@MOLECULE rotenone 51 55 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.3038 -1.2170 -0.1084 O.3 1 UNL111111111 -0.3345 2 O 2.0766 -2.4554 -0.4824 O.3 1 UNL111111111 -0.3177 3 O -5.3970 0.8771 -0.6768 O.3 1 UNL111111111 -0.3146 4 O 0.7780 2.2902 -0.4422 O.2 1 UNL111111111 -0.4346 5 O 5.2180 1.7665 1.0686 O.3 1 UNL111111111 -0.3044 6 O 6.3636 -0.5130 0.1377 O.3 1 UNL111111111 -0.2854 7 C 0.7451 0.0078 0.3340 C.3 1 UNL111111111 -0.2465 8 C 0.0838 -1.1305 -0.4532 C.3 1 UNL111111111 0.0633 9 C -1.9655 -0.0435 -0.2914 C.ar 1 UNL111111111 0.3298 10 C 2.2245 -0.1273 0.2504 C.ar 1 UNL111111111 -0.1671 11 C 0.1405 1.2971 -0.2096 C.2 1 UNL111111111 0.4977 12 C 0.7162 -2.4644 -0.0632 C.3 1 UNL111111111 -0.0722 13 C -3.3410 -0.1200 -0.3825 C.ar 1 UNL111111111 -0.2601 14 C -1.3172 1.2079 -0.3797 C.ar 1 UNL111111111 -0.3664 15 C -4.2930 -1.2607 -0.3210 C.3 1 UNL111111111 -0.2727 16 C -5.6673 -0.5462 -0.4692 C.3 1 UNL111111111 0.0796 17 C -4.0612 1.0730 -0.5869 C.ar 1 UNL111111111 0.3198 18 C 2.7945 -1.3482 -0.1237 C.ar 1 UNL111111111 0.2537 19 C -2.0711 2.3656 -0.5973 C.ar 1 UNL111111111 0.0468 20 C 3.0751 0.9269 0.5932 C.ar 1 UNL111111111 -0.0873 21 C -3.4592 2.3237 -0.7031 C.ar 1 UNL111111111 -0.3380 22 C -6.5033 -0.6796 0.7693 C.2 1 UNL111111111 0.0307 23 C 4.1784 -1.5408 -0.1984 C.ar 1 UNL111111111 -0.3651 24 C 4.4519 0.7503 0.5618 C.ar 1 UNL111111111 0.0475 25 C 5.0098 -0.4818 0.1480 C.ar 1 UNL111111111 0.2228 26 C -6.2350 0.3128 1.8448 C.3 1 UNL111111111 -0.4510 27 C -7.4138 -1.6503 0.8745 C.2 1 UNL111111111 -0.3649 28 C 6.0665 2.3759 0.0993 C.3 1 UNL111111111 -0.2061 29 C 6.9716 -1.7068 -0.3428 C.3 1 UNL111111111 -0.2107 30 H 0.4448 -0.0560 1.4195 H 1 UNL111111111 0.1921 31 H 0.1472 -0.9684 -1.5551 H 1 UNL111111111 0.1571 32 H 0.6735 -2.6597 1.0213 H 1 UNL111111111 0.1481 33 H 0.2928 -3.3229 -0.6152 H 1 UNL111111111 0.1586 34 H -4.1217 -1.9959 -1.1280 H 1 UNL111111111 0.1630 35 H -4.2144 -1.8241 0.6278 H 1 UNL111111111 0.1690 36 H -6.2059 -0.8358 -1.3958 H 1 UNL111111111 0.1523 37 H -1.5466 3.3259 -0.6797 H 1 UNL111111111 0.1741 38 H 2.6674 1.8988 0.8882 H 1 UNL111111111 0.1938 39 H -4.0505 3.2163 -0.8706 H 1 UNL111111111 0.1828 40 H 4.5628 -2.5065 -0.5080 H 1 UNL111111111 0.1830 41 H -5.1633 0.3605 2.0931 H 1 UNL111111111 0.1635 42 H -6.5291 1.3251 1.5275 H 1 UNL111111111 0.1719 43 H -6.7788 0.0943 2.7729 H 1 UNL111111111 0.1555 44 H -8.0232 -1.8028 1.7516 H 1 UNL111111111 0.1548 45 H -7.6241 -2.3685 0.0994 H 1 UNL111111111 0.1487 46 H 6.4665 3.2382 0.6460 H 1 UNL111111111 0.1444 47 H 5.4954 2.7013 -0.7748 H 1 UNL111111111 0.1313 48 H 6.8718 1.6932 -0.1882 H 1 UNL111111111 0.1361 49 H 6.6870 -1.9014 -1.3804 H 1 UNL111111111 0.1367 50 H 6.7269 -2.5561 0.3036 H 1 UNL111111111 0.1379 51 H 8.0421 -1.4673 -0.2722 H 1 UNL111111111 0.1526 @BOND 1 31 8 1 2 36 16 1 3 49 29 1 4 34 15 1 5 39 21 1 6 47 28 1 7 21 19 ar 8 21 17 ar 9 37 19 1 10 3 17 1 11 3 16 1 12 33 12 1 13 19 14 ar 14 17 13 ar 15 40 23 1 16 2 18 1 17 2 12 1 18 16 15 1 19 16 22 1 20 8 1 1 21 8 12 1 22 8 7 1 23 4 11 2 24 13 15 1 25 13 9 ar 26 14 9 ar 27 14 11 1 28 29 51 1 29 29 6 1 30 29 50 1 31 15 35 1 32 9 1 1 33 11 7 1 34 23 18 ar 35 23 25 ar 36 48 28 1 37 18 10 ar 38 12 32 1 39 45 27 1 40 28 46 1 41 28 5 1 42 6 25 1 43 25 24 ar 44 10 7 1 45 10 20 ar 46 7 30 1 47 24 20 ar 48 24 5 1 49 20 38 1 50 22 27 2 51 22 26 1 52 27 44 1 53 42 26 1 54 26 41 1 55 26 43 1