@MOLECULE jerantinine e 56 60 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4405 2.7015 0.2208 O.3 1 UNL1111111111 -0.3894 2 O -1.3742 3.4621 0.6569 O.2 1 UNL1111111111 -0.5869 3 O 4.7247 -1.7547 -0.7773 O.3 1 UNL1111111111 -0.4367 4 O 5.3312 0.7158 -0.4947 O.3 1 UNL1111111111 -0.2586 5 N -1.5543 -2.4736 0.9327 N.3 1 UNL1111111111 -0.4604 6 N 0.6491 1.5882 0.8353 N.pl3 1 UNL1111111111 -0.4715 7 C -0.8684 -1.6503 -0.0983 C.3 1 UNL1111111111 0.0249 8 C 0.0369 -0.7055 0.7350 C.3 1 UNL1111111111 0.0188 9 C -1.9847 -0.9323 -0.9142 C.3 1 UNL1111111111 0.0609 10 C 0.0311 -1.2958 2.1779 C.3 1 UNL1111111111 -0.2644 11 C -2.9630 -1.9986 -1.4651 C.3 1 UNL1111111111 -0.2827 12 C -2.7051 0.0623 0.0325 C.3 1 UNL1111111111 -0.2418 13 C -0.5958 -2.6990 2.0275 C.3 1 UNL1111111111 -0.1029 14 C -0.4634 0.7424 0.7253 C.2 1 UNL1111111111 0.2636 15 C -2.2512 -3.6233 0.3518 C.3 1 UNL1111111111 -0.0951 16 C 1.4670 -0.5150 0.3001 C.ar 1 UNL1111111111 -0.1445 17 C -1.3210 -0.2204 -2.1174 C.3 1 UNL1111111111 -0.2832 18 C -3.4436 -3.0142 -0.4205 C.3 1 UNL1111111111 -0.2717 19 C -1.7417 1.1162 0.4731 C.2 1 UNL1111111111 -0.2998 20 C 1.7902 0.8590 0.4345 C.ar 1 UNL1111111111 0.2044 21 C -2.2878 0.6519 -2.9155 C.3 1 UNL1111111111 -0.4312 22 C 2.4266 -1.4235 -0.1025 C.ar 1 UNL1111111111 -0.1903 23 C -2.1168 2.5163 0.4729 C.2 1 UNL1111111111 0.6368 24 C 3.0683 1.3486 0.1882 C.ar 1 UNL1111111111 -0.3278 25 C 3.7089 -0.9437 -0.3666 C.ar 1 UNL1111111111 0.1292 26 C 4.0369 0.4266 -0.2137 C.ar 1 UNL1111111111 0.2064 27 C -3.8784 4.0562 0.2080 C.3 1 UNL1111111111 -0.1732 28 C 5.7286 2.0737 -0.3441 C.3 1 UNL1111111111 -0.2178 29 H -0.2360 -2.2596 -0.7865 H 1 UNL1111111111 0.1221 30 H 1.0412 -1.3350 2.6103 H 1 UNL1111111111 0.1525 31 H -0.5826 -0.6666 2.8470 H 1 UNL1111111111 0.1614 32 H -3.8392 -1.4888 -1.9089 H 1 UNL1111111111 0.1427 33 H -2.4743 -2.5403 -2.2975 H 1 UNL1111111111 0.1345 34 H -3.5898 0.4980 -0.4677 H 1 UNL1111111111 0.1578 35 H -3.1009 -0.4974 0.9105 H 1 UNL1111111111 0.1762 36 H 0.1705 -3.4682 1.8157 H 1 UNL1111111111 0.1103 37 H -1.1498 -3.0111 2.9338 H 1 UNL1111111111 0.1406 38 H -2.6144 -4.2857 1.1640 H 1 UNL1111111111 0.1316 39 H -1.6198 -4.2415 -0.3186 H 1 UNL1111111111 0.1091 40 H -0.8618 -0.9748 -2.7844 H 1 UNL1111111111 0.1338 41 H -0.4775 0.4052 -1.7644 H 1 UNL1111111111 0.1471 42 H -4.0312 -3.8123 -0.9035 H 1 UNL1111111111 0.1270 43 H -4.1204 -2.5150 0.3014 H 1 UNL1111111111 0.1533 44 H 0.5527 2.5918 0.7631 H 1 UNL1111111111 0.3493 45 H -2.7203 1.4440 -2.2901 H 1 UNL1111111111 0.1530 46 H -1.7737 1.1414 -3.7503 H 1 UNL1111111111 0.1396 47 H -3.1156 0.0694 -3.3311 H 1 UNL1111111111 0.1381 48 H 2.1909 -2.4782 -0.2084 H 1 UNL1111111111 0.1628 49 H 3.2918 2.4018 0.3055 H 1 UNL1111111111 0.1789 50 H 4.4102 -2.6853 -0.8870 H 1 UNL1111111111 0.3144 51 H -3.7432 4.5035 1.1984 H 1 UNL1111111111 0.1396 52 H -3.3275 4.6307 -0.5441 H 1 UNL1111111111 0.1395 53 H -4.9392 3.9677 -0.0507 H 1 UNL1111111111 0.1412 54 H 5.1879 2.7215 -1.0408 H 1 UNL1111111111 0.1372 55 H 5.6123 2.4071 0.6917 H 1 UNL1111111111 0.1370 56 H 6.7931 2.0268 -0.6135 H 1 UNL1111111111 0.1545 @BOND 1 1 23 1 2 1 27 1 3 2 23 2 4 3 25 1 5 3 50 1 6 4 26 1 7 4 28 1 8 5 7 1 9 5 13 1 10 5 15 1 11 6 14 1 12 6 20 1 13 6 44 1 14 7 8 1 15 7 9 1 16 7 29 1 17 8 10 1 18 8 14 1 19 8 16 1 20 9 11 1 21 9 12 1 22 9 17 1 23 10 13 1 24 10 30 1 25 10 31 1 26 11 18 1 27 11 32 1 28 11 33 1 29 12 19 1 30 12 34 1 31 12 35 1 32 13 36 1 33 13 37 1 34 14 19 2 35 15 18 1 36 15 38 1 37 15 39 1 38 16 20 ar 39 16 22 ar 40 17 21 1 41 17 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 19 23 1 46 20 24 ar 47 21 45 1 48 21 46 1 49 21 47 1 50 22 25 ar 51 22 48 1 52 24 26 ar 53 24 49 1 54 25 26 ar 55 27 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 28 56 1