@MOLECULE (2e)-3-amino-2-{[3,5-bis(2-methyl-2-propanyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl}-3-sulfanylacrylonitrile 46 46 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.4182 -1.9703 -0.6299 S.3 1 UNL1111111111 -0.0779 2 O 3.4836 0.3913 -0.0363 O.2 1 UNL1111111111 -0.4571 3 N -5.2667 0.5401 -0.1563 N.pl3 1 UNL1111111111 -0.6000 4 N -2.6831 2.5156 1.2965 N.1 1 UNL1111111111 -0.2758 5 C 2.8639 -2.3489 0.1621 C.3 1 UNL1111111111 0.1383 6 C 1.7996 2.6318 -0.3408 C.3 1 UNL1111111111 0.1393 7 C 1.8147 -1.2632 0.0843 C.2 1 UNL1111111111 -0.1258 8 C 1.2815 1.2154 -0.2260 C.2 1 UNL1111111111 -0.1203 9 C 2.2986 0.1392 -0.0510 C.2 1 UNL1111111111 0.4571 10 C 3.7291 -2.1255 1.4162 C.3 1 UNL1111111111 -0.4622 11 C 3.7473 -2.2999 -1.0968 C.3 1 UNL1111111111 -0.4654 12 C 2.2366 -3.7543 0.2482 C.3 1 UNL1111111111 -0.4690 13 C 2.6859 2.7755 -1.5887 C.3 1 UNL1111111111 -0.4617 14 C 2.6129 2.9501 0.9306 C.3 1 UNL1111111111 -0.4611 15 C 0.6637 3.6662 -0.4451 C.3 1 UNL1111111111 -0.4705 16 C 0.4938 -1.5006 0.1451 C.2 1 UNL1111111111 -0.1399 17 C -0.0245 0.8963 -0.2427 C.2 1 UNL1111111111 -0.1370 18 C -0.5082 -0.4380 0.0786 C.2 1 UNL1111111111 -0.0293 19 C -1.7914 -0.7521 0.3733 C.2 1 UNL1111111111 -0.0881 20 C -2.9476 0.1287 0.3736 C.2 1 UNL1111111111 -0.2295 21 C -4.1754 -0.2895 -0.0654 C.2 1 UNL1111111111 0.2097 22 C -2.7956 1.4393 0.8806 C.1 1 UNL1111111111 0.1485 23 H 4.4218 -2.9578 1.5730 H 1 UNL1111111111 0.1421 24 H 4.3342 -1.2138 1.3267 H 1 UNL1111111111 0.1719 25 H 3.1124 -2.0250 2.3133 H 1 UNL1111111111 0.1438 26 H 4.2639 -1.3330 -1.1908 H 1 UNL1111111111 0.1720 27 H 3.1637 -2.4506 -2.0080 H 1 UNL1111111111 0.1415 28 H 4.5250 -3.0678 -1.0588 H 1 UNL1111111111 0.1436 29 H 3.0142 -4.5256 0.3018 H 1 UNL1111111111 0.1472 30 H 1.6258 -3.9753 -0.6319 H 1 UNL1111111111 0.1431 31 H 1.6115 -3.8667 1.1403 H 1 UNL1111111111 0.1436 32 H 2.1252 2.5864 -2.5076 H 1 UNL1111111111 0.1408 33 H 3.1078 3.7847 -1.6534 H 1 UNL1111111111 0.1440 34 H 3.5333 2.0767 -1.5668 H 1 UNL1111111111 0.1660 35 H 3.5664 2.4070 0.9457 H 1 UNL1111111111 0.1682 36 H 2.0577 2.6795 1.8335 H 1 UNL1111111111 0.1461 37 H 2.8486 4.0166 0.9937 H 1 UNL1111111111 0.1428 38 H -0.0189 3.6087 0.4100 H 1 UNL1111111111 0.1575 39 H 0.0789 3.5362 -1.3618 H 1 UNL1111111111 0.1419 40 H 1.0679 4.6883 -0.4631 H 1 UNL1111111111 0.1484 41 H 0.1000 -2.5124 0.2484 H 1 UNL1111111111 0.1606 42 H -0.7879 1.6419 -0.4733 H 1 UNL1111111111 0.1693 43 H -2.0148 -1.7890 0.6649 H 1 UNL1111111111 0.1628 44 H -6.1945 0.1797 -0.2076 H 1 UNL1111111111 0.3062 45 H -5.2019 1.4857 0.1831 H 1 UNL1111111111 0.3125 46 H -5.2807 -1.7367 -1.6242 H 1 UNL1111111111 0.1621 @BOND 1 1 21 1 2 1 46 1 3 2 9 2 4 3 21 1 5 3 44 1 6 3 45 1 7 4 22 3 8 5 7 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 8 1 13 6 13 1 14 6 14 1 15 6 15 1 16 7 9 1 17 7 16 2 18 8 9 1 19 8 17 2 20 10 23 1 21 10 24 1 22 10 25 1 23 11 26 1 24 11 27 1 25 11 28 1 26 12 29 1 27 12 30 1 28 12 31 1 29 13 32 1 30 13 33 1 31 13 34 1 32 14 35 1 33 14 36 1 34 14 37 1 35 15 38 1 36 15 39 1 37 15 40 1 38 16 18 1 39 16 41 1 40 17 18 1 41 17 42 1 42 18 19 2 43 19 20 1 44 19 43 1 45 20 21 2 46 20 22 1