@MOLECULE violacein 39 43 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9509 2.7098 0.5147 O.2 1 UNL1111111111 -0.4751 2 O -1.3502 -2.5342 -0.7766 O.2 1 UNL1111111111 -0.4599 3 O 4.5242 -3.1608 0.8735 O.3 1 UNL1111111111 -0.4706 4 N 0.2584 2.2365 0.2059 N.am 1 UNL1111111111 -0.5851 5 N 4.5147 2.1109 -0.5928 N.ar 1 UNL1111111111 -0.3316 6 N -3.6110 -2.2493 -0.5207 N.am 1 UNL1111111111 -0.5771 7 C 1.0280 1.0935 -0.1368 C.2 1 UNL1111111111 0.2901 8 C 2.4472 1.2310 -0.2414 C.ar 1 UNL1111111111 -0.2134 9 C -1.1814 0.4185 -0.0904 C.2 1 UNL1111111111 -0.0079 10 C -2.2898 -0.3312 -0.1640 C.2 1 UNL1111111111 -0.0742 11 C 3.4112 0.1956 -0.0007 C.ar 1 UNL1111111111 0.0516 12 C -3.6957 -0.0052 0.0567 C.ar 1 UNL1111111111 -0.1320 13 C 0.2008 0.0155 -0.3182 C.2 1 UNL1111111111 -0.3233 14 C 4.7006 0.7703 -0.2287 C.ar 1 UNL1111111111 0.0076 15 C -4.4684 -1.1903 -0.1727 C.ar 1 UNL1111111111 0.2217 16 C -1.1108 1.8922 0.2495 C.2 1 UNL1111111111 0.5824 17 C 3.1606 2.3818 -0.5948 C.ar 1 UNL1111111111 0.0173 18 C -2.2692 -1.8026 -0.5242 C.2 1 UNL1111111111 0.5846 19 C 3.3083 -1.1444 0.3836 C.ar 1 UNL1111111111 -0.2938 20 C -4.3546 1.1552 0.4169 C.ar 1 UNL1111111111 -0.0494 21 C 5.8860 0.0360 -0.0844 C.ar 1 UNL1111111111 -0.1314 22 C -5.8459 -1.2150 -0.0471 C.ar 1 UNL1111111111 -0.2708 23 C 4.4910 -1.8507 0.5141 C.ar 1 UNL1111111111 0.2796 24 C 5.7737 -1.2852 0.2893 C.ar 1 UNL1111111111 -0.2075 25 C -5.7505 1.1411 0.5493 C.ar 1 UNL1111111111 -0.2220 26 C -6.4786 -0.0205 0.3227 C.ar 1 UNL1111111111 -0.0641 27 H 0.4780 -0.9816 -0.6078 H 1 UNL1111111111 0.2020 28 H 0.6383 3.1293 0.4296 H 1 UNL1111111111 0.3256 29 H 2.7814 3.3535 -0.8570 H 1 UNL1111111111 0.1684 30 H 5.2421 2.7460 -0.8254 H 1 UNL1111111111 0.3151 31 H -3.9087 -3.1795 -0.7212 H 1 UNL1111111111 0.3302 32 H 2.3369 -1.5943 0.5667 H 1 UNL1111111111 0.1846 33 H -3.8121 2.0850 0.6050 H 1 UNL1111111111 0.1930 34 H 6.8528 0.4970 -0.2651 H 1 UNL1111111111 0.1584 35 H -6.4207 -2.1169 -0.2233 H 1 UNL1111111111 0.1631 36 H 6.6497 -1.9185 0.4201 H 1 UNL1111111111 0.1780 37 H -6.2617 2.0584 0.8357 H 1 UNL1111111111 0.1566 38 H -7.5637 -0.0121 0.4322 H 1 UNL1111111111 0.1465 39 H 3.6181 -3.5410 0.9830 H 1 UNL1111111111 0.3330 @BOND 1 1 16 2 2 2 18 2 3 3 23 1 4 3 39 1 5 4 7 1 6 4 16 am 7 4 28 1 8 5 14 ar 9 5 17 ar 10 5 30 1 11 6 15 1 12 6 18 am 13 6 31 1 14 7 8 1 15 7 13 2 16 8 11 ar 17 8 17 ar 18 9 10 2 19 9 13 1 20 9 16 1 21 10 12 1 22 10 18 1 23 11 14 ar 24 11 19 ar 25 12 15 ar 26 12 20 ar 27 13 27 1 28 14 21 ar 29 15 22 ar 30 17 29 1 31 19 23 ar 32 19 32 1 33 20 25 ar 34 20 33 1 35 21 24 ar 36 21 34 1 37 22 26 ar 38 22 35 1 39 23 24 ar 40 24 36 1 41 25 26 ar 42 25 37 1 43 26 38 1