@MOLECULE cyanthiwigin b 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4603 3.2938 0.5002 O.2 1 UNL1111111111 -0.4327 2 O 3.5342 1.2788 -1.1442 O.2 1 UNL1111111111 -0.4167 3 C -0.6093 -0.1894 -0.1406 C.3 1 UNL1111111111 -0.1331 4 C 0.7780 -0.3015 0.5479 C.3 1 UNL1111111111 -0.1557 5 C -1.1647 1.2569 -0.2363 C.3 1 UNL1111111111 0.1158 6 C 1.7291 0.9317 0.4621 C.3 1 UNL1111111111 -0.1743 7 C -0.0736 2.1380 -0.8878 C.3 1 UNL1111111111 -0.4218 8 C -1.5925 -1.1253 0.5927 C.3 1 UNL1111111111 -0.2794 9 C 1.5814 -1.4077 -0.1396 C.2 1 UNL1111111111 0.0857 10 C 1.0801 2.2386 0.0653 C.2 1 UNL1111111111 0.4900 11 C -2.3934 1.3029 -1.1853 C.3 1 UNL1111111111 -0.2872 12 C 2.7722 0.5287 -0.6046 C.2 1 UNL1111111111 0.4725 13 C -1.5270 1.8450 1.1309 C.3 1 UNL1111111111 -0.4670 14 C 2.4788 1.1203 1.7804 C.3 1 UNL1111111111 -0.4321 15 C 2.6478 -0.9251 -0.7998 C.2 1 UNL1111111111 -0.3590 16 C -2.7997 -1.5044 -0.2794 C.3 1 UNL1111111111 -0.2827 17 C 1.1780 -2.8396 -0.0298 C.3 1 UNL1111111111 -0.0947 18 C -3.6616 0.8093 -0.5711 C.2 1 UNL1111111111 -0.2098 19 C -3.8633 -0.4546 -0.1792 C.2 1 UNL1111111111 0.0251 20 C 1.9111 -3.7277 -1.0419 C.3 1 UNL1111111111 -0.4465 21 C 1.4618 -3.3270 1.3991 C.3 1 UNL1111111111 -0.4427 22 C -5.1625 -0.8996 0.4052 C.3 1 UNL1111111111 -0.4606 23 H -0.4929 -0.5552 -1.1925 H 1 UNL1111111111 0.1448 24 H 0.6201 -0.5467 1.6234 H 1 UNL1111111111 0.1610 25 H -0.4673 3.1496 -1.1157 H 1 UNL1111111111 0.1779 26 H 0.2549 1.7197 -1.8577 H 1 UNL1111111111 0.1710 27 H -1.9420 -0.6552 1.5328 H 1 UNL1111111111 0.1532 28 H -1.0789 -2.0509 0.9145 H 1 UNL1111111111 0.1351 29 H -2.1726 0.7212 -2.1050 H 1 UNL1111111111 0.1469 30 H -2.5374 2.3489 -1.5301 H 1 UNL1111111111 0.1453 31 H -2.4209 1.3702 1.5528 H 1 UNL1111111111 0.1555 32 H -0.7149 1.7251 1.8563 H 1 UNL1111111111 0.1494 33 H -1.7453 2.9174 1.0559 H 1 UNL1111111111 0.1567 34 H 1.7976 1.4026 2.5921 H 1 UNL1111111111 0.1551 35 H 3.0181 0.2168 2.0829 H 1 UNL1111111111 0.1474 36 H 3.2156 1.9376 1.6942 H 1 UNL1111111111 0.1805 37 H 3.3676 -1.4577 -1.3935 H 1 UNL1111111111 0.1815 38 H -3.1852 -2.4949 0.0311 H 1 UNL1111111111 0.1393 39 H -2.4920 -1.6342 -1.3375 H 1 UNL1111111111 0.1499 40 H 0.0768 -2.9312 -0.2342 H 1 UNL1111111111 0.1540 41 H -4.4406 1.5611 -0.4694 H 1 UNL1111111111 0.1437 42 H 2.9908 -3.7523 -0.8533 H 1 UNL1111111111 0.1522 43 H 1.7609 -3.3727 -2.0683 H 1 UNL1111111111 0.1508 44 H 1.5499 -4.7609 -0.9946 H 1 UNL1111111111 0.1446 45 H 0.8893 -2.7656 2.1451 H 1 UNL1111111111 0.1450 46 H 2.5246 -3.2246 1.6511 H 1 UNL1111111111 0.1541 47 H 1.2012 -4.3852 1.5122 H 1 UNL1111111111 0.1478 48 H -5.6226 -1.6906 -0.2043 H 1 UNL1111111111 0.1557 49 H -5.8961 -0.0857 0.4805 H 1 UNL1111111111 0.1533 50 H -5.0253 -1.3035 1.4185 H 1 UNL1111111111 0.1554 @BOND 1 1 10 2 2 2 12 2 3 3 4 1 4 3 5 1 5 3 8 1 6 3 23 1 7 4 6 1 8 4 9 1 9 4 24 1 10 5 7 1 11 5 11 1 12 5 13 1 13 6 10 1 14 6 12 1 15 6 14 1 16 7 10 1 17 7 25 1 18 7 26 1 19 8 16 1 20 8 27 1 21 8 28 1 22 9 15 2 23 9 17 1 24 11 18 1 25 11 29 1 26 11 30 1 27 12 15 1 28 13 31 1 29 13 32 1 30 13 33 1 31 14 34 1 32 14 35 1 33 14 36 1 34 15 37 1 35 16 19 1 36 16 38 1 37 16 39 1 38 17 20 1 39 17 21 1 40 17 40 1 41 18 19 2 42 18 41 1 43 19 22 1 44 20 42 1 45 20 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 22 50 1