@MOLECULE (6r)-4,5-didehydro-5,6,7',8'-tetrahydro-beta,psi-carotene 98 98 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 11.7278 -0.1655 -0.1862 C.3 1 UNL1 -0.1630 2 C -9.7133 -1.5663 -0.7536 C.3 1 UNL1 -0.2531 3 C -12.4123 2.1363 -0.1004 C.3 1 UNL1 -0.2545 4 C -12.3631 1.2078 -1.3305 C.3 1 UNL1 -0.2874 5 C -9.0044 -1.2879 0.5873 C.3 1 UNL1 -0.2912 6 C 11.8301 -0.4167 -2.6988 C.3 1 UNL1 -0.4582 7 C 11.7695 0.0825 2.3384 C.3 1 UNL1 -0.4706 8 C 13.7686 -0.8100 1.1420 C.3 1 UNL1 -0.4666 9 C 7.9135 2.0130 0.2514 C.3 1 UNL1 -0.4542 10 C -2.6631 -3.2541 -0.4338 C.3 1 UNL1 -0.4520 11 C 2.8312 1.4529 0.7814 C.3 1 UNL1 -0.4525 12 C -14.5894 0.9762 1.6046 C.3 1 UNL1 -0.4555 13 C -16.0951 2.8657 0.8758 C.3 1 UNL1 -0.4583 14 C -9.9052 1.1842 -1.9514 C.3 1 UNL1 -0.4532 15 C -7.6742 -3.4009 1.0255 C.3 1 UNL1 -0.4612 16 C 13.9748 1.8103 -0.3575 C.3 1 UNL1 -0.2625 17 C 13.1354 1.6296 0.9141 C.3 1 UNL1 -0.2899 18 C 7.9332 0.5276 0.1034 C.2 1 UNL1 0.0637 19 C -2.8116 -1.7750 -0.3001 C.2 1 UNL1 0.0493 20 C 3.0282 0.0230 0.3988 C.2 1 UNL1 0.0459 21 C -7.6691 -1.9690 0.6097 C.2 1 UNL1 0.0708 22 C -11.0612 0.4623 -1.3439 C.2 1 UNL1 0.0388 23 C -14.7516 2.2171 0.7893 C.2 1 UNL1 0.0572 24 C 12.3849 0.2440 -1.4799 C.2 1 UNL1 0.0164 25 C 10.4003 0.5332 -0.1180 C.2 1 UNL1 -0.1082 26 C 9.2432 -0.1211 0.0458 C.2 1 UNL1 -0.2213 27 C 5.4627 0.2933 0.0547 C.2 1 UNL1 -0.1259 28 C -5.2229 -1.8756 0.2515 C.2 1 UNL1 -0.1172 29 C 6.8172 -0.2271 0.0279 C.2 1 UNL1 -0.2258 30 C -4.1727 -1.2399 -0.2957 C.2 1 UNL1 -0.1967 31 C 4.4039 -0.4723 0.3704 C.2 1 UNL1 -0.1900 32 C -6.5555 -1.3001 0.2605 C.2 1 UNL1 -0.2531 33 C 2.0131 -0.8080 0.0821 C.2 1 UNL1 -0.2134 34 C -1.7687 -0.9278 -0.1762 C.2 1 UNL1 -0.2187 35 C -0.3744 -1.3220 -0.1401 C.2 1 UNL1 -0.1449 36 C 0.6153 -0.4262 0.0442 C.2 1 UNL1 -0.1499 37 C -13.7744 2.7330 0.0319 C.2 1 UNL1 -0.2384 38 C -10.9739 -0.7693 -0.8232 C.2 1 UNL1 -0.2339 39 C 13.3743 1.1415 -1.5492 C.2 1 UNL1 -0.2088 40 C 12.6040 0.1895 1.0518 C.3 1 UNL1 0.1133 41 H 10.4560 1.6156 -0.2266 H 1 UNL1 0.1509 42 H 11.5834 -1.2764 -0.1886 H 1 UNL1 0.1528 43 H 9.2285 -1.2092 0.1422 H 1 UNL1 0.1535 44 H 5.3387 1.3459 -0.2075 H 1 UNL1 0.1490 45 H -5.1075 -2.8513 0.7254 H 1 UNL1 0.1469 46 H 6.8968 -1.3136 -0.0589 H 1 UNL1 0.1542 47 H -4.2886 -0.2584 -0.7595 H 1 UNL1 0.1543 48 H 4.5263 -1.5287 0.6170 H 1 UNL1 0.1538 49 H -6.6187 -0.2536 -0.0446 H 1 UNL1 0.1544 50 H 2.2237 -1.8481 -0.1788 H 1 UNL1 0.1516 51 H -1.9543 0.1457 -0.0823 H 1 UNL1 0.1520 52 H 13.8204 1.4252 -2.4997 H 1 UNL1 0.1436 53 H -0.1562 -2.3832 -0.2634 H 1 UNL1 0.1469 54 H 0.3917 0.6342 0.1694 H 1 UNL1 0.1476 55 H -13.9308 3.6351 -0.5544 H 1 UNL1 0.1455 56 H -11.8427 -1.2594 -0.3901 H 1 UNL1 0.1442 57 H -9.0324 -1.3263 -1.5952 H 1 UNL1 0.1485 58 H -9.9258 -2.6490 -0.8538 H 1 UNL1 0.1403 59 H -12.1265 1.5685 0.8081 H 1 UNL1 0.1467 60 H -11.6466 2.9315 -0.1975 H 1 UNL1 0.1407 61 H 14.1138 2.8926 -0.5578 H 1 UNL1 0.1398 62 H 14.9973 1.4056 -0.1925 H 1 UNL1 0.1453 63 H 13.7351 1.8963 1.8029 H 1 UNL1 0.1365 64 H 12.2843 2.3360 0.8998 H 1 UNL1 0.1392 65 H 10.7302 -0.3707 -2.7127 H 1 UNL1 0.1622 66 H 12.1827 0.0463 -3.6292 H 1 UNL1 0.1520 67 H 12.1130 -1.4783 -2.7357 H 1 UNL1 0.1557 68 H 11.3019 -0.9038 2.4285 H 1 UNL1 0.1493 69 H 12.3898 0.2373 3.2269 H 1 UNL1 0.1457 70 H 10.9645 0.8253 2.3647 H 1 UNL1 0.1498 71 H 14.3350 -0.8461 0.2040 H 1 UNL1 0.1529 72 H 14.4665 -0.5347 1.9388 H 1 UNL1 0.1447 73 H 13.4117 -1.8236 1.3496 H 1 UNL1 0.1432 74 H -13.2257 0.5124 -1.3061 H 1 UNL1 0.1481 75 H -12.4953 1.7985 -2.2573 H 1 UNL1 0.1474 76 H -8.8995 -0.1928 0.7290 H 1 UNL1 0.1521 77 H -9.6400 -1.6264 1.4288 H 1 UNL1 0.1492 78 H 8.2159 2.5040 -0.6859 H 1 UNL1 0.1604 79 H 6.9245 2.4065 0.5192 H 1 UNL1 0.1547 80 H 8.6043 2.3470 1.0394 H 1 UNL1 0.1577 81 H -2.5767 -3.7295 0.5546 H 1 UNL1 0.1592 82 H -3.5206 -3.7113 -0.9468 H 1 UNL1 0.1555 83 H -1.7688 -3.5317 -1.0093 H 1 UNL1 0.1574 84 H 2.8318 2.0998 -0.1084 H 1 UNL1 0.1586 85 H 1.8796 1.6167 1.3063 H 1 UNL1 0.1580 86 H 3.6232 1.8129 1.4530 H 1 UNL1 0.1557 87 H -13.9506 1.1630 2.4806 H 1 UNL1 0.1575 88 H -15.5446 0.5865 1.9773 H 1 UNL1 0.1492 89 H -14.1164 0.1699 1.0250 H 1 UNL1 0.1580 90 H -16.8805 2.1979 0.4939 H 1 UNL1 0.1553 91 H -16.3502 3.1117 1.9163 H 1 UNL1 0.1550 92 H -16.1562 3.7976 0.2993 H 1 UNL1 0.1509 93 H -9.7063 0.8157 -2.9687 H 1 UNL1 0.1578 94 H -10.0771 2.2658 -2.0254 H 1 UNL1 0.1517 95 H -8.9822 1.0457 -1.3704 H 1 UNL1 0.1571 96 H -7.1943 -3.5271 2.0079 H 1 UNL1 0.1611 97 H -8.6879 -3.8153 1.1056 H 1 UNL1 0.1539 98 H -7.1286 -4.0345 0.3112 H 1 UNL1 0.1594 @BOND 1 66 6 1 2 93 14 1 3 67 6 1 4 65 6 1 5 6 24 1 6 52 39 1 7 75 4 1 8 94 14 1 9 14 95 1 10 14 22 1 11 57 2 1 12 39 24 2 13 39 16 1 14 24 1 1 15 22 4 1 16 22 38 2 17 4 74 1 18 4 3 1 19 83 10 1 20 82 10 1 21 58 2 1 22 38 2 1 23 38 56 1 24 47 30 1 25 2 5 1 26 78 9 1 27 61 16 1 28 55 37 1 29 10 19 1 30 10 81 1 31 16 62 1 32 16 17 1 33 19 30 1 34 19 34 2 35 30 28 2 36 53 35 1 37 41 25 1 38 44 27 1 39 60 3 1 40 42 1 1 41 1 25 1 42 1 40 1 43 50 33 1 44 34 35 1 45 34 51 1 46 35 36 2 47 25 26 2 48 84 11 1 49 3 37 1 50 3 59 1 51 46 29 1 52 49 32 1 53 29 27 1 54 29 18 2 55 37 23 2 56 36 33 1 57 36 54 1 58 26 18 1 59 26 43 1 60 27 31 2 61 33 20 2 62 18 9 1 63 71 8 1 64 9 79 1 65 9 80 1 66 28 32 1 67 28 45 1 68 32 21 2 69 92 13 1 70 98 15 1 71 31 20 1 72 31 48 1 73 20 11 1 74 90 13 1 75 5 21 1 76 5 76 1 77 5 77 1 78 21 15 1 79 11 85 1 80 11 86 1 81 23 13 1 82 23 12 1 83 13 91 1 84 64 17 1 85 17 40 1 86 17 63 1 87 89 12 1 88 15 97 1 89 15 96 1 90 40 8 1 91 40 7 1 92 8 73 1 93 8 72 1 94 12 88 1 95 12 87 1 96 7 70 1 97 7 68 1 98 7 69 1