@MOLECULE xenocoumacin 1 61 62 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9374 2.2177 -0.3140 O.3 1 UNL111111 -0.4376 2 O 3.0255 -0.2759 -1.3717 O.3 1 UNL111111 -0.5817 3 O 3.8424 -0.2368 2.0994 O.3 1 UNL111111 -0.5581 4 O 1.8200 1.4983 2.2205 O.2 1 UNL111111 -0.5606 5 O -4.0949 2.4015 -0.4419 O.2 1 UNL111111 -0.3754 6 O -5.5374 0.0663 -0.2933 O.3 1 UNL111111 -0.3344 7 N 1.6378 1.7345 -0.0397 N.am 1 UNL111111 -0.5808 8 N 5.2645 -1.6220 -0.5651 N.3 1 UNL111111 -0.6707 9 N -0.0629 -4.2187 -0.6654 N.pl3 1 UNL111111 -0.3429 10 N -1.3128 -2.4901 -1.8212 N.pl3 1 UNL111111 -0.1048 11 N -2.3560 -4.4044 -1.0063 N.pl3 1 UNL111111 -0.1224 12 C 0.3569 2.4440 0.0165 C.3 1 UNL111111 0.0666 13 C -0.7836 1.4003 -0.2243 C.3 1 UNL111111 0.1044 14 C 0.3219 3.5427 -1.0536 C.3 1 UNL111111 -0.3212 15 C 1.2411 4.7230 -0.6841 C.3 1 UNL111111 -0.0536 16 C -0.8766 0.3994 0.9338 C.3 1 UNL111111 -0.3591 17 C -2.1781 -0.3233 0.8989 C.ar 1 UNL111111 0.0794 18 C 3.0227 -0.8093 -0.0699 C.3 1 UNL111111 0.1196 19 C 3.4358 0.3406 0.8868 C.3 1 UNL111111 0.0099 20 C 3.9683 -2.0288 0.0319 C.3 1 UNL111111 0.0082 21 C 2.2273 1.2582 1.0968 C.2 1 UNL111111 0.5238 22 C 0.6762 5.5114 0.5040 C.3 1 UNL111111 -0.4560 23 C 1.3864 5.6474 -1.8986 C.3 1 UNL111111 -0.4577 24 C -3.2692 0.2833 0.3246 C.ar 1 UNL111111 -0.2424 25 C 3.3691 -3.2054 -0.7668 C.3 1 UNL111111 -0.2826 26 C -3.1864 1.6628 -0.1770 C.2 1 UNL111111 0.5956 27 C -2.2804 -1.6166 1.4689 C.ar 1 UNL111111 -0.1520 28 C 2.3418 -3.9734 0.0812 C.3 1 UNL111111 -0.2730 29 C -4.5565 -0.4184 0.2397 C.ar 1 UNL111111 0.3936 30 C -3.5007 -2.3132 1.4328 C.ar 1 UNL111111 -0.1332 31 C -4.6112 -1.7603 0.8424 C.ar 1 UNL111111 -0.1849 32 C 1.0059 -3.6992 -0.3748 C.3 1 UNL111111 0.1336 33 C -1.2856 -3.6905 -1.1636 C.cat 1 UNL111111 0.2847 34 H 0.2212 2.9003 1.0359 H 1 UNL111111 0.1799 35 H -0.6747 0.8856 -1.2053 H 1 UNL111111 0.1458 36 H 0.5991 3.1364 -2.0441 H 1 UNL111111 0.1444 37 H -0.7213 3.9101 -1.1721 H 1 UNL111111 0.1828 38 H 2.2474 4.3270 -0.4056 H 1 UNL111111 0.1312 39 H -0.7667 0.9274 1.9133 H 1 UNL111111 0.1993 40 H -0.0116 -0.2946 0.8988 H 1 UNL111111 0.1669 41 H 1.9844 1.4533 -0.9546 H 1 UNL111111 0.3413 42 H 1.9659 -1.1205 0.0903 H 1 UNL111111 0.1474 43 H 4.3097 0.9073 0.4927 H 1 UNL111111 0.1632 44 H 4.0823 -2.3121 1.1101 H 1 UNL111111 0.1491 45 H -0.3401 5.8685 0.3007 H 1 UNL111111 0.1527 46 H 1.2911 6.3862 0.7286 H 1 UNL111111 0.1424 47 H 0.6354 4.9004 1.4131 H 1 UNL111111 0.1464 48 H 2.0346 6.4997 -1.6727 H 1 UNL111111 0.1430 49 H 1.8191 5.1228 -2.7554 H 1 UNL111111 0.1386 50 H 0.4156 6.0498 -2.2108 H 1 UNL111111 0.1507 51 H 4.1665 -3.8956 -1.1016 H 1 UNL111111 0.1492 52 H 2.9092 -2.8411 -1.7093 H 1 UNL111111 0.1789 53 H -1.4135 -2.0635 1.9475 H 1 UNL111111 0.1577 54 H 2.4333 -3.7083 1.1645 H 1 UNL111111 0.1895 55 H 2.5705 -5.0684 0.0404 H 1 UNL111111 0.1798 56 H 5.7998 -2.4065 -0.9027 H 1 UNL111111 0.2586 57 H 5.8186 -1.1021 0.0994 H 1 UNL111111 0.2648 58 H 3.9300 -0.3696 -1.7708 H 1 UNL111111 0.3612 59 H -3.5447 -3.3108 1.8752 H 1 UNL111111 0.1650 60 H 3.3197 0.1408 2.8570 H 1 UNL111111 0.3578 61 H -5.5625 -2.2845 0.7859 H 1 UNL111111 0.1785 @BOND 1 10 33 1 2 33 11 1 3 33 9 2 4 6 29 1 5 49 23 1 6 36 14 1 7 9 32 1 8 32 28 1 9 35 13 1 10 5 26 2 11 52 25 1 12 50 23 1 13 61 31 1 14 29 31 ar 15 29 24 ar 16 58 2 1 17 37 14 1 18 26 1 1 19 26 24 1 20 23 48 1 21 23 15 1 22 31 30 ar 23 1 13 1 24 2 18 1 25 24 17 ar 26 14 15 1 27 14 12 1 28 13 12 1 29 13 16 1 30 41 7 1 31 25 28 1 32 25 51 1 33 25 20 1 34 55 28 1 35 28 54 1 36 30 59 1 37 30 27 ar 38 17 27 ar 39 17 16 1 40 15 38 1 41 15 22 1 42 56 8 1 43 12 7 1 44 12 34 1 45 27 53 1 46 7 21 am 47 8 20 1 48 8 57 1 49 42 18 1 50 16 40 1 51 16 39 1 52 18 20 1 53 18 19 1 54 20 44 1 55 45 22 1 56 22 46 1 57 22 47 1 58 43 19 1 59 19 21 1 60 19 3 1 61 21 4 2 62 3 60 1