@MOLECULE alisol b 82 86 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.2295 1.1223 0.5802 C.3 1 UNL1 0.0689 2 C -0.2527 1.2753 1.0711 C.3 1 UNL1 0.0477 3 C 2.9366 -0.7638 -0.1556 C.3 1 UNL1 0.0881 4 C -5.7526 -0.4025 0.3563 C.3 1 UNL1 -0.0939 5 C 1.4566 -0.3658 0.1766 C.3 1 UNL1 -0.1822 6 C 3.9096 0.2718 0.4692 C.3 1 UNL1 -0.1457 7 C 0.4770 -0.7598 -0.9533 C.3 1 UNL1 0.1679 8 C -4.4137 -0.0706 -0.2819 C.3 1 UNL1 0.1394 9 C -3.0618 1.6848 -1.4999 C.3 1 UNL1 -0.0767 10 C -4.4251 1.3543 -0.8574 C.3 1 UNL1 -0.3296 11 C 1.4487 2.0420 -0.6375 C.3 1 UNL1 -0.4692 12 C 3.1388 -2.1827 0.4099 C.3 1 UNL1 -0.4716 13 C -0.5680 0.4447 2.3247 C.3 1 UNL1 -0.4584 14 C -5.1203 -2.9157 0.7576 C.3 1 UNL1 -0.4775 15 C -7.1560 -1.9269 1.8970 C.3 1 UNL1 -0.4782 16 C 6.2970 1.0628 0.2795 C.3 1 UNL1 -0.4576 17 C 5.8413 -0.9584 1.6656 C.3 1 UNL1 -0.4497 18 C -3.1684 2.9683 -2.3322 C.3 1 UNL1 -0.4486 19 H -0.0609 -2.5315 -1.6785 H 1 UNL1 0.3161 20 H -4.9095 -1.2218 -1.8174 H 1 UNL1 0.3365 21 O 6.5130 -1.8224 -0.8863 O.2 1 UNL1 -0.4796 22 C -0.9992 -0.5391 -0.5691 C.3 1 UNL1 -0.3545 23 C 2.1813 1.5561 1.7235 C.3 1 UNL1 -0.3015 24 C -0.6662 2.7572 1.3302 C.3 1 UNL1 -0.2927 25 C 3.2307 -0.8017 -1.6736 C.3 1 UNL1 -0.2836 26 C -1.8125 3.0685 0.3373 C.3 1 UNL1 -0.2719 27 C 3.4209 0.6653 1.8629 C.3 1 UNL1 -0.2684 28 C 4.7285 -0.7502 -2.0116 C.3 1 UNL1 -0.3861 29 O 0.6805 -2.1488 -1.1750 O.3 1 UNL1 -0.5791 30 O -4.0985 -0.9792 -1.3151 O.3 1 UNL1 -0.5663 31 C -2.0163 1.7975 -0.4439 C.2 1 UNL1 -0.0518 32 C 5.6188 -1.0158 -0.8229 C.2 1 UNL1 0.4758 33 O -6.5869 -1.2751 -0.4133 O.3 1 UNL1 -0.3818 34 C -6.0938 -1.7786 0.8401 C.3 1 UNL1 0.2257 35 C 5.3896 -0.1740 0.4328 C.3 1 UNL1 -0.0127 36 C -1.1707 0.8329 -0.0502 C.2 1 UNL1 -0.0590 37 H -2.7963 0.8416 -2.1960 H 1 UNL1 0.1610 38 H 3.8498 1.1928 -0.1746 H 1 UNL1 0.1476 39 H 1.1741 -0.9754 1.0758 H 1 UNL1 0.1595 40 H -6.2766 0.4570 0.7861 H 1 UNL1 0.1549 41 H -1.6619 -0.7396 -1.4382 H 1 UNL1 0.1693 42 H -1.3021 -1.2856 0.1972 H 1 UNL1 0.1680 43 H 0.7107 -0.2391 -1.9073 H 1 UNL1 0.1188 44 H 2.5007 2.6024 1.5576 H 1 UNL1 0.1370 45 H 1.6466 1.5767 2.6906 H 1 UNL1 0.1387 46 H -3.5742 -0.2116 0.4417 H 1 UNL1 0.1571 47 H -0.9997 2.9012 2.3682 H 1 UNL1 0.1355 48 H 0.1787 3.4450 1.1896 H 1 UNL1 0.1393 49 H 2.7848 -1.7250 -2.1008 H 1 UNL1 0.1679 50 H 2.7202 0.0373 -2.1812 H 1 UNL1 0.1377 51 H -2.7333 3.3685 0.8638 H 1 UNL1 0.1400 52 H -1.5447 3.9070 -0.3280 H 1 UNL1 0.1423 53 H 3.1895 -0.2337 2.4630 H 1 UNL1 0.1414 54 H 4.2086 1.2049 2.4194 H 1 UNL1 0.1347 55 H -5.2243 1.4451 -1.6164 H 1 UNL1 0.1526 56 H -4.6591 2.0874 -0.0658 H 1 UNL1 0.1451 57 H 4.9572 -1.4816 -2.8147 H 1 UNL1 0.1697 58 H 4.9943 0.2407 -2.4304 H 1 UNL1 0.1574 59 H 1.4418 3.1000 -0.3575 H 1 UNL1 0.1421 60 H 2.4083 1.8422 -1.1250 H 1 UNL1 0.1492 61 H 0.6599 1.9126 -1.3877 H 1 UNL1 0.1545 62 H 2.3542 -2.8628 0.0461 H 1 UNL1 0.1724 63 H 4.0915 -2.6247 0.1004 H 1 UNL1 0.1522 64 H 3.1002 -2.1943 1.5026 H 1 UNL1 0.1379 65 H -0.0302 0.8107 3.2049 H 1 UNL1 0.1428 66 H -1.6403 0.4851 2.5512 H 1 UNL1 0.1486 67 H -0.3036 -0.6111 2.1943 H 1 UNL1 0.1520 68 H -4.5463 -3.0172 1.6875 H 1 UNL1 0.1593 69 H -5.6346 -3.8685 0.5740 H 1 UNL1 0.1595 70 H -4.3927 -2.7879 -0.0614 H 1 UNL1 0.1867 71 H -7.9519 -1.1770 1.7882 H 1 UNL1 0.1632 72 H -7.6436 -2.9097 1.8384 H 1 UNL1 0.1626 73 H -6.7323 -1.8240 2.9037 H 1 UNL1 0.1587 74 H 6.1700 1.7466 1.1259 H 1 UNL1 0.1507 75 H 7.3549 0.7724 0.2471 H 1 UNL1 0.1580 76 H 6.0794 1.6252 -0.6338 H 1 UNL1 0.1416 77 H 5.1577 -1.7781 1.9087 H 1 UNL1 0.1539 78 H 6.8306 -1.4108 1.4978 H 1 UNL1 0.1651 79 H 5.9186 -0.3179 2.5492 H 1 UNL1 0.1422 80 H -3.8396 2.8292 -3.1868 H 1 UNL1 0.1446 81 H -3.5530 3.8058 -1.7418 H 1 UNL1 0.1425 82 H -2.1889 3.2610 -2.7272 H 1 UNL1 0.1459 @BOND 1 80 18 1 2 57 28 1 3 82 18 1 4 58 28 1 5 18 81 1 6 18 9 1 7 37 9 1 8 50 25 1 9 49 25 1 10 28 25 1 11 28 32 1 12 43 7 1 13 20 30 1 14 19 29 1 15 25 3 1 16 55 10 1 17 9 10 1 18 9 31 1 19 41 22 1 20 61 11 1 21 30 8 1 22 29 7 1 23 60 11 1 24 7 22 1 25 7 5 1 26 21 32 2 27 10 8 1 28 10 56 1 29 32 35 1 30 11 59 1 31 11 1 1 32 76 16 1 33 22 36 1 34 22 42 1 35 31 36 2 36 31 26 1 37 33 4 1 38 33 34 1 39 52 26 1 40 8 4 1 41 8 46 1 42 38 6 1 43 3 5 1 44 3 12 1 45 3 6 1 46 70 14 1 47 36 2 1 48 62 12 1 49 63 12 1 50 5 1 1 51 5 39 1 52 75 16 1 53 16 35 1 54 16 74 1 55 26 51 1 56 26 24 1 57 4 40 1 58 4 34 1 59 12 64 1 60 35 6 1 61 35 17 1 62 6 27 1 63 69 14 1 64 1 2 1 65 1 23 1 66 14 34 1 67 14 68 1 68 34 15 1 69 2 24 1 70 2 13 1 71 48 24 1 72 24 47 1 73 78 17 1 74 44 23 1 75 17 77 1 76 17 79 1 77 23 27 1 78 23 45 1 79 71 15 1 80 72 15 1 81 27 54 1 82 27 53 1 83 15 73 1 84 67 13 1 85 13 66 1 86 13 65 1