@MOLECULE 2-acetyl-4-[3-acetyl-2,4,6-trihydroxy-5-(3-methyl-2-buten-1-yl)benzyl]-3,5-dihydroxy-6-methyl-6-(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5095 -0.4482 1.9626 O.2 1 UNL111 -0.4395 2 O 5.5563 0.4673 -0.1984 O.2 1 UNL111 -0.4198 3 O 1.6209 1.5247 -2.4190 O.2 1 UNL111 -0.2818 4 O -1.5672 -1.3196 -1.2400 O.3 1 UNL111 -0.3968 5 O -1.2696 2.9357 0.6611 O.3 1 UNL111 -0.3749 6 O 5.0073 1.6991 -3.0955 O.2 1 UNL111 -0.2839 7 O -5.3359 0.7046 0.9430 O.3 1 UNL111 -0.3124 8 O -4.0928 3.7648 1.9639 O.2 1 UNL111 -0.2916 9 C 3.5886 0.0964 1.0261 C.3 1 UNL111 -0.5556 10 C 2.1204 0.0324 1.0390 C.2 1 UNL111 0.5408 11 C 4.3047 -0.8606 1.9247 C.3 1 UNL111 -0.3147 12 C 1.3594 0.5858 -0.1371 C.2 1 UNL111 -0.2807 13 C 4.3521 0.5318 -0.1808 C.2 1 UNL111 0.5359 14 C 4.2815 0.4667 2.4419 C.3 1 UNL111 0.5632 15 C 3.5330 1.0072 -1.2824 C.2 1 UNL111 -0.4077 16 C 0.0468 0.6387 -0.1176 C.3 1 UNL111 0.3744 17 C 2.1855 1.0166 -1.2154 C.2 1 UNL111 0.2861 18 C -1.2602 0.6911 -0.0560 C.ar 1 UNL111 -0.3368 19 C 4.6422 -2.1261 1.9542 C.2 1 UNL111 0.0401 20 C 3.9272 1.5427 -2.6234 C.2 1 UNL111 0.2564 21 C -2.0552 -0.4656 -0.5452 C.ar 1 UNL111 0.5339 22 C -1.9079 1.9279 0.5151 C.ar 1 UNL111 0.5387 23 C 4.5298 -3.3376 1.1860 C.2 1 UNL111 -0.8775 24 C -3.4929 -0.5361 -0.1430 C.ar 1 UNL111 -0.3170 25 C -3.3087 1.7526 0.8384 C.ar 1 UNL111 -0.4192 26 C -3.9808 0.6209 0.5254 C.ar 1 UNL111 0.3111 27 C -4.2223 -1.6026 -0.4157 C.3 1 UNL111 0.2847 28 C 2.5221 1.8557 -3.2869 C.3 1 UNL111 0.3397 29 C 4.1234 -3.9859 0.1226 C.3 1 UNL111 0.6252 30 C 5.2429 -3.3588 2.4604 C.3 1 UNL111 0.4563 31 C -4.2652 2.6744 1.5207 C.2 1 UNL111 0.2554 32 C -4.9114 -2.6585 -0.6385 C.2 1 UNL111 -0.3009 33 C -5.6101 1.8327 1.5236 C.3 1 UNL111 0.3516 34 C -5.7839 -3.3475 -1.5543 C.2 1 UNL111 -0.8142 35 C -5.4261 -4.0038 -0.3036 C.3 1 UNL111 0.5486 36 C -6.4378 -3.4165 -2.6837 C.3 1 UNL111 0.5830 @BOND 1 1 10 1 2 2 13 2 3 3 17 1 4 4 21 1 5 5 22 1 6 6 20 2 7 7 26 1 8 8 31 2 9 9 10 1 10 9 11 1 11 9 13 1 12 9 14 1 13 10 12 2 14 11 19 1 15 12 16 1 16 12 17 1 17 13 15 1 18 15 17 2 19 15 20 1 20 16 18 1 21 18 21 ar 22 18 22 ar 23 19 23 2 24 20 28 1 25 21 24 ar 26 22 25 ar 27 23 29 1 28 23 30 1 29 24 26 ar 30 24 27 1 31 25 26 ar 32 25 31 1 33 27 32 1 34 31 33 1 35 32 34 2 36 34 35 1 37 34 36 1