@MOLECULE adh-1 72 73 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.7719 1.8761 -0.3126 S.3 1 UNL111111111 0.0540 2 S 0.6132 3.2928 -0.0660 S.3 1 UNL111111111 -0.0145 3 O -4.2183 -0.3255 1.6984 O.2 1 UNL111111111 -0.5530 4 O -1.8932 -1.6376 -1.4339 O.2 1 UNL111111111 -0.5106 5 O 0.0796 -1.5680 1.4228 O.2 1 UNL111111111 -0.5182 6 O 2.5721 0.4130 -1.3996 O.2 1 UNL111111111 -0.4988 7 O -4.0696 3.3586 -1.1837 O.2 1 UNL111111111 -0.5128 8 O 5.1206 3.6004 0.9013 O.2 1 UNL111111111 -0.5571 9 N -3.5236 -2.4511 -0.0968 N.am 1 UNL111111111 -0.5873 10 N 0.1124 -3.0920 -0.2868 N.am 1 UNL111111111 -0.5877 11 N -3.7889 0.9811 -0.0963 N.am 1 UNL111111111 -0.5780 12 N 2.4624 -0.4440 0.6947 N.am 1 UNL111111111 -0.5903 13 N 3.6949 2.7394 -0.6085 N.am 1 UNL111111111 -0.6007 14 N 4.7577 -4.2417 -0.1908 N.ar 1 UNL111111111 -0.3785 15 N 6.3962 -2.7455 -0.5353 N.ar 1 UNL111111111 -0.3674 16 N -3.4184 4.5755 0.5864 N.am 1 UNL111111111 -0.6820 17 C -4.4339 -1.3659 -0.4772 C.3 1 UNL111111111 -0.0046 18 C -5.9047 -1.8249 -0.3342 C.3 1 UNL111111111 -0.0741 19 C 2.1370 -1.7712 0.1900 C.3 1 UNL111111111 0.0224 20 C -1.2709 -3.5266 -0.0720 C.3 1 UNL111111111 0.0405 21 C -4.1551 -0.2019 0.4914 C.2 1 UNL111111111 0.5500 22 C -6.8413 -0.6349 -0.5577 C.3 1 UNL111111111 -0.4581 23 C -6.1925 -2.9320 -1.3511 C.3 1 UNL111111111 -0.4494 24 C -2.2262 -2.4240 -0.5738 C.2 1 UNL111111111 0.5341 25 C 2.9737 -2.8503 0.9267 C.3 1 UNL111111111 -0.2879 26 C 0.6560 -2.0757 0.4890 C.2 1 UNL111111111 0.5575 27 C -3.3464 2.0928 0.7420 C.3 1 UNL111111111 0.0206 28 C 3.0515 1.9353 0.4274 C.3 1 UNL111111111 0.0231 29 C -1.4973 -3.9113 1.3910 C.3 1 UNL111111111 -0.4692 30 C 2.6323 0.5963 -0.2050 C.2 1 UNL111111111 0.5583 31 C 4.2998 -3.0131 0.3041 C.ar 1 UNL111111111 -0.0078 32 C -1.8784 1.9286 1.1515 C.3 1 UNL111111111 -0.3914 33 C 1.8758 2.6603 1.0939 C.3 1 UNL111111111 -0.3816 34 C -3.6184 3.3742 -0.0578 C.2 1 UNL111111111 0.5670 35 C 5.3313 -2.0980 0.0771 C.ar 1 UNL111111111 -0.0566 36 C 6.0453 -4.0278 -0.6910 C.ar 1 UNL111111111 0.0741 37 C 4.7512 3.5600 -0.2567 C.2 1 UNL111111111 0.6174 38 C 5.3957 4.3472 -1.3589 C.3 1 UNL111111111 -0.5258 39 H -4.2290 -1.0666 -1.5423 H 1 UNL111111111 0.1845 40 H -6.0616 -2.2167 0.7015 H 1 UNL111111111 0.1473 41 H -3.7607 -2.9491 0.7501 H 1 UNL111111111 0.3186 42 H 2.3347 -1.8037 -0.9176 H 1 UNL111111111 0.1978 