@MOLECULE limonin 61 67 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0841 1.4100 1.8658 O.3 1 UNL111111 -0.3343 2 O 3.9489 -0.8062 -1.5209 O.3 1 UNL111111 -0.4376 3 O -4.2288 0.9584 -0.0248 O.3 1 UNL111111 -0.3998 4 O 4.1996 -0.7799 1.4871 O.3 1 UNL111111 -0.4127 5 O 0.0349 3.2077 -0.3282 O.2 1 UNL111111 -0.4395 6 O -4.2567 3.1122 -0.2930 O.2 1 UNL111111 -0.3949 7 O 5.5000 -2.5137 1.2195 O.2 1 UNL111111 -0.4405 8 O -5.2982 -3.3775 -0.4724 O.2 1 UNL111111 -0.3286 9 C -1.4065 1.0005 0.6648 C.3 1 UNL111111 0.1409 10 C 0.1215 1.0684 0.7575 C.3 1 UNL111111 -0.0516 11 C 0.6890 -0.2483 0.1482 C.3 1 UNL111111 -0.1391 12 C 2.2256 -0.2473 0.0318 C.3 1 UNL111111 -0.0794 13 C -2.0587 -0.2342 0.0423 C.3 1 UNL111111 0.0071 14 C -2.2658 2.2295 0.7161 C.3 1 UNL111111 -0.1083 15 C 2.5247 0.9528 -0.9173 C.3 1 UNL111111 -0.1850 16 C 0.0795 -1.4530 0.8610 C.3 1 UNL111111 -0.2686 17 C -1.4342 -1.5349 0.5882 C.3 1 UNL111111 -0.2835 18 C 2.8424 -1.3808 -0.8271 C.3 1 UNL111111 0.1226 19 C 0.7161 2.2793 0.0154 C.2 1 UNL111111 0.4603 20 C 2.2098 2.2789 -0.2619 C.3 1 UNL111111 -0.3749 21 C 3.9192 0.6352 -1.4971 C.3 1 UNL111111 0.3176 22 C -3.5708 -0.2099 0.4591 C.3 1 UNL111111 0.1356 23 C 0.4654 1.3101 2.2348 C.3 1 UNL111111 -0.4506 24 C 2.8942 -0.2388 1.4095 C.3 1 UNL111111 -0.0297 25 C -1.9974 -0.1531 -1.4856 C.3 1 UNL111111 -0.4578 26 C -3.6337 2.1726 0.1157 C.2 1 UNL111111 0.5626 27 C 3.4237 -2.5348 -0.0157 C.3 1 UNL111111 -0.4242 28 C 4.0417 1.0574 -2.9631 C.3 1 UNL111111 -0.4896 29 C 5.1050 1.1344 -0.6914 C.3 1 UNL111111 -0.4983 30 C -4.3354 -1.2943 -0.1692 C.ar 1 UNL111111 -0.3363 31 C 4.4589 -1.9959 0.9220 C.2 1 UNL111111 0.6208 32 C -5.0880 -1.3010 -1.3063 C.ar 1 UNL111111 0.0181 33 C -4.4924 -2.7116 0.3977 C.ar 1 UNL111111 0.3886 34 C -5.6587 -2.5389 -1.4807 C.ar 1 UNL111111 0.1829 35 H 0.3213 -0.2946 -0.9217 H 1 UNL111111 0.1621 36 H -1.8446 3.2436 0.7780 H 1 UNL111111 0.2156 37 H 1.8230 0.8656 -1.8007 H 1 UNL111111 0.1568 38 H 0.2605 -1.4016 1.9509 H 1 UNL111111 0.1467 39 H 0.5656 -2.3871 0.5222 H 1 UNL111111 0.1416 40 H -1.6374 -2.3603 -0.1211 H 1 UNL111111 0.1477 41 H -1.9448 -1.8300 1.5290 H 1 UNL111111 0.1554 42 H 2.1395 -1.7471 -1.6059 H 1 UNL111111 0.1337 43 H 2.4741 3.1298 -0.9267 H 1 UNL111111 0.1843 44 H 2.7898 2.4536 0.6628 H 1 UNL111111 0.1754 45 H -3.6786 -0.2112 1.5743 H 1 UNL111111 0.1687 46 H 0.1881 0.4510 2.8580 H 1 UNL111111 0.1648 47 H -0.0985 2.1696 2.6376 H 1 UNL111111 0.1786 48 H 1.5197 1.5372 2.4090 H 1 UNL111111 0.1488 49 H 3.0869 0.7904 1.7793 H 1 UNL111111 0.1543 50 H 2.2854 -0.7910 2.1522 H 1 UNL111111 0.1357 51 H -2.5485 0.7221 -1.8638 H 1 UNL111111 0.1746 52 H -2.4540 -1.0331 -1.9551 H 1 UNL111111 0.1580 53 H -0.9736 -0.0730 -1.8697 H 1 UNL111111 0.1512 54 H 3.8993 -3.2764 -0.6997 H 1 UNL111111 0.1997 55 H 2.6401 -3.0868 0.5363 H 1 UNL111111 0.1772 56 H 3.9309 2.1395 -3.0795 H 1 UNL111111 0.1542 57 H 3.2935 0.5611 -3.5916 H 1 UNL111111 0.1561 58 H 5.0225 0.7721 -3.3672 H 1 UNL111111 0.1666 59 H 6.0262 0.6202 -1.0047 H 1 UNL111111 0.1721 60 H 5.0042 0.9339 0.3822 H 1 UNL111111 0.1750 61 H 5.2620 2.2088 -0.8223 H 1 UNL111111 0.1532 @BOND 1 34 32 ar 2 34 8 ar 3 32 30 ar 4 8 33 ar 5 52 25 1 6 30 33 ar 7 30 22 1 8 51 25 1 9 25 53 1 10 25 13 1 11 3 22 1 12 3 26 1 13 6 26 2 14 22 13 1 15 22 45 1 16 40 17 1 17 26 14 1 18 13 17 1 19 13 9 1 20 57 28 1 21 17 41 1 22 17 16 1 23 35 11 1 24 42 18 1 25 37 15 1 26 14 9 1 27 14 36 1 28 14 1 1 29 9 1 1 30 9 10 1 31 28 56 1 32 28 58 1 33 28 21 1 34 39 16 1 35 16 11 1 36 16 38 1 37 11 10 1 38 11 12 1 39 18 2 1 40 18 12 1 41 18 27 1 42 5 19 2 43 2 21 1 44 54 27 1 45 15 21 1 46 15 12 1 47 15 20 1 48 10 19 1 49 10 23 1 50 19 20 1 51 21 29 1 52 55 27 1 53 12 24 1 54 27 31 1 55 43 20 1 56 20 44 1 57 23 46 1 58 23 47 1 59 23 48 1 60 29 59 1 61 29 61 1 62 29 60 1 63 24 50 1 64 24 4 1 65 24 49 1 66 31 4 1 67 31 7 2