@MOLECULE chlorogenic acid 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7479 0.1447 -0.0845 O.3 1 UNL1111111111 -0.4419 2 O 4.7023 0.0715 1.4031 O.3 1 UNL1111111111 -0.5641 3 O 1.6592 -2.4254 -0.8495 O.3 1 UNL1111111111 -0.5311 4 O 4.1211 -2.3721 0.3923 O.3 1 UNL1111111111 -0.5625 5 O 5.5329 2.1979 -1.2597 O.3 1 UNL1111111111 -0.5518 6 O 5.5433 2.6464 0.9302 O.2 1 UNL1111111111 -0.4875 7 O -0.0267 -1.3956 1.3665 O.2 1 UNL1111111111 -0.5066 8 O -7.1881 0.5541 1.6499 O.3 1 UNL1111111111 -0.4444 9 O -7.8335 0.9426 -0.9650 O.3 1 UNL1111111111 -0.4874 10 C 4.4095 0.6306 0.1426 C.3 1 UNL1111111111 0.2649 11 C 2.0848 -0.2801 0.1662 C.3 1 UNL1111111111 0.0965 12 C 2.9248 0.9959 0.0529 C.3 1 UNL1111111111 -0.3759 13 C 4.8502 -0.4269 -0.8734 C.3 1 UNL1111111111 -0.3622 14 C 2.4600 -1.2814 -0.9445 C.3 1 UNL1111111111 0.0533 15 C 3.9525 -1.6682 -0.8131 C.3 1 UNL1111111111 0.1185 16 C 5.2246 1.9227 0.0268 C.2 1 UNL1111111111 0.5685 17 C -0.2473 -0.5653 0.5211 C.2 1 UNL1111111111 0.6275 18 C -1.5484 -0.1118 0.0182 C.2 1 UNL1111111111 -0.2900 19 C -2.6748 -0.6281 0.5292 C.2 1 UNL1111111111 -0.0252 20 C -4.0096 -0.2220 0.0928 C.ar 1 UNL1111111111 -0.0353 21 C -4.9991 -0.0357 1.0680 C.ar 1 UNL1111111111 -0.1921 22 C -4.2990 -0.0234 -1.2580 C.ar 1 UNL1111111111 -0.1329 23 C -6.2682 0.3674 0.6724 C.ar 1 UNL1111111111 0.2020 24 C -5.5777 0.3687 -1.6610 C.ar 1 UNL1111111111 -0.2375 25 C -6.5536 0.5649 -0.6947 C.ar 1 UNL1111111111 0.1491 26 H 2.1610 -0.7429 1.1775 H 1 UNL1111111111 0.1657 27 H 2.7007 1.5157 -0.9021 H 1 UNL1111111111 0.1809 28 H 2.6334 1.7100 0.8490 H 1 UNL1111111111 0.1740 29 H 5.9006 -0.7285 -0.6655 H 1 UNL1111111111 0.1844 30 H 4.8555 0.0018 -1.8959 H 1 UNL1111111111 0.1802 31 H 2.2142 -0.8843 -1.9537 H 1 UNL1111111111 0.1553 32 H 4.2285 -2.4236 -1.5851 H 1 UNL1111111111 0.1553 33 H 4.5760 0.7185 2.1357 H 1 UNL1111111111 0.3504 34 H 1.8732 -2.9257 -0.0235 H 1 UNL1111111111 0.3399 35 H 4.2997 -1.7523 1.1347 H 1 UNL1111111111 0.3464 36 H 6.0546 3.0329 -1.3768 H 1 UNL1111111111 0.3612 37 H -1.5294 0.6477 -0.7619 H 1 UNL1111111111 0.1837 38 H -2.6435 -1.3850 1.3266 H 1 UNL1111111111 0.1787 39 H -4.7893 -0.1909 2.1262 H 1 UNL1111111111 0.1839 40 H -3.5258 -0.1830 -2.0092 H 1 UNL1111111111 0.1638 41 H -5.7997 0.5155 -2.7146 H 1 UNL1111111111 0.1617 42 H -8.0593 0.8459 1.2684 H 1 UNL1111111111 0.3424 43 H -7.9673 1.1308 -1.9253 H 1 UNL1111111111 0.3403 @BOND 1 1 11 1 2 1 17 1 3 2 10 1 4 2 33 1 5 3 14 1 6 3 34 1 7 4 15 1 8 4 35 1 9 5 16 1 10 5 36 1 11 6 16 2 12 7 17 2 13 8 23 1 14 8 42 1 15 9 25 1 16 9 43 1 17 10 12 1 18 10 13 1 19 10 16 1 20 11 12 1 21 11 14 1 22 11 26 1 23 12 27 1 24 12 28 1 25 13 15 1 26 13 29 1 27 13 30 1 28 14 15 1 29 14 31 1 30 15 32 1 31 17 18 1 32 18 19 2 33 18 37 1 34 19 20 1 35 19 38 1 36 20 21 ar 37 20 22 ar 38 21 23 ar 39 21 39 1 40 22 24 ar 41 22 40 1 42 23 25 ar 43 24 25 ar 44 24 41 1