@MOLECULE oleuropein 70 72 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.4429 1.3055 0.7642 C.3 1 UNL1 -0.0273 2 C 2.0644 -0.6979 0.1823 C.3 1 UNL1 0.3263 3 C 1.0148 -2.7388 -0.3329 C.3 1 UNL1 0.2619 4 C 1.1829 -4.2392 -0.0194 C.3 1 UNL1 0.0330 5 C -1.3464 -2.7977 -0.3328 C.3 1 UNL1 0.0848 6 C -0.0494 -4.9931 -0.5501 C.3 1 UNL1 0.0705 7 C -1.3641 -4.3266 -0.0933 C.3 1 UNL1 0.0609 8 C -4.2866 1.4931 0.9696 C.ar 1 UNL1 -0.2300 9 C -4.0987 3.6489 -0.1243 C.ar 1 UNL1 -0.1689 10 C -5.3470 3.4707 -0.7262 C.ar 1 UNL1 -0.2147 11 C 2.3514 2.2878 1.2505 C.3 1 UNL1 -0.3618 12 C -1.2284 1.9877 0.4659 C.3 1 UNL1 -0.0146 13 C -2.2015 2.8306 1.3010 C.3 1 UNL1 -0.3116 14 C -2.5010 -2.1052 0.4042 C.3 1 UNL1 -0.0115 15 C 4.6922 -0.3189 3.0078 C.3 1 UNL1 -0.4538 16 C 5.2252 4.7085 -0.7023 C.3 1 UNL1 -0.1667 17 H 3.0752 -4.2273 -0.5991 H 1 UNL1 0.3382 18 H 0.7389 -6.7629 -0.1573 H 1 UNL1 0.3395 19 H -2.4484 -5.7790 -0.8670 H 1 UNL1 0.3360 20 H -3.6984 -0.6675 -0.2587 H 1 UNL1 0.3279 21 H -7.0239 0.0844 0.1203 H 1 UNL1 0.3477 22 H -7.6047 2.7592 -1.5785 H 1 UNL1 0.3386 23 C -3.5700 2.6679 0.7133 C.ar 1 UNL1 0.0247 24 C -5.5103 1.2951 0.3413 C.ar 1 UNL1 0.2028 25 C -6.0449 2.2953 -0.4929 C.ar 1 UNL1 0.1306 26 O 4.8738 2.6807 -2.3459 O.2 1 UNL1 -0.5271 27 O 1.0755 2.5407 -0.8130 O.2 1 UNL1 -0.4974 28 O 2.2705 -4.7694 -0.7520 O.3 1 UNL1 -0.5574 29 O -0.1011 -6.2852 0.0194 O.3 1 UNL1 -0.5662 30 O -2.4289 -4.7958 -0.8921 O.3 1 UNL1 -0.5507 31 O -2.7482 -0.9062 -0.3089 O.3 1 UNL1 -0.5565 32 O -6.1307 0.1063 0.5596 O.3 1 UNL1 -0.4694 33 O -7.2628 2.0080 -1.0397 O.3 1 UNL1 -0.4925 34 C 4.4367 2.5443 -1.2284 C.2 1 UNL1 0.6436 35 C 1.1387 2.3162 0.3666 C.2 1 UNL1 0.6106 36 O 2.0701 -2.0964 0.3514 O.3 1 UNL1 -0.4185 37 O 4.6249 3.4955 -0.2646 O.3 1 UNL1 -0.4245 38 O 0.0397 2.0558 1.1227 O.3 1 UNL1 -0.4518 39 C 3.0920 -0.1180 1.1003 C.2 1 UNL1 -0.1683 40 C 3.6776 1.4184 -0.7073 C.2 1 UNL1 -0.3592 41 C 3.6400 -0.8311 2.0907 C.2 1 UNL1 -0.0545 42 O 2.4020 -0.5217 -1.2189 O.2 1 