@MOLECULE 1-adamantyl 4-((2,5-dihydroxybenzyl)amino)benzoate 56 60 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9257 -0.1192 0.2753 O.3 1 UNL1111111111 -0.4777 2 O 2.8197 0.9347 -1.7118 O.2 1 UNL1111111111 -0.5532 3 O -5.4861 -2.3545 -0.6050 O.3 1 UNL1111111111 -0.4682 4 O -8.2995 1.9855 1.1190 O.3 1 UNL1111111111 -0.4638 5 N -3.3672 0.3461 -0.4298 N.pl3 1 UNL1111111111 -0.5196 6 C 4.3646 -0.0991 0.2606 C.3 1 UNL1111111111 0.3353 7 C 6.4073 1.3166 0.3071 C.3 1 UNL1111111111 -0.0761 8 C 6.2932 -0.8009 1.6663 C.3 1 UNL1111111111 -0.0786 9 C 6.4302 -0.9243 -0.8478 C.3 1 UNL1111111111 -0.0756 10 C 4.8715 1.3503 0.2297 C.3 1 UNL1111111111 -0.3482 11 C 4.7531 -0.7763 1.5882 C.3 1 UNL1111111111 -0.3240 12 C 4.8936 -0.9157 -0.9253 C.3 1 UNL1111111111 -0.3479 13 C 6.8404 0.6380 1.6203 C.3 1 UNL1111111111 -0.2978 14 C 6.9474 0.5273 -0.9023 C.3 1 UNL1111111111 -0.2958 15 C 6.8682 -1.5868 0.4726 C.3 1 UNL1111111111 -0.2979 16 C 2.2573 0.4351 -0.7629 C.2 1 UNL1111111111 0.6467 17 C 0.8037 0.3504 -0.6104 C.ar 1 UNL1111111111 -0.2603 18 C 0.0372 0.8621 -1.6689 C.ar 1 UNL1111111111 0.0162 19 C 0.1719 -0.2181 0.4962 C.ar 1 UNL1111111111 0.0223 20 C -1.3419 0.8145 -1.6231 C.ar 1 UNL1111111111 -0.3393 21 C -1.2135 -0.2693 0.5652 C.ar 1 UNL1111111111 -0.3440 22 C -1.9886 0.2606 -0.4896 C.ar 1 UNL1111111111 0.3131 23 C -4.1006 -0.3559 0.6368 C.3 1 UNL1111111111 -0.0698 24 C -5.5797 -0.2601 0.4092 C.ar 1 UNL1111111111 -0.0777 25 C -6.2718 -1.3153 -0.2088 C.ar 1 UNL1111111111 0.2130 26 C -6.2941 0.8504 0.8389 C.ar 1 UNL1111111111 -0.1719 27 C -7.6824 0.8678 0.6530 C.ar 1 UNL1111111111 0.2228 28 C -7.6513 -1.2925 -0.3945 C.ar 1 UNL1111111111 -0.2308 29 C -8.3716 -0.1811 0.0448 C.ar 1 UNL1111111111 -0.2287 30 H 6.8066 2.3546 0.2770 H 1 UNL1111111111 0.1253 31 H 6.6040 -1.2882 2.6163 H 1 UNL1111111111 0.1226 32 H 6.8430 -1.4961 -1.7084 H 1 UNL1111111111 0.1252 33 H 4.4408 1.9268 1.0634 H 1 UNL1111111111 0.1461 34 H 4.5489 1.8619 -0.6988 H 1 UNL1111111111 0.1760 35 H 4.3400 -1.7987 1.6363 H 1 UNL1111111111 0.1484 36 H 4.3237 -0.2301 2.4438 H 1 UNL1111111111 0.1483 37 H 4.5569 -0.4796 -1.8846 H 1 UNL1111111111 0.1738 38 H 4.4879 -1.9430 -0.9029 H 1 UNL1111111111 0.1464 39 H 7.9421 0.6294 1.6941 H 1 UNL1111111111 0.1347 40 H 6.4758 1.2140 2.4868 H 1 UNL1111111111 0.1350 41 H 6.6161 1.0084 -1.8417 H 1 UNL1111111111 0.1440 42 H 8.0501 0.5433 -0.9111 H 1 UNL1111111111 0.1327 43 H 7.9715 -1.6163 0.5347 H 1 UNL1111111111 0.1348 44 H 6.5317 -2.6355 0.5033 H 1 UNL1111111111 0.1344 45 H 0.5486 1.2938 -2.5379 H 1 UNL1111111111 0.1711 46 H 0.7772 -0.6274 1.3098 H 1 UNL1111111111 0.1621 47 H -1.9297 1.2049 -2.4462 H 1 UNL1111111111 0.1610 48 H -1.6893 -0.7120 1.4323 H 1 UNL1111111111 0.1604 49 H -3.8853 0.5239 -1.2728 H 1 UNL1111111111 0.3087 50 H -3.8263 0.1142 1.6137 H 1 UNL1111111111 0.1577 51 H -3.7855 -1.4292 0.6962 H 1 UNL1111111111 0.1621 52 H -5.7972 1.6988 1.3130 H 1 UNL1111111111 0.1880 53 H -8.1638 -2.1211 -0.8717 H 1 UNL1111111111 0.1630 54 H -9.4498 -0.1399 -0.0866 H 1 UNL1111111111 0.1625 55 H -6.0133 -3.0908 -0.9932 H 1 UNL1111111111 0.3280 56 H -9.2788 1.9455 1.0001 H 1 UNL1111111111 0.3250 @BOND 1 1 6 1 2 1 16 1 3 2 16 2 4 3 25 1 5 3 55 1 6 4 27 1 7 4 56 1 8 5 22 1 9 5 23 1 10 5 49 1 11 6 10 1 12 6 11 1 13 6 12 1 14 7 10 1 15 7 13 1 16 7 14 1 17 7 30 1 18 8 11 1 19 8 13 1 20 8 15 1 21 8 31 1 22 9 12 1 23 9 14 1 24 9 15 1 25 9 32 1 26 10 33 1 27 10 34 1 28 11 35 1 29 11 36 1 30 12 37 1 31 12 38 1 32 13 39 1 33 13 40 1 34 14 41 1 35 14 42 1 36 15 43 1 37 15 44 1 38 16 17 1 39 17 18 ar 40 17 19 ar 41 18 20 ar 42 18 45 1 43 19 21 ar 44 19 46 1 45 20 22 ar 46 20 47 1 47 21 22 ar 48 21 48 1 49 23 24 1 50 23 50 1 51 23 51 1 52 24 25 ar 53 24 26 ar 54 25 28 ar 55 26 27 ar 56 26 52 1 57 27 29 ar 58 28 29 ar 59 28 53 1 60 29 54 1