@MOLECULE 3,5-o-dicaffeoylquinic acid 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0878 0.6786 -0.6014 O.3 1 UNL1111111111 -0.4348 2 O 2.0331 1.0399 -1.0361 O.3 1 UNL1111111111 -0.4341 3 O 1.3154 2.1870 1.3689 O.3 1 UNL1111111111 -0.5101 4 O -0.0663 0.1471 -2.4180 O.3 1 UNL1111111111 -0.5269 5 O -0.5125 5.1715 0.8312 O.3 1 UNL1111111111 -0.5642 6 O 1.2288 4.8027 2.1783 O.2 1 UNL1111111111 -0.4827 7 O -2.4675 0.1355 1.5448 O.2 1 UNL1111111111 -0.5138 8 O 3.8497 1.9342 -2.0057 O.2 1 UNL1111111111 -0.5186 9 O -9.7073 -1.8934 1.6804 O.3 1 UNL1111111111 -0.4202 10 O 9.6277 -2.1030 0.5773 O.3 1 UNL1111111111 -0.4188 11 O -10.1572 -2.5823 -0.8032 O.3 1 UNL1111111111 -0.4161 12 O 8.4830 -4.3251 1.3427 O.3 1 UNL1111111111 -0.4141 13 C 0.5577 3.0605 0.5779 C.3 1 UNL1111111111 0.2645 14 C -0.7571 1.1146 -0.3016 C.3 1 UNL1111111111 0.1141 15 C 1.2060 2.0355 -1.6470 C.3 1 UNL1111111111 0.0943 16 C -0.8256 2.4166 0.4992 C.3 1 UNL1111111111 -0.3508 17 C 1.2014 3.3004 -0.7945 C.3 1 UNL1111111111 -0.3845 18 C -0.1800 1.3541 -1.7140 C.3 1 UNL1111111111 0.0913 19 C 0.4968 4.4063 1.3153 C.2 1 UNL1111111111 0.5669 20 C -2.8512 0.1787 0.4027 C.2 1 UNL1111111111 0.6126 21 C 3.3645 1.0664 -1.3229 C.2 1 UNL1111111111 0.6136 22 C -4.1429 -0.2695 -0.1362 C.2 1 UNL1111111111 -0.2932 23 C 4.0431 -0.0627 -0.6859 C.2 1 UNL1111111111 -0.3108 24 C -5.0523 -0.8137 0.6871 C.2 1 UNL1111111111 -0.0310 25 C 5.3593 -0.2412 -0.8839 C.2 1 UNL1111111111 -0.0108 26 C -6.3635 -1.2902 0.2596 C.ar 1 UNL1111111111 -0.0419 27 C 6.1339 -1.3291 -0.2977 C.ar 1 UNL1111111111 -0.0500 28 C -7.3976 -1.3557 1.2118 C.ar 1 UNL1111111111 -0.2425 29 C 7.5252 -1.1614 -0.1558 C.ar 1 UNL1111111111 -0.2402 30 C -6.6054 -1.6845 -1.0549 C.ar 1 UNL1111111111 -0.1135 31 C 5.5340 -2.5190 0.1086 C.ar 1 UNL1111111111 -0.1057 32 C -8.6548 -1.7952 0.8301 C.ar 1 UNL1111111111 0.1863 33 C 8.2848 -2.1782 0.3976 C.ar 1 UNL1111111111 0.1855 34 C -7.8718 -2.1280 -1.4458 C.ar 1 UNL1111111111 -0.2675 35 C 6.2967 -3.5504 0.6644 C.ar 1 UNL1111111111 -0.2714 36 C -8.8980 -2.1780 -0.5117 C.ar 1 UNL1111111111 0.2103 37 C 7.6668 -3.3843 0.8132 C.ar 1 UNL1111111111 0.2165 38 H -0.2164 0.3140 0.2491 H 1 UNL1111111111 0.1644 39 H 1.5865 2.2411 -2.6761 H 1 UNL1111111111 0.1586 40 H -1.1978 2.1933 1.5268 H 1 UNL1111111111 0.1962 41 H -1.5628 3.1145 0.0540 H 1 UNL1111111111 0.1790 42 H 2.2454 3.6637 -0.6776 H 1 UNL1111111111 0.1794 43 H 0.6626 4.1109 -1.3303 H 1 UNL1111111111 0.1788 44 H -0.8921 1.9404 -2.3417 H 1 UNL1111111111 0.1655 45 H 2.2354 2.5140 1.4925 H 1 UNL1111111111 0.3288 46 H 0.6116 -0.4363 -2.0079 H 1 UNL1111111111 0.3238 47 H -0.6022 6.0471 1.2838 H 1 UNL1111111111 0.3581 48 H -4.2937 -0.1299 -1.2063 H 1 UNL1111111111 0.1855 49 H 3.4291 -0.7070 -0.0596 H 1 UNL1111111111 0.1891 50 H -4.8357 -0.9155 1.7613 H 1 UNL1111111111 0.1724 51 H 5.9271 0.4600 -1.5157 H 1 UNL1111111111 0.1711 52 H -7.2085 -1.0574 2.2405 H 1 UNL1111111111 0.1670 53 H 7.9956 -0.2342 -0.4746 H 1 UNL1111111111 0.1669 54 H -5.8028 -1.6572 -1.7926 H 1 UNL1111111111 0.1626 55 H 4.4574 -2.6618 -0.0099 H 1 UNL1111111111 0.1627 56 H -8.0470 -2.4300 -2.4748 H 1 UNL1111111111 0.1638 57 H 5.8151 -4.4733 0.9764 H 1 UNL1111111111 0.1653 58 H -9.4592 -1.6058 2.5959 H 1 UNL1111111111 0.3179 59 H 9.9847 -1.2301 0.2703 H 1 UNL1111111111 0.3182 60 H -10.2427 -2.8382 -1.7580 H 1 UNL1111111111 0.3183 61 H 7.9765 -5.1347 1.6117 H 1 UNL1111111111 0.3193 @BOND 1 1 14 1 2 1 20 1 3 2 15 1 4 2 21 1 5 3 13 1 6 3 45 1 7 4 18 1 8 4 46 1 9 5 19 1 10 5 47 1 11 6 19 2 12 7 20 2 13 8 21 2 14 9 32 1 15 9 58 1 16 10 33 1 17 10 59 1 18 11 36 1 19 11 60 1 20 12 37 1 21 12 61 1 22 13 16 1 23 13 17 1 24 13 19 1 25 14 16 1 26 14 18 1 27 14 38 1 28 15 17 1 29 15 18 1 30 15 39 1 31 16 40 1 32 16 41 1 33 17 42 1 34 17 43 1 35 18 44 1 36 20 22 1 37 21 23 1 38 22 24 2 39 22 48 1 40 23 25 2 41 23 49 1 42 24 26 1 43 24 50 1 44 25 27 1 45 25 51 1 46 26 28 ar 47 26 30 ar 48 27 29 ar 49 27 31 ar 50 28 32 ar 51 28 52 1 52 29 33 ar 53 29 53 1 54 30 34 ar 55 30 54 1 56 31 35 ar 57 31 55 1 58 32 36 ar 59 33 37 ar 60 34 36 ar 61 34 56 1 62 35 37 ar 63 35 57 1