UNL1 -0.3867 43 O -0.1773 -2.2765 0.2798 O.3 1 UNL1 -0.4500 44 C 3.1637 0.5136 -1.5713 C.2 1 UNL1 0.2673 45 H 4.3945 1.5887 1.2981 H 1 UNL1 0.1698 46 H 2.0745 2.0497 2.2994 H 1 UNL1 0.1782 47 H 2.7809 3.3177 1.2705 H 1 UNL1 0.1930 48 H 1.0387 -0.2731 0.2873 H 1 UNL1 0.1685 49 H 3.3362 -1.8667 2.2725 H 1 UNL1 0.1590 50 H 3.2778 0.5008 -2.6588 H 1 UNL1 0.1861 51 H 4.9872 -1.0607 3.7623 H 1 UNL1 0.1520 52 H 5.6069 -0.0464 2.4561 H 1 UNL1 0.1666 53 H 4.3612 0.5780 3.5526 H 1 UNL1 0.1624 54 H 1.0316 -2.4904 -1.4143 H 1 UNL1 0.1478 55 H 5.4445 5.2305 0.2345 H 1 UNL1 0.1370 56 H 6.1388 4.5145 -1.2748 H 1 UNL1 0.1436 57 H 4.5065 5.2659 -1.3133 H 1 UNL1 0.1380 58 H -1.4912 0.9103 0.4692 H 1 UNL1 0.1640 59 H -1.1684 2.3476 -0.5769 H 1 UNL1 0.1548 60 H 1.3554 -4.4228 1.0621 H 1 UNL1 0.1591 61 H -2.1709 2.5068 2.3624 H 1 UNL1 0.1641 62 H -1.8776 3.8908 1.3172 H 1 UNL1 0.1581 63 H -1.3614 -2.5458 -1.4176 H 1 UNL1 0.1642 64 H -0.0055 -5.1036 -1.6582 H 1 UNL1 0.1546 65 H -1.5746 -4.5804 0.9697 H 1 UNL1 0.1475 66 H -3.4007 -2.7433 0.4162 H 1 UNL1 0.1354 67 H -2.2114 -1.8208 1.4348 H 1 UNL1 0.1402 68 H -3.8935 0.7338 1.6427 H 1 UNL1 0.1803 69 H -3.5328 4.5576 -0.3243 H 1 UNL1 0.1622 70 H -5.7564 4.2384 -1.3755 H 1 UNL1 0.1600 @BOND 1 50 44 1 2 26 34 2 3 64 6 1 4 22 33 1 5 44 42 1 6 44 40 2 7 63 5 1 8 54 3 1 9 70 10 1 10 57 16 1 11 56 16 1 12 34 40 1 13 34 37 1 14 42 2 1 15 33 25 1 16 30 19 1 17 30 7 1 18 27 35 2 19 28 17 1 20 28 4 1 21 10 25 ar 22 10 9 ar 23 40 1 1 24 16 37 1 25 16 55 1 26 59 12 1 27 6 7 1 28 6 4 1 29 6 29 1 30 25 24 ar 31 3 4 1 32 3 43 1 33 3 36 1 34 5 7 1 35 5 43 1 36 5 14 1 37 69 9 1 38 31 20 1 39 31 14 1 40 18 29 1 41 9 23 ar 42 7 65 1 43 4 60 1 44 21 32 1 45 2 48 1 46 2 36 1 47 2 39 1 48 24 32 1 49 24 8 ar 50 35 38 1 51 35 11 1 52 14 66 1 53 14 67 1 54 12 58 1 55 12 38 1 56 12 13 1 57 23 8 ar 58 23 13 1 59 1 39 1 60 1 11 1 61 1 45 1 62 8 68 1 63 39 41 2 64 11 47 1 65 11 46 1 66 13 62 1 67 13 61 1 68 41 49 1 69 41 15 1 70 52 15 1 71 15 53 1 72 15 51 1