@MOLECULE corilagin 67 71 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4369 -3.9226 0.9078 O.3 1 UNL11 -0.3980 2 O -0.0135 -1.6154 -1.2717 O.3 1 UNL11 -0.3996 3 O 1.0547 -4.9465 -0.2891 O.3 1 UNL11 -0.5686 4 O -1.1837 -4.9470 -1.8359 O.3 1 UNL11 -0.5376 5 O -2.3246 -2.0522 -0.0575 O.3 1 UNL11 -0.4876 6 O 1.1873 -1.6205 1.6851 O.3 1 UNL11 -0.4177 7 O 2.1601 -1.3220 -1.7703 O.2 1 UNL11 -0.4803 8 O -4.5563 -2.2912 -0.1334 O.2 1 UNL11 -0.4950 9 O 0.3271 0.4369 1.9131 O.2 1 UNL11 -0.5366 10 O 1.8644 3.7818 -0.0380 O.3 1 UNL11 -0.4105 11 O 4.0425 2.2948 -1.3899 O.3 1 UNL11 -0.4365 12 O -1.9872 2.8191 -2.5067 O.3 1 UNL11 -0.4754 13 O -0.3280 4.5864 -1.2561 O.3 1 UNL11 -0.3878 14 O 6.3109 1.3379 -0.2201 O.3 1 UNL11 -0.4576 15 O 6.1365 -0.4342 1.8742 O.3 1 UNL11 -0.4738 16 O -1.2949 2.5262 1.3990 O.3 1 UNL11 -0.4959 17 O -5.9479 2.6160 0.8868 O.3 1 UNL11 -0.4189 18 O -3.6756 3.8533 1.4866 O.3 1 UNL11 -0.4006 19 C 0.1493 -3.0221 -1.3584 C.3 1 UNL11 0.0222 20 C 0.8090 -3.5605 -0.0759 C.3 1 UNL11 0.0600 21 C -0.1003 -3.5469 1.1621 C.3 1 UNL11 0.0770 22 C -1.2740 -3.5844 -1.5188 C.3 1 UNL11 0.0702 23 C -2.0961 -3.4465 -0.2212 C.3 1 UNL11 0.2913 24 C -0.1003 -2.2030 1.9120 C.3 1 UNL11 -0.0695 25 C 1.0866 -0.8447 -1.5165 C.2 1 UNL11 0.5970 26 C 0.6919 0.5728 -1.3996 C.ar 1 UNL11 -0.0880 27 C 1.5061 1.4730 -0.6972 C.ar 1 UNL11 -0.0963 28 C -3.5999 -1.5855 0.0548 C.2 1 UNL11 0.6279 29 C 1.2522 -0.2722 1.6046 C.2 1 UNL11 0.6470 30 C 2.6882 1.0004 0.0247 C.ar 1 UNL11 -0.0457 31 C 2.5890 0.1331 1.1173 C.ar 1 UNL11 -0.0711 32 C -0.4928 0.9779 -2.0051 C.ar 1 UNL11 -0.2096 33 C 1.1511 2.8297 -0.6805 C.ar 1 UNL11 0.2304 34 C -3.5855 -0.1514 0.3964 C.ar 1 UNL11 -0.0873 35 C 3.9738 1.3908 -0.3867 C.ar 1 UNL11 0.2214 36 C 3.7109 -0.3784 1.7682 C.ar 1 UNL11 -0.2409 37 C -0.8547 2.3216 -1.9358 C.ar 1 UNL11 0.1610 38 C -0.0394 3.2674 -1.2988 C.ar 1 UNL11 0.1552 39 C 5.1189 0.8975 0.2552 C.ar 1 UNL11 0.0864 40 C 4.9742 0.0038 1.3250 C.ar 1 UNL11 0.1975 41 C -4.8029 0.5288 0.4639 C.ar 1 UNL11 -0.2551 42 C -2.3852 0.4952 0.6751 C.ar 1 UNL11 -0.2252 43 C -2.4094 1.8297 1.0733 C.ar 1 UNL11 0.1821 44 C -4.8119 1.8771 0.8214 C.ar 1 UNL11 0.2002 45 C -3.6159 2.5480 1.1369 C.ar 1 UNL11 0.1306 46 H 0.7687 -3.2761 -2.2518 H 1 UNL11 0.1608 47 H 1.7780 -3.0442 0.1223 H 1 UNL11 0.1651 48 H 0.2087 -4.3850 1.8457 H 1 UNL11 0.1735 49 H -1.8096 -3.1284 -2.3817 H 1 UNL11 0.1699 50 H -3.0414 -4.0408 -0.2166 H 1 UNL11 0.1795 51 H -0.9130 -1.5376 1.5541 H 1 UNL11 0.1849 52 H -0.2006 -2.3317 3.0030 H 1 UNL11 0.1469 53 H 1.8195 -5.0782 -0.8868 H 1 UNL11 0.3308 54 H -0.5859 -5.4046 -1.1881 H 1 UNL11 0.3501 55 H -1.1295 0.2595 -2.5207 H 1 UNL11 0.1838 56 H 3.5986 -1.0719 2.5999 H 1 UNL11 0.1812 57 H -5.7324 0.0043 0.2448 H 1 UNL11 0.1823 58 H -1.4306 -0.0286 0.5802 H 1 UNL11 0.1981 59 H 2.8292 3.5403 -0.0087 H 1 UNL11 0.3326 60 H 4.9855 2.4373 -1.6867 H 1 UNL11 0.3528 61 H -2.6663 2.1077 -2.6280 H 1 UNL11 0.3438 62 H -1.2455 4.7447 -1.6227 H 1 UNL11 0.3342 63 H 7.0642 0.9815 0.3264 H 1 UNL11 0.3576 64 H 5.9766 -1.0411 2.6412 H 1 UNL11 0.3454 65 H -0.5252 1.9101 1.5672 H 1 UNL11 0.3795 66 H -6.7494 2.0603 0.7086 H 1 UNL11 0.3186 67 H -2.7523 4.1890 1.6782 H 1 UNL11 0.3380 @BOND 1 1 21 1 2 1 23 1 3 2 19 1 4 2 25 1 5 3 20 1 6 3 53 1 7 4 22 1 8 4 54 1 9 5 23 1 10 5 28 1 11 6 24 1 12 6 29 1 13 7 25 2 14 8 28 2 15 9 29 2 16 10 33 1 17 10 59 1 18 11 35 1 19 11 60 1 20 12 37 1 21 12 61 1 22 13 38 1 23 13 62 1 24 14 39 1 25 14 63 1 26 15 40 1 27 15 64 1 28 16 43 1 29 16 65 1 30 17 44 1 31 17 66 1 32 18 45 1 33 18 67 1 34 19 20 1 35 19 46 1 36 20 21 1 37 20 47 1 38 21 24 1 39 21 48 1 40 22 19 1 41 22 49 1 42 23 22 1 43 23 50 1 44 24 51 1 45 24 52 1 46 25 26 1 47 26 27 ar 48 26 32 ar 49 27 30 1 50 27 33 ar 51 28 34 1 52 29 31 1 53 30 31 ar 54 30 35 ar 55 31 36 ar 56 32 37 ar 57 32 55 1 58 33 38 ar 59 34 41 ar 60 34 42 ar 61 35 39 ar 62 36 40 ar 63 36 56 1 64 37 38 ar 65 39 40 ar 66 41 44 ar 67 41 57 1 68 42 43 ar 69 42 58 1 70 43 45 ar 71 44 45 ar