@MOLECULE melezitose 66 68 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.1714 0.7661 -1.8137 C.3 1 UNL1 0.2704 2 C 2.9960 -0.0502 0.2635 C.3 1 UNL1 0.0391 3 C 3.0333 -1.5043 -0.2361 C.3 1 UNL1 0.0855 4 C 2.0038 -1.7072 -1.3641 C.3 1 UNL1 0.0426 5 C 2.1450 -0.6399 -2.4598 C.3 1 UNL1 0.0405 6 C -2.6620 -1.2956 -0.2140 C.3 1 UNL1 0.0467 7 C -2.1208 -2.6761 0.2099 C.3 1 UNL1 0.0782 8 C -0.7961 -2.5460 0.9731 C.3 1 UNL1 0.0370 9 C -0.9155 -1.5284 2.1102 C.3 1 UNL1 0.0329 10 C -1.4747 -0.1887 1.5740 C.3 1 UNL1 0.2897 11 C -0.1813 1.6607 0.7780 C.3 1 UNL1 0.3723 12 C -1.5604 3.0291 -0.5461 C.3 1 UNL1 0.0259 13 C -0.2063 3.0293 -1.2755 C.3 1 UNL1 0.0573 14 C 0.6777 2.0458 -0.4685 C.3 1 UNL1 0.0429 15 C 4.1680 0.2893 1.1913 C.3 1 UNL1 -0.0155 16 C -4.1356 -1.4272 -0.6416 C.3 1 UNL1 -0.0109 17 C -2.6084 2.1849 -1.2868 C.3 1 UNL1 -0.0463 18 C 0.4847 1.9587 2.1432 C.3 1 UNL1 -0.0705 19 H 2.5443 -3.2114 0.6327 H 1 UNL1 0.3490 20 H 1.7725 -3.1545 -2.6929 H 1 UNL1 0.3426 21 H 0.2233 -0.6023 -2.9246 H 1 UNL1 0.3337 22 H 3.9053 2.2447 1.1400 H 1 UNL1 0.3180 23 H -1.4812 -4.2227 -0.8330 H 1 UNL1 0.3366 24 H 0.1378 -3.7871 2.1952 H 1 UNL1 0.3371 25 H 1.0503 -1.2402 2.0621 H 1 UNL1 0.3354 26 H -4.3336 0.4605 -1.1852 H 1 UNL1 0.3473 27 H 0.0006 4.9626 -1.6821 H 1 UNL1 0.3261 28 H -3.2188 1.1903 0.3062 H 1 UNL1 0.3593 29 H -1.0071 3.0609 2.8222 H 1 UNL1 0.3242 30 O 2.6385 -2.2647 0.8889 O.3 1 UNL1 -0.5784 31 O 2.3043 -2.9842 -1.8824 O.3 1 UNL1 -0.5645 32 O 1.0903 -0.7420 -3.3756 O.3 1 UNL1 -0.5242 33 O 3.9152 1.5301 1.8121 O.3 1 UNL1 -0.5349 34 O -1.8821 -3.3425 -1.0137 O.3 1 UNL1 -0.5531 35 O -0.5483 -3.8385 1.4931 O.3 1 UNL1 -0.5657 36 O 0.3253 -1.3323 2.7275 O.3 1 UNL1 -0.5318 37 O -4.4892 -0.4383 -1.5698 O.3 1 UNL1 -0.5768 38 O 0.4401 4.2749 -1.1430 O.3 1 UNL1 -0.5519 39 O -3.6157 1.8002 -0.3778 O.3 1 UNL1 -0.5500 40 O -0.4771 2.2836 3.1161 O.3 1 UNL1 -0.5113 41 O -0.5107 0.2990 0.6663 O.3 1 UNL1 -0.4796 42 O 0.8820 0.8976 -1.2548 O.3 1 UNL1 -0.4365 43 O 3.1662 0.8386 -0.8345 O.3 1 UNL1 -0.4517 44 O -2.6872 -0.4006 0.8966 O.3 1 UNL1 -0.4667 45 O -1.3476 2.4501 0.7359 O.3 1 UNL1 -0.4256 46 H 2.4087 1.6021 -2.5012 H 1 UNL1 0.1502 47 H 2.0224 0.1633 0.7645 H 1 UNL1 0.1609 48 H 4.0474 -1.8322 -0.5517 H 1 UNL1 0.1504 49 H 0.9588 -1.7291 -0.9599 H 1 UNL1 0.1560 50 H 3.0509 -0.8060 -3.0880 H 1 UNL1 0.1722 51 H 4.2283 -0.4245 2.0381 H 1 UNL1 0.1665 52 H 5.1316 0.3270 0.6549 H 1 UNL1 0.1301 53 H -2.0375 -0.8496 -1.0180 H 1 UNL1 0.1561 54 H -2.8606 -3.2627 0.8002 H 1 UNL1 0.1500 55 H 0.0476 -2.2942 0.2837 H 1 UNL1 0.1466 56 H -1.5558 -1.9052 2.9447 H 1 UNL1 0.1756 57 H -1.7490 0.5432 2.3692 H 1 UNL1 0.1826 58 H -4.2984 -2.3724 -1.2010 H 1 UNL1 0.1620 59 H -4.8145 -1.3761 0.2301 H 1 UNL1 0.1308 60 H -1.9358 4.0455 -0.3017 H 1 UNL1 0.1635 61 H -0.2685 2.7564 -2.3480 H 1 UNL1 0.1476 62 H 1.6367 2.5261 -0.1699 H 1 UNL1 0.1723 63 H -3.1455 2.7691 -2.0559 H 1 UNL1 0.1465 64 H -2.1651 1.2792 -1.7445 H 1 UNL1 0.1350 65 H 0.9763 1.0540 2.5646 H 1 UNL1 0.1821 66 H 1.2242 2.7752 2.0689 H 1 UNL1 0.1384 @BOND 1 32 21 1 2 32 5 1 3 50 5 1 4 20 31 1 5 46 1 1 6 5 1 1 7 5 4 1 8 61 13 1 9 63 17 1 10 31 4 1 11 1 42 1 12 1 43 1 13 64 17 1 14 27 38 1 15 37 26 1 16 37 16 1 17 4 49 1 18 4 3 1 19 17 12 1 20 17 39 1 21 13 38 1 22 13 12 1 23 13 14 1 24 42 14 1 25 58 16 1 26 53 6 1 27 34 23 1 28 34 7 1 29 43 2 1 30 16 6 1 31 16 59 1 32 48 3 1 33 12 60 1 34 12 45 1 35 14 62 1 36 14 11 1 37 39 28 1 38 3 2 1 39 3 30 1 40 6 7 1 41 6 44 1 42 7 54 1 43 7 8 1 44 2 47 1 45 2 15 1 46 55 8 1 47 19 30 1 48 52 15 1 49 41 11 1 50 41 10 1 51 45 11 1 52 11 18 1 53 44 10 1 54 8 35 1 55 8 9 1 56 22 33 1 57 15 33 1 58 15 51 1 59 35 24 1 60 10 9 1 61 10 57 1 62 25 36 1 63 66 18 1 64 9 36 1 65 9 56 1 66 18 65 1 67 18 40 1 68 29 40 1