@MOLECULE xenocoumacin 2 59 61 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0761 1.5295 -0.2410 O.3 1 UNL1111111111 -0.4048 2 O 3.6063 -2.7428 1.0245 O.3 1 UNL1111111111 -0.5540 3 O 3.9462 -0.6044 2.3639 O.3 1 UNL1111111111 -0.5346 4 O 1.5212 0.5077 2.4684 O.2 1 UNL1111111111 -0.5555 5 O -4.2018 1.5993 -0.7352 O.2 1 UNL1111111111 -0.5118 6 O -5.6517 -0.6560 -0.7600 O.3 1 UNL1111111111 -0.4627 7 N 2.9623 -0.5352 -1.8435 N.3 1 UNL1111111111 -0.5683 8 N 1.4835 1.0326 0.2532 N.am 1 UNL1111111111 -0.6005 9 C 3.6452 -1.6040 -1.0618 C.3 1 UNL1111111111 0.0029 10 C 3.3688 -2.9452 -1.7807 C.3 1 UNL1111111111 -0.2982 11 C 3.0450 -1.6340 0.3718 C.3 1 UNL1111111111 0.1022 12 C 0.2010 1.7393 0.3175 C.3 1 UNL1111111111 0.0800 13 C 2.1640 -2.6921 -2.7026 C.3 1 UNL1111111111 -0.2980 14 C -0.9228 0.7129 -0.0297 C.3 1 UNL1111111111 0.0951 15 C 1.8301 -1.1912 -2.5549 C.3 1 UNL1111111111 -0.1075 16 C 0.1902 2.8972 -0.6928 C.3 1 UNL1111111111 -0.3189 17 C 3.3389 -0.3103 1.1329 C.3 1 UNL1111111111 0.0042 18 C 1.1737 4.0156 -0.2998 C.3 1 UNL1111111111 -0.0520 19 C -1.1556 -0.2911 1.0977 C.3 1 UNL1111111111 -0.3616 20 C 2.0316 0.4536 1.3638 C.2 1 UNL1111111111 0.5328 21 C -2.3665 -1.1052 0.7976 C.ar 1 UNL1111111111 0.1613 22 C 0.6586 4.7957 0.9141 C.3 1 UNL1111111111 -0.4591 23 C 1.3651 4.9657 -1.4890 C.3 1 UNL1111111111 -0.4597 24 C -3.4140 -0.4737 0.1053 C.ar 1 UNL1111111111 -0.4034 25 C -3.2891 0.9154 -0.3152 C.2 1 UNL1111111111 0.6462 26 C -2.4846 -2.4286 1.1918 C.ar 1 UNL1111111111 -0.2902 27 C -4.5917 -1.1947 -0.1448 C.ar 1 UNL1111111111 0.3976 28 C -3.6605 -3.1406 0.9060 C.ar 1 UNL1111111111 -0.0106 29 C -4.7166 -2.5420 0.2436 C.ar 1 UNL1111111111 -0.3026 30 H 4.7385 -1.4042 -0.9960 H 1 UNL1111111111 0.1384 31 H 4.2502 -3.2734 -2.3531 H 1 UNL1111111111 0.1386 32 H 3.1690 -3.7550 -1.0551 H 1 UNL1111111111 0.1713 33 H 1.9572 -1.8673 0.3386 H 1 UNL1111111111 0.1479 34 H 0.0383 2.1320 1.3583 H 1 UNL1111111111 0.1781 35 H 1.3033 -3.3197 -2.4197 H 1 UNL1111111111 0.1476 36 H 2.3995 -2.9510 -3.7465 H 1 UNL1111111111 0.1376 37 H -0.7164 0.2029 -0.9966 H 1 UNL1111111111 0.1339 38 H 0.9175 -1.0540 -1.9364 H 1 UNL1111111111 0.1414 39 H 1.6406 -0.7057 -3.5285 H 1 UNL1111111111 0.1314 40 H 3.6093 -0.1131 -2.5087 H 1 UNL1111111111 0.2596 41 H -0.8372 3.3166 -0.7633 H 1 UNL1111111111 0.1770 42 H 0.4202 2.5261 -1.7083 H 1 UNL1111111111 0.1441 43 H 4.0982 0.3169 0.6114 H 1 UNL1111111111 0.1703 44 H 2.1610 3.5602 -0.0426 H 1 UNL1111111111 0.1360 45 H -0.2532 -0.9168 1.2570 H 1 UNL1111111111 0.1832 46 H -1.2880 0.2368 2.0745 H 1 UNL1111111111 0.1981 47 H 1.9058 0.8788 -0.6645 H 1 UNL1111111111 0.3492 48 H 4.2847 -2.4587 1.6843 H 1 UNL1111111111 0.3447 49 H -0.3284 5.2324 0.7243 H 1 UNL1111111111 0.1504 50 H 1.3359 5.6158 1.1755 H 1 UNL1111111111 0.1433 51 H 0.5709 4.1547 1.7988 H 1 UNL1111111111 0.1473 52 H 0.4167 5.4226 -1.7932 H 1 UNL1111111111 0.1487 53 H 1.7772 4.4446 -2.3588 H 1 UNL1111111111 0.1388 54 H 2.0533 5.7801 -1.2380 H 1 UNL1111111111 0.1433 55 H 3.2624 -0.6460 3.0854 H 1 UNL1111111111 0.3520 56 H -1.6769 -2.9198 1.7283 H 1 UNL1111111111 0.1687 57 H -3.7396 -4.1844 1.2192 H 1 UNL1111111111 0.1505 58 H -5.6377 -3.0757 0.0238 H 1 UNL1111111111 0.1833 59 H -5.5072 0.3305 -0.9476 H 1 UNL1111111111 0.3767 @BOND 1 1 14 1 2 1 25 1 3 2 11 1 4 2 48 1 5 3 17 1 6 3 55 1 7 4 20 2 8 5 25 2 9 6 27 1 10 6 59 1 11 7 9 1 12 7 15 1 13 7 40 1 14 8 12 1 15 8 20 am 16 8 47 1 17 9 10 1 18 9 11 1 19 9 30 1 20 10 13 1 21 10 31 1 22 10 32 1 23 11 17 1 24 11 33 1 25 12 14 1 26 12 16 1 27 12 34 1 28 13 15 1 29 13 35 1 30 13 36 1 31 14 19 1 32 14 37 1 33 15 38 1 34 15 39 1 35 16 18 1 36 16 41 1 37 16 42 1 38 17 20 1 39 17 43 1 40 18 22 1 41 18 23 1 42 18 44 1 43 19 21 1 44 19 45 1 45 19 46 1 46 21 24 ar 47 21 26 ar 48 22 49 1 49 22 50 1 50 22 51 1 51 23 52 1 52 23 53 1 53 23 54 1 54 24 25 1 55 24 27 ar 56 26 28 ar 57 26 56 1 58 27 29 ar 59 28 29 ar 60 28 57 1 61 29 58 1