@MOLECULE polysyphorin 60 61 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7763 0.5474 -0.3177 O.3 1 UNL1111111111 -0.2927 2 O 1.0254 1.0569 2.7804 O.3 1 UNL1111111111 -0.5501 3 O 3.2690 -2.6090 -1.1264 O.3 1 UNL1111111111 -0.3148 4 O 5.3672 1.4050 0.3672 O.3 1 UNL1111111111 -0.2924 5 O 5.6129 -0.9700 -0.8157 O.3 1 UNL1111111111 -0.3070 6 O -1.7010 -1.6758 0.7997 O.3 1 UNL1111111111 -0.2800 7 O -2.4306 2.3603 -1.3652 O.3 1 UNL1111111111 -0.2689 8 C 0.6615 0.3893 1.5796 C.3 1 UNL1111111111 0.1028 9 C -0.2788 1.3342 0.7783 C.3 1 UNL1111111111 0.0791 10 C 1.9618 0.0758 0.8907 C.ar 1 UNL1111111111 0.0832 11 C 0.4311 2.5181 0.1423 C.3 1 UNL1111111111 -0.4643 12 C 3.0513 0.9454 1.0142 C.ar 1 UNL1111111111 -0.3123 13 C 2.0689 -1.1059 0.1718 C.ar 1 UNL1111111111 -0.2894 14 C -2.1243 0.3324 -0.2877 C.ar 1 UNL1111111111 -0.0340 15 C 3.2935 -1.4409 -0.4222 C.ar 1 UNL1111111111 0.2297 16 C 4.2529 0.6251 0.3903 C.ar 1 UNL1111111111 0.2161 17 C 4.3937 -0.5860 -0.3216 C.ar 1 UNL1111111111 -0.0292 18 C -2.6321 -0.8773 0.2209 C.ar 1 UNL1111111111 0.2507 19 C -3.0148 1.2267 -0.9040 C.ar 1 UNL1111111111 0.2472 20 C -4.8553 -0.2687 -0.4773 C.ar 1 UNL1111111111 0.1258 21 C -3.9896 -1.1834 0.1216 C.ar 1 UNL1111111111 -0.3663 22 C -4.3790 0.9375 -0.9979 C.ar 1 UNL1111111111 -0.3675 23 C -6.2847 -0.5644 -0.5776 C.2 1 UNL1111111111 -0.2173 24 C 4.4420 -3.4142 -1.0247 C.3 1 UNL1111111111 -0.1925 25 C 5.3196 2.6234 1.0981 C.3 1 UNL1111111111 -0.2089 26 C 5.9346 -0.3009 -2.0350 C.3 1 UNL1111111111 -0.2085 27 C -2.1616 -2.9267 1.3019 C.3 1 UNL1111111111 -0.2089 28 C -3.3017 3.3018 -1.9880 C.3 1 UNL1111111111 -0.2161 29 C -7.0259 -0.8927 0.4872 C.2 1 UNL1111111111 -0.0909 30 C -8.4829 -1.1809 0.4089 C.3 1 UNL1111111111 -0.4535 31 H 0.1117 -0.5481 1.8401 H 1 UNL1111111111 0.1426 32 H -1.1047 1.6719 1.4377 H 1 UNL1111111111 0.1208 33 H 0.9793 3.1063 0.8877 H 1 UNL1111111111 0.1547 34 H -0.2876 3.1784 -0.3590 H 1 UNL1111111111 0.1533 35 H 1.1435 2.1792 -0.6251 H 1 UNL1111111111 0.1714 36 H 2.9407 1.8503 1.6069 H 1 UNL1111111111 0.1835 37 H 1.2211 -1.7780 0.0549 H 1 UNL1111111111 0.1867 38 H 0.2797 1.0651 3.4057 H 1 UNL1111111111 0.3084 39 H -4.3854 -2.1215 0.4912 H 1 UNL1111111111 0.1705 40 H -5.0818 1.6184 -1.4626 H 1 UNL1111111111 0.1709 41 H -6.7058 -0.4885 -1.5806 H 1 UNL1111111111 0.1620 42 H 4.0966 -4.3890 -1.3910 H 1 UNL1111111111 0.1376 43 H 4.7886 -3.4885 0.0101 H 1 UNL1111111111 0.1353 44 H 5.2301 -3.0156 -1.6703 H 1 UNL1111111111 0.1440 45 H 6.3293 3.0230 0.9360 H 1 UNL1111111111 0.1485 46 H 5.1426 2.4346 2.1613 H 1 UNL1111111111 0.1383 47 H 4.5704 3.3056 0.6873 H 1 UNL1111111111 0.1332 48 H 5.2112 -0.5546 -2.8150 H 1 UNL1111111111 0.1312 49 H 5.9807 0.7819 -1.8831 H 1 UNL1111111111 0.1380 50 H 6.9265 -0.6990 -2.2696 H 1 UNL1111111111 0.1394 51 H -1.2289 -3.3843 1.6594 H 1 UNL1111111111 0.1557 52 H -2.6035 -3.5352 0.5051 H 1 UNL1111111111 0.1375 53 H -2.8671 -2.7775 2.1268 H 1 UNL1111111111 0.1302 54 H -2.6070 4.0959 -2.2897 H 1 UNL1111111111 0.1518 55 H -4.0327 3.6838 -1.2702 H 1 UNL1111111111 0.1339 56 H -3.7884 2.8629 -2.8635 H 1 UNL1111111111 0.1387 57 H -6.5957 -0.9588 1.4867 H 1 UNL1111111111 0.1455 58 H -9.0600 -0.4795 1.0295 H 1 UNL1111111111 0.1571 59 H -8.8801 -1.1150 -0.6122 H 1 UNL1111111111 0.1533 60 H -8.7044 -2.1945 0.7745 H 1 UNL1111111111 0.1570 @BOND 1 1 9 1 2 1 14 1 3 2 8 1 4 2 38 1 5 3 15 1 6 3 24 1 7 4 16 1 8 4 25 1 9 5 17 1 10 5 26 1 11 6 18 1 12 6 27 1 13 7 19 1 14 7 28 1 15 8 9 1 16 8 10 1 17 8 31 1 18 9 11 1 19 9 32 1 20 10 12 ar 21 10 13 ar 22 11 33 1 23 11 34 1 24 11 35 1 25 12 16 ar 26 12 36 1 27 13 15 ar 28 13 37 1 29 14 18 ar 30 14 19 ar 31 15 17 ar 32 16 17 ar 33 18 21 ar 34 19 22 ar 35 20 21 ar 36 20 22 ar 37 20 23 1 38 21 39 1 39 22 40 1 40 23 29 2 41 23 41 1 42 24 42 1 43 24 43 1 44 24 44 1 45 25 45 1 46 25 46 1 47 25 47 1 48 26 48 1 49 26 49 1 50 26 50 1 51 27 51 1 52 27 52 1 53 27 53 1 54 28 54 1 55 28 55 1 56 28 56 1 57 29 30 1 58 29 57 1 59 30 58 1 60 30 59 1 61 30 60 1