89 20 43 1 90 20 51 1 91 43 8 1 92 43 7 1 93 10 82 1 94 10 83 1 95 10 81 1 96 8 77 1 97 8 76 1 98 74 7 1 99 7 72 1 100 7 73 1