@MOLECULE irilone 32 35 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.5449 2.2448 -0.0032 O.3 1 UNL11111111 0.0753 2 O -4.6243 -1.3960 -0.0019 O.3 1 UNL11111111 0.0448 3 O -5.1144 0.9151 -0.0190 O.3 1 UNL11111111 -0.0178 4 O -1.9050 -2.4015 0.0191 O.3 1 UNL11111111 -0.1612 5 O 0.6242 -1.6623 0.0318 O.2 1 UNL11111111 -0.2452 6 O 6.6770 -0.5290 -0.0984 O.3 1 UNL11111111 -0.3474 7 C -1.1299 -0.1060 0.0079 C.ar 1 UNL11111111 0.0124 8 C -1.4842 1.2487 -0.0031 C.ar 1 UNL11111111 0.1047 9 C -3.4658 -0.6450 -0.0016 C.ar 1 UNL11111111 -0.2390 10 C -2.1540 -1.0951 0.0087 C.ar 1 UNL11111111 -0.0084 11 C -3.7671 0.7318 -0.0124 C.ar 1 UNL11111111 0.0988 12 C 0.2770 -0.4933 0.0189 C.2 1 UNL11111111 -0.0209 13 C 1.2251 0.6278 0.0130 C.2 1 UNL11111111 0.0502 14 C -2.8025 1.7224 -0.0143 C.ar 1 UNL11111111 -0.4439 15 C 2.6550 0.3268 0.0120 C.ar 1 UNL11111111 0.1944 16 C -5.6870 -0.4226 -0.0098 C.3 1 UNL11111111 -0.3564 17 C 0.7672 1.8929 0.0030 C.2 1 UNL11111111 -0.3220 18 C 3.3439 0.2007 1.2200 C.ar 1 UNL11111111 -0.2848 19 C 3.3215 0.1447 -1.2069 C.ar 1 UNL11111111 -0.3666 20 C 4.7064 -0.0874 1.2238 C.ar 1 UNL11111111 -0.3054 21 C 4.6786 -0.1431 -1.2266 C.ar 1 UNL11111111 -0.1410 22 C 5.3506 -0.2529 -0.0033 C.ar 1 UNL11111111 0.0827 23 H -3.0386 2.7795 -0.0235 H 1 UNL11111111 0.2839 24 H -6.2572 -0.5277 0.9235 H 1 UNL11111111 0.2411 25 H -6.2557 -0.5412 -0.9423 H 1 UNL11111111 0.2423 26 H 1.3428 2.8171 -0.0027 H 1 UNL11111111 0.2978 27 H 2.8121 0.3208 2.1639 H 1 UNL11111111 0.2230 28 H 2.7679 0.2223 -2.1431 H 1 UNL11111111 0.2394 29 H -0.8898 -2.5669 0.0269 H 1 UNL11111111 0.3132 30 H 5.2465 -0.1889 2.1579 H 1 UNL11111111 0.2134 31 H 5.2197 -0.2909 -2.1575 H 1 UNL11111111 0.2158 32 H 7.1058 -0.6220 0.7859 H 1 UNL11111111 0.3267 @BOND 1 31 21 1 2 28 19 1 3 21 19 ar 4 21 22 ar 5 19 15 ar 6 25 16 1 7 6 22 1 8 6 32 1 9 23 14 1 10 3 11 1 11 3 16 1 12 14 11 ar 13 14 8 ar 14 11 9 ar 15 16 2 1 16 16 24 1 17 22 20 ar 18 1 8 1 19 1 17 1 20 8 7 ar 21 26 17 1 22 2 9 1 23 9 10 ar 24 17 13 2 25 7 10 ar 26 7 12 1 27 10 4 1 28 15 13 1 29 15 18 ar 30 13 12 1 31 12 5 2 32 4 29 1 33 18 20 ar 34 18 27 1 35 20 30 1