@MOLECULE tumonic acid d 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9488 1.7496 -1.0968 O.2 1 UNL1111111111 -0.5312 2 O 4.8012 -1.7503 -1.6437 O.3 1 UNL1111111111 -0.5673 3 O 2.5999 -1.7908 -1.2905 O.2 1 UNL1111111111 -0.4954 4 N 2.8793 0.3136 0.6093 N.am 1 UNL1111111111 -0.5287 5 C 4.0618 -0.4009 0.1360 C.3 1 UNL1111111111 0.0452 6 C 4.5481 -1.2108 1.3561 C.3 1 UNL1111111111 -0.2767 7 C 2.2616 -0.3698 1.7570 C.3 1 UNL1111111111 -0.0519 8 C 3.2908 -1.4284 2.2194 C.3 1 UNL1111111111 -0.2824 9 C 0.9710 1.8828 0.2879 C.3 1 UNL1111111111 -0.1629 10 C 2.3219 1.3348 -0.1433 C.2 1 UNL1111111111 0.5789 11 C -0.1090 1.0421 -0.4175 C.3 1 UNL1111111111 -0.2798 12 C -1.4647 1.1782 0.2832 C.3 1 UNL1111111111 -0.2650 13 C -2.5239 0.3330 -0.4359 C.3 1 UNL1111111111 -0.2680 14 C 3.6784 -1.3636 -0.9849 C.2 1 UNL1111111111 0.6078 15 C 0.8948 3.3556 -0.1130 C.3 1 UNL1111111111 -0.4337 16 C -3.8790 0.4449 0.2735 C.3 1 UNL1111111111 -0.2760 17 C -4.9351 -0.4085 -0.4402 C.3 1 UNL1111111111 -0.2746 18 C -6.2876 -0.3094 0.2765 C.3 1 UNL1111111111 -0.2737 19 C -7.3427 -1.1697 -0.4316 C.3 1 UNL1111111111 -0.2504 20 C -8.6900 -1.0799 0.2852 C.3 1 UNL1111111111 -0.4400 21 H 4.8294 0.3268 -0.2457 H 1 UNL1111111111 0.1954 22 H 5.3147 -0.6399 1.9103 H 1 UNL1111111111 0.1563 23 H 5.0236 -2.1612 1.0635 H 1 UNL1111111111 0.1584 24 H 1.2997 -0.8441 1.4647 H 1 UNL1111111111 0.1431 25 H 2.0525 0.3686 2.5595 H 1 UNL1111111111 0.1355 26 H 2.8898 -2.4477 2.0796 H 1 UNL1111111111 0.1501 27 H 3.5175 -1.3260 3.2917 H 1 UNL1111111111 0.1455 28 H 0.8488 1.8025 1.3938 H 1 UNL1111111111 0.1485 29 H 0.1912 -0.0253 -0.4520 H 1 UNL1111111111 0.1521 30 H -0.1901 1.3508 -1.4790 H 1 UNL1111111111 0.1594 31 H -1.7782 2.2389 0.3051 H 1 UNL1111111111 0.1386 32 H -1.3841 0.8627 1.3398 H 1 UNL1111111111 0.1311 33 H -2.2031 -0.7253 -0.4759 H 1 UNL1111111111 0.1410 34 H -2.6191 0.6596 -1.4887 H 1 UNL1111111111 0.1402 35 H 1.1119 3.4875 -1.1843 H 1 UNL1111111111 0.1712 36 H -0.0983 3.7735 0.0807 H 1 UNL1111111111 0.1461 37 H 1.6300 3.9586 0.4324 H 1 UNL1111111111 0.1474 38 H -3.7840 0.1249 1.3276 H 1 UNL1111111111 0.1341 39 H -4.2055 1.5009 0.3053 H 1 UNL1111111111 0.1350 40 H -4.6051 -1.4634 -0.4818 H 1 UNL1111111111 0.1375 41 H -5.0392 -0.0813 -1.4916 H 1 UNL1111111111 0.1381 42 H -6.6220 0.7439 0.3126 H 1 UNL1111111111 0.1362 43 H -6.1841 -0.6300 1.3295 H 1 UNL1111111111 0.1353 44 H -7.4518 -0.8444 -1.4835 H 1 UNL1111111111 0.1344 45 H -7.0063 -2.2229 -0.4735 H 1 UNL1111111111 0.1340 46 H 4.6278 -2.3502 -2.4096 H 1 UNL1111111111 0.3569 47 H -8.6175 -1.4322 1.3200 H 1 UNL1111111111 0.1418 48 H -9.4488 -1.6893 -0.2179 H 1 UNL1111111111 0.1405 49 H -9.0608 -0.0492 0.3130 H 1 UNL1111111111 0.1422 @BOND 1 1 10 2 2 2 14 1 3 2 46 1 4 3 14 2 5 4 5 1 6 4 7 1 7 4 10 am 8 5 6 1 9 5 14 1 10 5 21 1 11 6 8 1 12 6 22 1 13 6 23 1 14 7 8 1 15 7 24 1 16 7 25 1 17 8 26 1 18 8 27 1 19 9 10 1 20 9 11 1 21 9 15 1 22 9 28 1 23 11 12 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 16 1 30 13 33 1 31 13 34 1 32 15 35 1 33 15 36 1 34 15 37 1 35 16 17 1 36 16 38 1 37 16 39 1 38 17 18 1 39 17 40 1 40 17 41 1 41 18 19 1 42 18 42 1 43 18 43 1 44 19 20 1 45 19 44 1 46 19 45 1 47 20 47 1 48 20 48 1 49 20 49 1