@MOLECULE chicoric acid 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0000 0.0000 0.0000 O.3 1 UNL111111 -0.4422 2 O 3.4641 0.0000 0.0000 O.3 1 UNL111111 -0.4422 3 O 2.2003 0.0000 2.7915 O.co2 1 UNL111111 -0.2420 4 O 1.2686 2.7946 0.0787 O.co2 1 UNL111111 -0.2420 5 O 0.0998 0.7434 2.6308 O.co2 1 UNL111111 -0.2420 6 O 3.3598 2.6032 0.8398 O.co2 1 UNL111111 -0.2420 7 O -0.6636 -2.0378 0.6819 O.2 1 UNL111111 -0.2456 8 O 4.1404 0.7713 -2.0020 O.2 1 UNL111111 -0.2456 9 O -7.9672 -2.2236 -1.1834 O.3 1 UNL111111 -0.2838 10 O 11.4495 -1.0084 -2.2359 O.3 1 UNL111111 -0.2838 11 O -8.1430 -0.3631 -3.0141 O.3 1 UNL111111 -0.2838 12 O 11.6442 -2.9090 -0.4481 O.3 1 UNL111111 -0.2832 13 C 1.2387 -0.1819 0.6621 C.3 1 UNL111111 0.2503 14 C 2.2255 0.6689 -0.1606 C.3 1 UNL111111 0.2503 15 C 1.0636 0.2631 2.1046 C.2 1 UNL111111 0.4002 16 C 2.4002 2.0959 0.3327 C.2 1 UNL111111 0.4002 17 C -0.9290 -1.0043 0.1247 C.2 1 UNL111111 0.3329 18 C 4.3992 0.1709 -0.9912 C.2 1 UNL111111 0.3329 19 C -4.4490 -1.1433 -1.3045 C.ar 1 UNL111111 -0.0210 20 C 7.9309 -1.2181 -1.1738 C.ar 1 UNL111111 -0.0204 21 C -2.1684 -0.5878 -0.5295 C.2 1 UNL111111 0.0231 22 C 5.6390 -0.4949 -0.5956 C.2 1 UNL111111 0.0231 23 C -3.1752 -1.4641 -0.6712 C.2 1 UNL111111 -0.0477 24 C 6.6517 -0.5853 -1.4718 C.2 1 UNL111111 -0.0477 25 C -5.5921 -1.8648 -0.9127 C.ar 1 UNL111111 -0.0039 26 C 9.0707 -0.7841 -1.8756 C.ar 1 UNL111111 -0.0039 27 C -4.5504 -0.1593 -2.2853 C.ar 1 UNL111111 -0.0507 28 C 8.0414 -2.2358 -0.2289 C.ar 1 UNL111111 -0.0428 29 C -6.8148 -1.5813 -1.4991 C.ar 1 UNL111111 0.2258 30 C 10.2998 -1.3654 -1.6110 C.ar 1 UNL111111 0.2264 31 C -5.7804 0.1279 -2.8838 C.ar 1 UNL111111 -0.0105 32 C 9.2782 -2.8299 0.0382 C.ar 1 UNL111111 0.0370 33 C -6.9121 -0.5755 -2.4929 C.ar 1 UNL111111 0.2253 34 C 10.4069 -2.3967 -0.6449 C.ar 1 UNL111111 0.2330 35 H 1.5552 -1.2631 0.6410 H 1 UNL111111 0.0899 36 H 1.9101 0.6841 -1.2418 H 1 UNL111111 0.0899 37 H -2.2148 0.4516 -0.8589 H 1 UNL111111 0.0689 38 H 5.6807 -0.8731 0.4270 H 1 UNL111111 0.0689 39 H -3.0774 -2.4927 -0.2932 H 1 UNL111111 0.0626 40 H 6.5551 -0.1608 -2.4823 H 1 UNL111111 0.0626 41 H -5.5143 -2.6350 -0.1487 H 1 UNL111111 0.0663 42 H 8.9851 0.0088 -2.6154 H 1 UNL111111 0.0663 43 H -3.6652 0.3930 -2.6023 H 1 UNL111111 0.0625 44 H 7.1589 -2.5850 0.3079 H 1 UNL111111 0.0631 45 H -5.8452 0.8975 -3.6483 H 1 UNL111111 0.0657 @BOND 1 45 31 1 2 11 33 1 3 31 33 ar 4 31 27 ar 5 42 26 1 6 43 27 1 7 33 29 ar 8 40 24 1 9 27 19 ar 10 10 30 1 11 8 18 2 12 26 30 ar 13 26 20 ar 14 30 34 ar 15 29 9 1 16 29 25 ar 17 24 20 1 18 24 22 2 19 19 25 ar 20 19 23 1 21 36 14 1 22 20 28 ar 23 18 22 1 24 18 2 1 25 25 41 1 26 37 21 1 27 23 21 2 28 23 39 1 29 34 12 1 30 34 32 ar 31 22 38 1 32 21 17 1 33 28 32 ar 34 28 44 1 35 14 2 1 36 14 16 1 37 14 13 1 38 1 17 1 39 1 13 1 40 4 16 ar 41 17 7 2 42 16 6 ar 43 35 13 1 44 13 15 1 45 15 5 ar 46 15 3 ar