@MOLECULE kalihinol f 61 63 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.9359 -0.1590 0.8242 O.3 1 UNL1 -0.4587 2 O 1.7604 -2.4272 1.8954 O.3 1 UNL1 -0.5647 3 N 4.0146 1.6357 -1.2275 N.1 1 UNL1 -0.5842 4 N 0.0627 -1.5691 -1.2195 N.1 1 UNL1 -0.5435 5 N -3.1579 0.5629 -1.6134 N.1 1 UNL1 -0.5554 6 C 1.0571 -0.0681 0.4693 C.3 1 UNL1 -0.1369 7 C 0.0331 1.0626 0.2438 C.3 1 UNL1 -0.1718 8 C 2.3405 0.0896 -0.3766 C.3 1 UNL1 -0.1558 9 C -1.1756 0.9907 1.2149 C.3 1 UNL1 0.2942 10 C 2.9736 1.5081 -0.2417 C.3 1 UNL1 0.3065 11 C 0.4298 -1.4567 0.1502 C.3 1 UNL1 0.0498 12 C 0.7120 2.4345 0.3927 C.3 1 UNL1 -0.2712 13 C 3.3477 -0.9972 0.0389 C.3 1 UNL1 -0.2755 14 C 1.8919 2.5687 -0.5648 C.3 1 UNL1 -0.3134 15 C 1.4555 -2.5873 0.5216 C.3 1 UNL1 0.3087 16 C 2.7887 -2.3999 -0.2092 C.3 1 UNL1 -0.2990 17 C -2.1355 2.1945 1.0626 C.3 1 UNL1 -0.3212 18 C -3.3283 0.1093 0.7889 C.3 1 UNL1 0.0906 19 C -3.5342 1.5785 1.1842 C.3 1 UNL1 -0.3152 20 C -0.7867 0.7746 2.6791 C.3 1 UNL1 -0.4873 21 C 3.5914 1.7590 1.1467 C.3 1 UNL1 -0.4760 22 C 0.8581 -3.9754 0.2913 C.3 1 UNL1 -0.5129 23 C -3.8230 -0.2577 -0.6533 C.3 1 UNL1 0.2876 24 C -5.3465 -0.0427 -0.7512 C.3 1 UNL1 -0.4864 25 C -3.4935 -1.7381 -0.9211 C.3 1 UNL1 -0.4809 26 C 4.8697 1.7290 -2.0323 C.1 1 UNL1 0.2605 27 C -0.2274 -1.6189 -2.3591 C.1 1 UNL1 0.2562 28 C -2.5400 1.2252 -2.3657 C.1 1 UNL1 0.2610 29 H 1.3564 -0.0793 1.5485 H 1 UNL1 0.1685 30 H -0.3708 0.9682 -0.7970 H 1 UNL1 0.1667 31 H 2.0775 -0.0514 -1.4544 H 1 UNL1 0.1569 32 H -0.4887 -1.6021 0.7871 H 1 UNL1 0.1684 33 H -0.0093 3.2490 0.1833 H 1 UNL1 0.1453 34 H 1.0429 2.5876 1.4375 H 1 UNL1 0.1457 35 H 3.5987 -0.8944 1.1148 H 1 UNL1 0.1597 36 H 4.2965 -0.8690 -0.5145 H 1 UNL1 0.1417 37 H 2.3254 3.5839 -0.5060 H 1 UNL1 0.1471 38 H 1.5507 2.4484 -1.6124 H 1 UNL1 0.1582 39 H 3.5148 -3.1586 0.1431 H 1 UNL1 0.1556 40 H 2.6478 -2.5754 -1.2922 H 1 UNL1 0.1507 41 H -1.9516 2.9708 1.8182 H 1 UNL1 0.1496 42 H -2.0170 2.6746 0.0738 H 1 UNL1 0.1561 43 H -3.7788 -0.5941 1.5204 H 1 UNL1 0.1331 44 H -4.2625 2.0948 0.5397 H 1 UNL1 0.1517 45 H -3.9210 1.6594 2.2138 H 1 UNL1 0.1454 46 H -1.6633 0.8500 3.3325 H 1 UNL1 0.1542 47 H -0.3675 -0.2281 2.8310 H 1 UNL1 0.1595 48 H -0.0454 1.5061 3.0145 H 1 UNL1 0.1548 49 H 2.8960 1.4775 1.9454 H 1 UNL1 0.1618 50 H 3.8539 2.8137 1.2805 H 1 UNL1 0.1518 51 H 4.5088 1.1759 1.2903 H 1 UNL1 0.1579 52 H 1.5250 -4.7548 0.6796 H 1 UNL1 0.1620 53 H 0.7041 -4.1725 -0.7767 H 1 UNL1 0.1664 54 H -0.1123 -4.0928 0.7846 H 1 UNL1 0.1509 55 H 1.0164 -2.7085 2.4589 H 1 UNL1 0.3137 56 H -5.7281 -0.3926 -1.7186 H 1 UNL1 0.1628 57 H -5.8758 -0.5933 0.0328 H 1 UNL1 0.1557 58 H -5.6180 1.0148 -0.6655 H 1 UNL1 0.1547 59 H -3.7274 -2.0199 -1.9542 H 1 UNL1 0.1611 60 H -2.4227 -1.9338 -0.7674 H 1 UNL1 0.1747 61 H -4.0504 -2.4000 -0.2524 H 1 UNL1 0.1522 @BOND 1 28 5 3 2 27 4 3 3 26 3 3 4 59 25 1 5 56 24 1 6 5 23 1 7 38 14 1 8 31 8 1 9 40 16 1 10 3 10 1 11 4 11 1 12 25 60 1 13 25 23 1 14 25 61 1 15 30 7 1 16 53 22 1 17 24 58 1 18 24 23 1 19 24 57 1 20 23 18 1 21 14 37 1 22 14 10 1 23 14 12 1 24 36 13 1 25 8 10 1 26 8 13 1 27 8 6 1 28 10 21 1 29 16 13 1 30 16 39 1 31 16 15 1 32 13 35 1 33 42 17 1 34 11 6 1 35 11 15 1 36 11 32 1 37 33 12 1 38 7 12 1 39 7 6 1 40 7 9 1 41 22 15 1 42 22 52 1 43 22 54 1 44 12 34 1 45 6 29 1 46 15 2 1 47 44 19 1 48 18 1 1 49 18 19 1 50 18 43 1 51 1 9 1 52 17 19 1 53 17 9 1 54 17 41 1 55 21 50 1 56 21 51 1 57 21 49 1 58 19 45 1 59 9 20 1 60 2 55 1 61 20 47 1 62 20 48 1 63 20 46 1