@MOLECULE neurosporaxanthin 83 83 0 0 0 SMALL GASTEIGER @ATOM 1 O 14.9752 -2.0035 -0.3491 O.3 1 UNL11 -0.5517 2 O 14.5090 -0.1320 0.7569 O.2 1 UNL11 -0.5147 3 C -11.3209 -0.9336 0.4985 C.3 1 UNL11 0.1185 4 C -12.7583 -0.5316 0.0948 C.3 1 UNL11 -0.2912 5 C -12.8254 0.9393 -0.3212 C.3 1 UNL11 -0.2619 6 C -10.3122 -0.3987 -0.4929 C.2 1 UNL11 -0.1129 7 C -11.9464 1.1663 -1.5563 C.3 1 UNL11 -0.2818 8 C -10.5902 0.5486 -1.4015 C.2 1 UNL11 0.0247 9 C -11.2499 -2.4722 0.5466 C.3 1 UNL11 -0.4646 10 C -10.9919 -0.3703 1.8932 C.3 1 UNL11 -0.4599 11 C -8.9701 -0.9856 -0.3919 C.2 1 UNL11 -0.1136 12 C -9.5680 1.0734 -2.3569 C.3 1 UNL11 -0.4567 13 C -8.0060 -0.4445 0.3626 C.2 1 UNL11 -0.2051 14 C -6.6535 -0.9943 0.4690 C.2 1 UNL11 0.0654 15 C -6.5291 -2.4683 0.6630 C.3 1 UNL11 -0.4535 16 C -5.5954 -0.1632 0.3893 C.2 1 UNL11 -0.2351 17 C -4.2100 -0.5813 0.4896 C.2 1 UNL11 -0.1173 18 C -3.1969 0.2406 0.1613 C.2 1 UNL11 -0.1969 19 C -1.7798 -0.0963 0.2748 C.2 1 UNL11 0.0534 20 C -1.4248 -1.5407 0.3909 C.3 1 UNL11 -0.4533 21 C -0.8700 0.9021 0.2788 C.2 1 UNL11 -0.2185 22 C 0.5625 0.7391 0.4224 C.2 1 UNL11 -0.1384 23 C 1.4034 1.7902 0.3561 C.2 1 UNL11 -0.1561 24 C 2.8375 1.6558 0.5162 C.2 1 UNL11 -0.2025 25 C 3.7095 2.6780 0.4071 C.2 1 UNL11 0.0314 26 C 5.1423 2.4880 0.6225 C.2 1 UNL11 -0.1641 27 C 3.3049 4.0809 0.0928 C.3 1 UNL11 -0.4511 28 C 8.0482 0.3437 -0.1824 C.2 1 UNL11 0.0219 29 C 5.8416 1.4652 0.1008 C.2 1 UNL11 -0.1482 30 C 7.2663 1.3197 0.3279 C.2 1 UNL11 -0.1835 31 C 9.4750 0.3511 0.1356 C.2 1 UNL11 -0.1287 32 C 7.5457 -0.7490 -1.0632 C.3 1 UNL11 -0.4504 33 C 10.3864 -0.4857 -0.3933 C.2 1 UNL11 -0.1770 34 C 11.7877 -0.4049 -0.0263 C.2 1 UNL11 -0.0916 35 C 12.7320 -1.2924 -0.3928 C.2 1 UNL11 -0.0961 36 C 12.5333 -2.5072 -1.2206 C.3 1 UNL11 -0.4251 37 C 14.1088 -1.0445 0.0762 C.2 1 UNL11 0.6283 38 H -13.0996 -1.1687 -0.7429 H 1 UNL11 0.1411 39 H -13.4527 -0.7285 0.9303 H 1 UNL11 0.1364 40 H -12.4874 1.5878 0.5089 H 1 UNL11 0.1407 41 H -13.8691 1.2330 -0.5329 H 1 UNL11 0.1314 42 H -11.8555 2.2528 -1.7565 H 1 UNL11 0.1443 43 H -12.4389 0.7360 -2.4542 H 1 UNL11 0.1486 44 H -12.0348 -2.8827 1.1895 H 1 UNL11 0.1451 45 H -10.2885 -2.8152 0.9438 H 1 UNL11 0.1480 46 H -11.3708 -2.9055 -0.4513 H 1 UNL11 0.1460 47 H -11.0098 0.7246 1.8910 H 1 UNL11 0.1474 48 H -9.9926 -0.6803 2.2197 H 1 UNL11 0.1509 49 H -11.7092 -0.7183 2.6421 H 1 UNL11 0.1435 50 H -8.8173 -1.8904 -0.9827 H 1 UNL11 0.1527 51 H -9.2183 2.0679 -2.0430 H 1 UNL11 0.1581 52 H -8.6791 0.4302 -2.4248 H 1 UNL11 0.1600 53 H -9.9711 1.1709 -3.3734 H 1 UNL11 0.1519 54 H -8.1842 0.4711 0.9315 H 1 UNL11 0.1618 55 H -7.5032 -2.9663 0.7613 H 1 UNL11 0.1560 56 H -6.0074 -2.9395 -0.1829 H 1 UNL11 0.1597 57 H -5.9586 -2.7047 1.5734 H 1 UNL11 0.1593 58 H -5.7559 0.9068 0.2342 H 1 UNL11 0.1571 59 H -4.0295 -1.5919 0.8574 H 1 UNL11 0.1469 60 H -3.4053 1.2491 -0.2067 H 1 UNL11 0.1533 61 H -2.0008 -2.1551 -0.3163 H 1 UNL11 0.1575 62 H -0.3645 -1.7382 0.1853 H 1 UNL11 0.1552 63 H -1.6341 -1.9151 1.4041 H 1 UNL11 0.1597 64 H -1.2084 1.9381 0.1780 H 1 UNL11 0.1520 65 H 0.9358 -0.2705 0.5953 H 1 UNL11 0.1471 66 H 1.0227 2.7980 0.1831 H 1 UNL11 0.1488 67 H 3.1994 0.6533 0.7564 H 1 UNL11 0.1537 68 H 5.6209 3.2547 1.2357 H 1 UNL11 0.1549 69 H 4.1607 4.7207 -0.1611 H 1 UNL11 0.1538 70 H 2.7927 4.5465 0.9479 H 1 UNL11 0.1606 71 H 2.6172 4.1212 -0.7646 H 1 UNL11 0.1608 72 H 5.3536 0.7141 -0.5233 H 1 UNL11 0.1547 73 H 7.7110 2.0873 0.9705 H 1 UNL11 0.1527 74 H 9.7851 1.1121 0.8612 H 1 UNL11 0.1544 75 H 7.8272 -1.7389 -0.6743 H 1 UNL11 0.1583 76 H 6.4520 -0.7533 -1.1674 H 1 UNL11 0.1585 77 H 7.9600 -0.6592 -2.0791 H 1 UNL11 0.1601 78 H 10.1104 -1.2522 -1.1183 H 1 UNL11 0.1586 79 H 12.0695 0.4566 0.5994 H 1 UNL11 0.1738 80 H 12.8255 -3.4170 -0.6686 H 1 UNL11 0.1695 81 H 13.1663 -2.4822 -2.1241 H 1 UNL11 0.1694 82 H 11.4964 -2.6459 -1.5508 H 1 UNL11 0.1513 83 H 15.9023 -1.8493 -0.0394 H 1 UNL11 0.3523 @BOND 1 1 37 1 2 1 83 1 3 2 37 2 4 3 4 1 5 3 6 1 6 3 9 1 7 3 10 1 8 4 5 1 9 4 38 1 10 4 39 1 11 5 7 1 12 5 40 1 13 5 41 1 14 6 8 2 15 6 11 1 16 7 8 1 17 7 42 1 18 7 43 1 19 8 12 1 20 9 44 1 21 9 45 1 22 9 46 1 23 10 47 1 24 10 48 1 25 10 49 1 26 11 13 2 27 11 50 1 28 12 51 1 29 12 52 1 30 12 53 1 31 13 14 1 32 13 54 1 33 14 15 1 34 14 16 2 35 15 55 1 36 15 56 1 37 15 57 1 38 16 17 1 39 16 58 1 40 17 18 2 41 17 59 1 42 18 19 1 43 18 60 1 44 19 20 1 45 19 21 2 46 20 61 1 47 20 62 1 48 20 63 1 49 21 22 1 50 21 64 1 51 22 23 2 52 22 65 1 53 23 24 1 54 23 66 1 55 24 25 2 56 24 67 1 57 25 26 1 58 25 27 1 59 26 29 2 60 26 68 1 61 27 69 1 62 27 70 1 63 27 71 1 64 28 30 2 65 28 31 1 66 28 32 1 67 29 30 1 68 29 72 1 69 30 73 1 70 31 33 2 71 31 74 1 72 32 75 1 73 32 76 1 74 32 77 1 75 33 34 1 76 33 78 1 77 34 35 2 78 34 79 1 79 35 36 1 80 35 37 1 81 36 80 1 82 36 81 1 83 36 82 1