@MOLECULE (2r,2'r)-2,2'-dimethyl-beta,beta-carotene 102 103 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 12.4323 -0.3257 0.8752 C.3 1 UNL1 0.1032 2 C -12.4311 0.3306 0.8689 C.3 1 UNL1 0.1032 3 C 13.8618 0.2062 0.5698 C.3 1 UNL1 -0.1013 4 C -13.8600 -0.2041 0.5646 C.3 1 UNL1 -0.1013 5 C 11.8671 0.2707 2.1757 C.3 1 UNL1 -0.4567 6 C -11.8710 -0.2526 2.1775 C.3 1 UNL1 -0.4567 7 C 12.4979 -1.8607 1.0078 C.3 1 UNL1 -0.4628 8 C -12.4972 1.8670 0.9864 C.3 1 UNL1 -0.4627 9 C 14.8045 0.1231 1.7745 C.3 1 UNL1 -0.4520 10 C -14.8075 -0.1046 1.7644 C.3 1 UNL1 -0.4520 11 C 10.7925 1.2817 -2.2933 C.3 1 UNL1 -0.4542 12 C -10.7792 -1.3157 -2.2727 C.3 1 UNL1 -0.4541 13 C 7.8495 -2.3433 0.7409 C.3 1 UNL1 -0.4534 14 C -7.8464 2.3437 0.7649 C.3 1 UNL1 -0.4533 15 C 2.8518 -2.2254 -0.8918 C.3 1 UNL1 -0.4527 16 C -2.8482 2.2206 -0.9426 C.3 1 UNL1 -0.4528 17 C 13.7937 1.6599 0.0751 C.3 1 UNL1 -0.2801 18 C -13.7921 -1.6632 0.0855 C.3 1 UNL1 -0.2800 19 C 13.0371 1.7192 -1.2546 C.3 1 UNL1 -0.2847 20 C -13.0324 -1.7361 -1.2420 C.3 1 UNL1 -0.2847 21 C 7.8233 -0.9138 0.3135 C.2 1 UNL1 0.0619 22 C -7.8239 0.9199 0.3193 C.2 1 UNL1 0.0620 23 C 2.9597 -0.7674 -0.5890 C.2 1 UNL1 0.0464 24 C -2.9648 0.7698 -0.6103 C.2 1 UNL1 0.0466 25 C 11.4885 0.0334 -0.2558 C.2 1 UNL1 -0.1135 26 C -11.4844 -0.0424 -0.2550 C.2 1 UNL1 -0.1133 27 C 11.7551 0.9484 -1.1998 C.2 1 UNL1 0.0212 28 C -11.7482 -0.9688 -1.1890 C.2 1 UNL1 0.0212 29 C 10.2147 -0.6974 -0.2530 C.2 1 UNL1 -0.1152 30 C -10.2104 0.6881 -0.2584 C.2 1 UNL1 -0.1157 31 C 9.1043 -0.2042 0.3085 C.2 1 UNL1 -0.2033 32 C -9.1043 0.2089 0.3227 C.2 1 UNL1 -0.2033 33 C 6.7023 -0.2653 -0.0585 C.2 1 UNL1 -0.2317 34 C -6.7073 0.2763 -0.0731 C.2 1 UNL1 -0.2323 35 C 5.3839 -0.8677 -0.1056 C.2 1 UNL1 -0.1235 36 C -5.3886 0.8779 -0.1239 C.2 1 UNL1 -0.1235 37 C 4.3047 -0.1957 -0.5434 C.2 1 UNL1 -0.1911 38 C -4.3117 0.2033 -0.5628 C.2 1 UNL1 -0.1912 39 C 1.8910 0.0236 -0.3603 C.2 1 UNL1 -0.2163 40 C -1.9007 -0.0204 -0.3591 C.2 1 UNL1 -0.2170 41 C 0.5138 -0.4292 -0.3544 C.2 1 UNL1 -0.1477 42 C -0.5229 0.4307 -0.3553 C.2 1 UNL1 -0.1476 43 H 14.2839 -0.4249 -0.2513 H 1 UNL1 0.1362 44 H -14.2776 0.4183 -0.2654 H 1 UNL1 0.1362 45 H 13.2923 2.2960 0.8277 H 1 UNL1 0.1427 46 H 14.8108 2.0735 -0.0446 H 1 UNL1 0.1345 47 H -13.2931 -2.2926 0.8452 H 1 UNL1 0.1427 48 H -14.8093 -2.0770 -0.0324 H 1 UNL1 0.1345 49 H 12.8412 2.7761 -1.5271 H 1 UNL1 0.1459 50 H 13.6715 1.3122 -2.0704 H 1 UNL1 0.1485 51 H -12.8397 -2.7955 -1.5062 H 1 UNL1 0.1458 52 H -13.6636 -1.3333 -2.0625 H 1 UNL1 0.1486 53 H 10.2395 -1.6699 -0.7473 H 1 UNL1 0.1529 54 H -10.2314 1.6490 -0.7752 H 1 UNL1 0.1530 55 H 10.8380 -0.0660 2.3489 H 1 UNL1 0.1506 56 H 12.4592 -0.0290 3.0452 H 1 UNL1 0.1454 57 H 11.8511 1.3646 2.1356 H 1 UNL1 0.1463 58 H -10.8463 0.0940 2.3567 H 1 UNL1 0.1504 59 H -12.4726 0.0472 3.0404 H 1 UNL1 0.1454 60 H -11.8454 -1.3465 2.1440 H 1 UNL1 0.1463 61 H 12.7737 -2.3272 0.0567 H 1 UNL1 