@MOLECULE picrostegane 51 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7161 3.7731 1.0707 O.3 1 UNL1111111111 -0.3982 2 O 2.8012 3.1238 -0.7525 O.2 1 UNL1111111111 -0.4604 3 O -5.3569 0.2335 0.2099 O.3 1 UNL1111111111 -0.3480 4 O -4.6495 -1.5759 -1.1282 O.3 1 UNL1111111111 -0.3377 5 O -0.2212 -2.6294 0.6786 O.3 1 UNL1111111111 -0.2825 6 O 4.1911 -1.3030 -0.5974 O.3 1 UNL1111111111 -0.2913 7 O 2.6116 -3.1996 0.4359 O.3 1 UNL1111111111 -0.2986 8 C -0.4870 2.8940 0.6621 C.3 1 UNL1111111111 -0.1253 9 C 0.3521 2.8536 -0.6406 C.3 1 UNL1111111111 -0.2073 10 C -0.7242 1.5554 1.3703 C.3 1 UNL1111111111 -0.2787 11 C 0.3098 1.6062 -1.5210 C.3 1 UNL1111111111 -0.2697 12 C 0.3761 3.8064 1.5684 C.3 1 UNL1111111111 -0.0637 13 C -1.7311 0.7051 0.6582 C.ar 1 UNL1111111111 -0.0007 14 C 1.7520 3.2122 -0.1822 C.2 1 UNL1111111111 0.5912 15 C 0.9244 0.3685 -0.9345 C.ar 1 UNL1111111111 0.1164 16 C -1.3132 -0.3621 -0.1433 C.ar 1 UNL1111111111 0.0198 17 C 0.1196 -0.5970 -0.3294 C.ar 1 UNL1111111111 -0.1947 18 C -3.0998 0.9921 0.8393 C.ar 1 UNL1111111111 -0.2220 19 C 2.2991 0.1649 -1.0555 C.ar 1 UNL1111111111 -0.3655 20 C 0.6982 -1.7941 0.1463 C.ar 1 UNL1111111111 0.2467 21 C -2.2336 -1.2111 -0.7940 C.ar 1 UNL1111111111 -0.1705 22 C -3.9851 0.1665 0.1936 C.ar 1 UNL1111111111 0.1280 23 C -3.5605 -0.9188 -0.6067 C.ar 1 UNL1111111111 0.1108 24 C 2.8706 -1.0036 -0.5591 C.ar 1 UNL1111111111 0.2498 25 C 2.0764 -1.9995 0.0469 C.ar 1 UNL1111111111 -0.0591 26 C -5.7989 -0.8680 -0.6155 C.3 1 UNL1111111111 0.1583 27 C 0.2024 -3.9186 1.1063 C.3 1 UNL1111111111 -0.1942 28 C 5.0642 -0.2950 -1.0982 C.3 1 UNL1111111111 -0.2081 29 C 3.5061 -3.0799 1.5425 C.3 1 UNL1111111111 -0.2131 30 H -1.4757 3.3631 0.4539 H 1 UNL1111111111 0.1516 31 H 0.0019 3.7089 -1.2857 H 1 UNL1111111111 0.1661 32 H -1.0734 1.7406 2.4098 H 1 UNL1111111111 0.1511 33 H 0.2417 1.0165 1.4935 H 1 UNL1111111111 0.1747 34 H 0.8258 1.8370 -2.4835 H 1 UNL1111111111 0.1639 35 H -0.7500 1.4078 -1.8046 H 1 UNL1111111111 0.1721 36 H 0.0604 4.8612 1.5438 H 1 UNL1111111111 0.1332 37 H 0.4558 3.4646 2.6123 H 1 UNL1111111111 0.1497 38 H -3.4294 1.8161 1.4612 H 1 UNL1111111111 0.1715 39 H 2.9130 0.9283 -1.5322 H 1 UNL1111111111 0.1940 40 H -1.8932 -2.0482 -1.3976 H 1 UNL1111111111 0.1870 41 H -6.3424 -0.4458 -1.4718 H 1 UNL1111111111 0.1380 42 H -6.3636 -1.5599 0.0241 H 1 UNL1111111111 0.1395 43 H 0.8677 -3.8402 1.9702 H 1 UNL1111111111 0.1365 44 H 0.6823 -4.4688 0.2897 H 1 UNL1111111111 0.1477 45 H -0.7518 -4.3847 1.3855 H 1 UNL1111111111 0.1448 46 H 6.0494 -0.7594 -0.9643 H 1 UNL1111111111 0.1484 47 H 4.9859 0.6263 -0.5098 H 1 UNL1111111111 0.1475 48 H 4.8686 -0.1054 -2.1582 H 1 UNL1111111111 0.1386 49 H 3.0359 -2.5582 2.3794 H 1 UNL1111111111 0.1280 50 H 4.4269 -2.5711 1.2372 H 1 UNL1111111111 0.1440 51 H 3.7143 -4.1258 1.7940 H 1 UNL1111111111 0.1404 @BOND 1 1 12 1 2 1 14 1 3 2 14 2 4 3 22 1 5 3 26 1 6 4 23 1 7 4 26 1 8 5 20 1 9 5 27 1 10 6 24 1 11 6 28 1 12 7 25 1 13 7 29 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 30 1 18 9 11 1 19 9 14 1 20 9 31 1 21 10 13 1 22 10 32 1 23 10 33 1 24 11 15 1 25 11 34 1 26 11 35 1 27 12 36 1 28 12 37 1 29 13 16 ar 30 13 18 ar 31 15 17 ar 32 15 19 ar 33 16 17 1 34 16 21 ar 35 17 20 ar 36 18 22 ar 37 18 38 1 38 19 24 ar 39 19 39 1 40 20 25 ar 41 21 23 ar 42 21 40 1 43 22 23 ar 44 24 25 ar 45 26 41 1 46 26 42 1 47 27 43 1 48 27 44 1 49 27 45 1 50 28 46 1 51 28 47 1 52 28 48 1 53 29 49 1 54 29 50 1 55 29 51 1