@MOLECULE khellinin 49 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.4604 0.5661 0.7717 O.3 1 UNL1 -0.4826 2 O -1.5064 0.5687 -0.3133 O.3 1 UNL1 -0.3590 3 O -4.5468 -2.0833 -2.0645 O.3 1 UNL1 -0.5623 4 O -6.5054 -1.2674 -0.0611 O.3 1 UNL1 -0.5669 5 O -3.2779 0.6138 -2.7704 O.3 1 UNL1 -0.5562 6 O -6.5137 0.5986 2.3846 O.3 1 UNL1 -0.5700 7 O 0.9861 0.0385 0.7139 O.2 1 UNL1 -0.2438 8 O 4.4289 -3.2069 0.6254 O.2 1 UNL1 -0.1936 9 O 5.6190 1.0261 -0.5768 O.3 1 UNL1 -0.3056 10 O 3.4377 2.9663 -0.6635 O.2 1 UNL1 -0.4915 11 C -4.6784 -0.8095 -1.4632 C.3 1 UNL1 0.0717 12 C -5.1230 -0.9818 -0.0018 C.3 1 UNL1 0.0434 13 C -3.2756 -0.1934 -1.6091 C.3 1 UNL1 0.0613 14 C -4.8438 0.3110 0.7803 C.3 1 UNL1 0.0607 15 C -2.8822 0.8109 -0.4994 C.3 1 UNL1 0.2967 16 C -5.1681 0.1680 2.2796 C.3 1 UNL1 -0.0248 17 C -0.9369 1.3317 0.7503 C.3 1 UNL1 -0.0644 18 C 0.5351 1.3003 0.4578 C.ar 1 UNL1 0.2582 19 C 3.2371 0.7189 0.0469 C.ar 1 UNL1 -0.4226 20 C 2.2993 -0.2541 0.4657 C.ar 1 UNL1 0.3328 21 C 1.3167 2.2950 0.0209 C.ar 1 UNL1 -0.4150 22 C 2.7453 2.0695 -0.2342 C.ar 1 UNL1 0.5357 23 C 4.5709 0.3086 -0.1472 C.ar 1 UNL1 0.4046 24 C 4.8989 -1.0426 0.0477 C.ar 1 UNL1 -0.2578 25 C 3.8979 -1.9558 0.4574 C.ar 1 UNL1 0.2670 26 C 2.5774 -1.6009 0.6815 C.ar 1 UNL1 -0.3735 27 C 6.1199 -1.8136 -0.0342 C.ar 1 UNL1 -0.1671 28 C 5.7939 -3.0851 0.3168 C.ar 1 UNL1 -0.0193 29 C 5.8399 2.3304 -0.0362 C.3 1 UNL1 -0.1752 30 H -5.4336 -0.2314 -2.0448 H 1 UNL1 0.1568 31 H -4.6377 -1.8689 0.4637 H 1 UNL1 0.1573 32 H -2.5002 -0.9949 -1.7113 H 1 UNL1 0.1767 33 H -5.3952 1.1786 0.3443 H 1 UNL1 0.1552 34 H -3.0791 1.8711 -0.7722 H 1 UNL1 0.1397 35 H -4.5063 0.8134 2.8870 H 1 UNL1 0.1392 36 H -5.0974 -0.8737 2.6392 H 1 UNL1 0.1322 37 H -5.3749 -2.6002 -1.9411 H 1 UNL1 0.3378 38 H -6.9962 -0.7891 0.6481 H 1 UNL1 0.3466 39 H -3.3077 0.0558 -3.5753 H 1 UNL1 0.3366 40 H -1.3348 2.3632 0.7630 H 1 UNL1 0.1476 41 H -1.1828 0.8301 1.7099 H 1 UNL1 0.1628 42 H -6.7656 0.7202 3.3178 H 1 UNL1 0.3285 43 H 0.9490 3.2952 -0.1927 H 1 UNL1 0.1982 44 H 1.8153 -2.3061 0.9944 H 1 UNL1 0.2028 45 H 7.0692 -1.4120 -0.3252 H 1 UNL1 0.1799 46 H 6.3079 -4.0121 0.4182 H 1 UNL1 0.1740 47 H 6.9066 2.3037 0.2223 H 1 UNL1 0.1362 48 H 5.2310 2.5498 0.8419 H 1 UNL1 0.1415 49 H 5.6416 3.0597 -0.8354 H 1 UNL1 0.1693 @BOND 1 39 5 1 2 5 13 1 3 3 37 1 4 3 11 1 5 30 11 1 6 32 13 1 7 13 11 1 8 13 15 1 9 11 12 1 10 49 29 1 11 34 15 1 12 10 22 2 13 9 23 1 14 9 29 1 15 15 2 1 16 15 1 1 17 45 27 1 18 2 17 1 19 22 21 ar 20 22 19 ar 21 43 21 1 22 23 19 ar 23 23 24 ar 24 4 12 1 25 4 38 1 26 29 47 1 27 29 48 1 28 27 24 ar 29 27 28 ar 30 12 31 1 31 12 14 1 32 21 18 ar 33 19 20 ar 34 24 25 ar 35 28 46 1 36 28 8 ar 37 33 14 1 38 25 8 ar 39 25 26 ar 40 18 7 ar 41 18 17 1 42 20 26 ar 43 20 7 ar 44 26 44 1 45 17 40 1 46 17 41 1 47 1 14 1 48 14 16 1 49 16 6 1 50 16 36 1 51 16 35 1 52 6 42 1