0.1453 62 H 13.2352 -2.1649 1.7570 H 1 UNL1 0.1455 63 H 11.5325 -2.2751 1.3174 H 1 UNL1 0.1473 64 H -12.7845 2.3241 0.0342 H 1 UNL1 0.1452 65 H -13.2265 2.1769 1.7413 H 1 UNL1 0.1454 66 H -11.5295 2.2868 1.2811 H 1 UNL1 0.1473 67 H 14.8174 -0.8818 2.2092 H 1 UNL1 0.1439 68 H 15.8324 0.3666 1.4835 H 1 UNL1 0.1403 69 H 14.5135 0.8224 2.5658 H 1 UNL1 0.1463 70 H -14.8130 0.9033 2.1927 H 1 UNL1 0.1440 71 H -15.8362 -0.3401 1.4700 H 1 UNL1 0.1402 72 H -14.5270 -0.8017 2.5615 H 1 UNL1 0.1462 73 H 10.2262 2.1919 -2.0463 H 1 UNL1 0.1584 74 H 11.3021 1.4583 -3.2492 H 1 UNL1 0.1507 75 H 10.0555 0.4845 -2.4660 H 1 UNL1 0.1598 76 H -10.2077 -2.2174 -2.0073 H 1 UNL1 0.1584 77 H -11.2831 -1.5123 -3.2277 H 1 UNL1 0.1506 78 H -10.0458 -0.5173 -2.4564 H 1 UNL1 0.1598 79 H 9.0972 0.7801 0.7811 H 1 UNL1 0.1617 80 H -9.0990 -0.7635 0.8193 H 1 UNL1 0.1619 81 H 6.7554 0.7836 -0.3601 H 1 UNL1 0.1561 82 H -6.7643 -0.7684 -0.3880 H 1 UNL1 0.1562 83 H 8.8228 -2.6408 1.1548 H 1 UNL1 0.1562 84 H 7.1004 -2.5455 1.5203 H 1 UNL1 0.1596 85 H 7.6347 -3.0143 -0.1036 H 1 UNL1 0.1592 86 H -8.8306 2.6497 1.1450 H 1 UNL1 0.1561 87 H -7.1236 2.5219 1.5747 H 1 UNL1 0.1601 88 H -7.5906 3.0241 -0.0602 H 1 UNL1 0.1590 89 H 5.3028 -1.8996 0.2396 H 1 UNL1 0.1475 90 H -5.3053 1.9097 0.2210 H 1 UNL1 0.1476 91 H 4.3838 0.8403 -0.8788 H 1 UNL1 0.1540 92 H -4.3937 -0.8330 -0.8966 H 1 UNL1 0.1541 93 H 2.0366 1.0872 -0.1554 H 1 UNL1 0.1524 94 H -2.0500 -1.0792 -0.1337 H 1 UNL1 0.1527 95 H 0.3493 -1.5071 -0.3505 H 1 UNL1 0.1478 96 H -0.3585 1.5088 -0.3549 H 1 UNL1 0.1479 97 H 2.8024 -2.8157 0.0352 H 1 UNL1 0.1584 98 H 1.9536 -2.4608 -1.4800 H 1 UNL1 0.1583 99 H 3.7102 -2.5920 -1.4719 H 1 UNL1 0.1560 100 H -2.7341 2.8244 -0.0303 H 1 UNL1 0.1584 101 H -1.9804 2.4265 -1.5851 H 1 UNL1 0.1589 102 H -3.7302 2.5965 -1.4792 H 1 UNL1 0.1556 @BOND 1 74 11 1 2 77 12 1 3 75 11 1 4 78 12 1 5 11 73 1 6 11 27 1 7 12 76 1 8 12 28 1 9 50 19 1 10 52 20 1 11 101 16 1 12 49 19 1 13 51 20 1 14 98 15 1 15 102 16 1 16 99 15 1 17 19 27 1 18 19 17 1 19 20 28 1 20 20 18 1 21 27 25 2 22 28 26 2 23 16 24 1 24 16 100 1 25 92 38 1 26 15 23 1 27 15 97 1 28 91 37 1 29 54 30 1 30 53 29 1 31 24 38 1 32 24 40 2 33 23 37 1 34 23 39 2 35 38 36 2 36 37 35 2 37 82 34 1 38 39 41 1 39 39 93 1 40 81 33 1 41 40 42 1 42 40 94 1 43 42 96 1 44 42 41 2 45 41 95 1 46 44 4 1 47 30 26 1 48 30 32 2 49 25 29 1 50 25 1 1 51 26 2 1 52 29 31 2 53 43 3 1 54 36 34 1 55 36 90 1 56 35 33 1 57 35 89 1 58 85 13 1 59 34 22 2 60 88 14 1 61 33 21 2 62 46 17 1 63 48 18 1 64 64 8 1 65 61 7 1 66 17 3 1 67 17 45 1 68 18 4 1 69 18 47 1 70 31 21 1 71 31 79 1 72 21 13 1 73 22 32 1 74 22 14 1 75 32 80 1 76 4 2 1 77 4 10 1 78 3 1 1 79 3 9 1 80 13 83 1 81 13 84 1 82 14 86 1 83 14 87 1 84 2 8 1 85 2 6 1 86 1 7 1 87 1 5 1 88 8 66 1 89 8 65 1 90 7 63 1 91 7 62 1 92 71 10 1 93 68 9 1 94 10 70 1 95 10 72 1 96 9 67 1 97 9 69 1 98 57 5 1 99 60 6 1 100 5 55 1 101 5 56 1 102 6 58 1 103 6 59 1