@MOLECULE insariotoxin 67 70 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.5825 -1.4240 -0.9881 C.3 1 UNL1 0.0748 2 C 1.9210 -0.1192 -0.5442 C.3 1 UNL1 0.0062 3 C 2.7596 -2.1746 0.3240 C.3 1 UNL1 0.0242 4 C 0.4617 -0.4748 -0.1076 C.3 1 UNL1 -0.0149 5 C 0.5264 -1.5422 1.0219 C.3 1 UNL1 0.0828 6 C 2.7728 0.2448 0.7252 C.3 1 UNL1 0.0588 7 C 3.4017 -1.0897 1.2264 C.3 1 UNL1 0.0725 8 C -1.7399 -1.5384 -0.9205 C.3 1 UNL1 0.1099 9 C -0.2448 0.7607 0.4883 C.3 1 UNL1 -0.0453 10 C -4.5207 0.8410 -0.5077 C.3 1 UNL1 -0.3748 11 C 1.9980 0.9669 -1.5974 C.3 1 UNL1 -0.4480 12 C -2.9571 -3.1932 0.5619 C.3 1 UNL1 -0.4654 13 C 5.1279 2.9698 0.0730 C.3 1 UNL1 -0.5117 14 C -1.3390 3.5566 -1.6034 C.3 1 UNL1 -0.5147 15 C -4.0110 0.3671 1.9212 C.3 1 UNL1 -0.4703 16 C -6.0586 1.6752 1.2876 C.3 1 UNL1 -0.4528 17 H 2.4585 -1.9636 2.7309 H 1 UNL1 0.3315 18 O 2.8675 2.9314 0.9474 O.2 1 UNL1 -0.5130 19 O -1.9181 2.8267 0.6304 O.2 1 UNL1 -0.5264 20 O -4.3251 -1.2691 -1.6937 O.2 1 UNL1 -0.5294 21 C 2.5647 -2.0493 -2.3291 C.3 1 UNL1 -0.1427 22 C -0.3519 -1.0087 -1.2973 C.3 1 UNL1 -0.3065 23 O 3.1354 -1.2631 2.5892 O.3 1 UNL1 -0.5388 24 C 3.8353 2.3689 0.5062 C.2 1 UNL1 0.6354 25 C -1.2986 2.6852 -0.3932 C.2 1 UNL1 0.6327 26 C -3.8406 -0.3819 -1.0378 C.2 1 UNL1 0.6124 27 O 3.8935 1.0228 0.3319 O.3 1 UNL1 -0.4256 28 O -0.4319 1.6663 -0.6030 O.3 1 UNL1 -0.4061 29 O -2.5369 -0.3745 -0.6671 O.3 1 UNL1 -0.4285 30 C -1.7459 -2.3575 0.3421 C.2 1 UNL1 0.0245 31 C -5.1221 0.5326 0.8817 C.3 1 UNL1 -0.0337 32 O 3.7250 -1.3702 -1.8344 O.3 1 UNL1 -0.3204 33 C -0.7245 -2.3458 1.2030 C.2 1 UNL1 -0.2232 34 O 1.5031 -2.5725 0.8103 O.3 1 UNL1 -0.3905 35 H 3.3208 -3.1245 0.2684 H 1 UNL1 0.1674 36 H 0.7956 -1.0394 1.9865 H 1 UNL1 0.1377 37 H 2.1995 0.7674 1.5164 H 1 UNL1 0.1690 38 H 4.5114 -1.0679 1.1500 H 1 UNL1 0.1691 39 H 2.6696 -3.1256 -2.4457 H 1 UNL1 0.1548 40 H 2.0767 -1.5627 -3.1710 H 1 UNL1 0.1545 41 H -0.4687 -0.2068 -2.0571 H 1 UNL1 0.1718 42 H 0.1969 -1.8376 -1.7873 H 1 UNL1 0.1595 43 H 1.3074 0.7915 -2.4293 H 1 UNL1 0.1508 44 H 1.7484 1.9530 -1.1770 H 1 UNL1 0.1728 45 H 3.0120 1.0328 -2.0197 H 1 UNL1 0.1636 46 H -1.2285 0.4984 0.9286 H 1 UNL1 0.1668 47 H 0.3613 1.2907 1.2461 H 1 UNL1 0.1453 48 H -0.7219 -2.9673 2.0981 H 1 UNL1 0.1618 49 H -2.1784 -2.1126 -1.7744 H 1 UNL1 0.1569 50 H -3.0632 -3.5283 1.6024 H 1 UNL1 0.1575 51 H -3.8854 -2.6609 0.2974 H 1 UNL1 0.1732 52 H -2.9290 -4.0972 -0.0679 H 1 UNL1 0.1669 53 H 4.9560 3.8879 -0.5093 H 1 UNL1 0.1830 54 H 5.7370 3.2435 0.9500 H 1 UNL1 0.1874 55 H 5.7293 2.2809 -0.5424 H 1 UNL1 0.1875 56 H -2.2457 4.1801 -1.6082 H 1 UNL1 0.1815 57 H -0.4694 4.2341 -1.6187 H 1 UNL1 0.1868 58 H -1.3119 2.9735 -2.5358 H 1 UNL1 0.1818 59 H -3.8145 1.6956 -0.4230 H 1 UNL1 0.1892 60 H -5.3159 1.1556 -1.2135 H 1 UNL1 0.1742 61 H -5.7125 -0.4142 0.8179 H 1 UNL1 0.1350 62 H -4.4205 0.1868 2.9198 H 1 UNL1 0.1445 63 H -3.3470 -0.4710 1.6758 H 1 UNL1 0.1521 64 H -3.3814 1.2683 1.9810 H 1 UNL1 0.1718 65 H -6.8737 1.8066 0.5689 H 1 UNL1 0.1412 66 H -6.5121 1.4832 2.2668 H 1 UNL1 0.1467 67 H -5.5179 2.6270 1.3629 H 1 UNL1 0.1546 @BOND 1 40 21 1 2 58 14 1 3 39 21 1 4 43 11 1 5 21 32 1 6 21 1 1 7 41 22 1 8 45 11 1 9 32 1 1 10 42 22 1 11 49 8 1 12 20 26 2 13 57 14 1 14 56 14 1 15 14 25 1 16 11 44 1 17 11 2 1 18 22 8 1 19 22 4 1 20 60 10 1 21 26 29 1 22 26 10 1 23 1 2 1 24 1 3 1 25 8 29 1 26 8 30 1 27 28 25 1 28 28 9 1 29 2 4 1 30 2 6 1 31 55 13 1 32 53 13 1 33 10 59 1 34 10 31 1 35 25 19 2 36 4 9 1 37 4 5 1 38 52 12 1 39 13 24 1 40 13 54 1 41 35 3 1 42 51 12 1 43 3 34 1 44 3 7 1 45 27 24 1 46 27 6 1 47 30 12 1 48 30 33 2 49 9 46 1 50 9 47 1 51 24 18 2 52 12 50 1 53 65 16 1 54 6 7 1 55 6 37 1 56 34 5 1 57 61 31 1 58 31 16 1 59 31 15 1 60 5 33 1 61 5 36 1 62 38 7 1 63 33 48 1 64 7 23 1 65 16 67 1 66 16 66 1 67 63 15 1 68 15 64 1 69 15 62 1 70 23 17 1