43 H -1.4488 -4.4299 -0.7235 H 1 UNL111111111 0.1582 44 H -6.7117 0.1340 0.2148 H 1 UNL111111111 0.1577 45 H -7.8911 -0.9498 -0.5189 H 1 UNL111111111 0.1506 46 H -6.6801 -0.1590 -1.5307 H 1 UNL111111111 0.1541 47 H -7.2136 -3.3131 -1.2448 H 1 UNL111111111 0.1440 48 H -6.0756 -2.5773 -2.3805 H 1 UNL111111111 0.1511 49 H -5.5091 -3.7799 -1.2240 H 1 UNL111111111 0.1489 50 H 2.4141 -3.8115 0.9505 H 1 UNL111111111 0.1609 51 H 3.0882 -2.5645 1.9995 H 1 UNL111111111 0.1779 52 H 0.4809 -3.2529 -1.2138 H 1 UNL111111111 0.3169 53 H -3.9777 2.1081 1.6835 H 1 UNL111111111 0.1862 54 H -3.7011 1.1023 -1.1030 H 1 UNL111111111 0.3484 55 H 2.3101 -0.2885 1.6816 H 1 UNL111111111 0.3246 56 H 3.8244 1.7201 1.2335 H 1 UNL111111111 0.1915 57 H -0.6582 -4.5099 1.7757 H 1 UNL111111111 0.1666 58 H -2.4073 -4.5043 1.5232 H 1 UNL111111111 0.1462 59 H -1.5600 -3.0238 2.0410 H 1 UNL111111111 0.1909 60 H -1.5843 2.7026 1.8778 H 1 UNL111111111 0.1641 61 H -1.7608 0.9559 1.6874 H 1 UNL111111111 0.1992 62 H 1.4166 2.0284 1.8756 H 1 UNL111111111 0.1663 63 H 2.2619 3.5565 1.6306 H 1 UNL111111111 0.1891 64 H 3.3528 2.6339 -1.5545 H 1 UNL111111111 0.3408 65 H 4.2558 -5.0978 -0.1719 H 1 UNL111111111 0.3095 66 H 5.3767 -1.0468 0.2931 H 1 UNL111111111 0.1883 67 H 6.6481 -4.8005 -1.1349 H 1 UNL111111111 0.1847 68 H -2.9919 4.6664 1.4788 H 1 UNL111111111 0.3042 69 H -3.6112 5.4235 0.0905 H 1 UNL111111111 0.3130 70 H 6.0690 5.1109 -0.9333 H 1 UNL111111111 0.1863 71 H 6.0099 3.6995 -2.0020 H 1 UNL111111111 0.1820 72 H 4.6678 4.8700 -1.9972 H 1 UNL111111111 0.1738 @BOND 1 1 2 1 2 1 32 1 3 2 33 1 4 3 21 2 5 4 24 2 6 5 26 2 7 6 30 2 8 7 34 2 9 8 37 2 10 9 17 1 11 9 24 am 12 9 41 1 13 10 20 1 14 10 26 am 15 10 52 1 16 11 21 am 17 11 27 1 18 11 54 1 19 12 19 1 20 12 30 am 21 12 55 1 22 13 28 1 23 13 37 am 24 13 64 1 25 14 31 ar 26 14 36 ar 27 14 65 1 28 15 35 ar 29 15 36 ar 30 16 34 am 31 16 68 1 32 16 69 1 33 17 18 1 34 17 21 1 35 17 39 1 36 18 22 1 37 18 23 1 38 18 40 1 39 19 25 1 40 19 26 1 41 19 42 1 42 20 24 1 43 20 29 1 44 20 43 1 45 22 44 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 51 25 31 1 52 25 50 1 53 25 51 1 54 27 32 1 55 27 34 1 56 27 53 1 57 28 30 1 58 28 33 1 59 28 56 1 60 29 57 1 61 29 58 1 62 29 59 1 63 31 35 ar 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 35 66 1 69 36 67 1 70 37 38 1 71 38 70 1 72 38 71 1 73 38 72 1