@MOLECULE (2s)-2-{3-[({4-[(3s,5s,7s)-adamantan-1-yl]benzoyl}amino)methyl]-4-propoxybenzyl}butanoic acid 78 82 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7667 3.0766 2.2859 O.3 1 UNL111111111 -0.5645 2 O 5.7491 2.1213 2.6022 O.2 1 UNL111111111 -0.5236 3 C 4.9306 2.5434 1.8281 C.2 1 UNL111111111 0.6362 4 C 4.9762 2.6062 0.3240 C.3 1 UNL111111111 -0.1650 5 C 5.5850 3.9602 -0.0804 C.3 1 UNL111111111 -0.2534 6 C 5.3076 4.2723 -1.5496 C.3 1 UNL111111111 -0.4326 7 C 5.8057 1.4188 -0.1966 C.3 1 UNL111111111 -0.2762 8 C 4.9980 0.1613 -0.1150 C.ar 1 UNL111111111 -0.0755 9 C 4.1496 -0.1830 -1.1725 C.ar 1 UNL111111111 -0.1025 10 C 3.3547 -1.3174 -1.0967 C.ar 1 UNL111111111 -0.1371 11 C 3.4095 -2.1043 0.0698 C.ar 1 UNL111111111 0.2404 12 C 4.2626 -1.7852 1.1234 C.ar 1 UNL111111111 -0.2930 13 C 5.0579 -0.6446 1.0199 C.ar 1 UNL111111111 -0.0917 14 O 2.5464 -3.1530 0.0444 O.3 1 UNL111111111 -0.3683 15 C 2.5857 -4.0730 1.1395 C.3 1 UNL111111111 -0.0346 16 C 1.5787 -5.1481 0.7224 C.3 1 UNL111111111 -0.2720 17 C 1.5461 -6.2625 1.7626 C.3 1 UNL111111111 -0.4363 18 C 2.4202 -1.6878 -2.2146 C.3 1 UNL111111111 -0.0525 19 N 1.0306 -1.4447 -1.8089 N.am 1 UNL111111111 -0.5850 20 C 0.3834 -0.2960 -2.2219 C.2 1 UNL111111111 0.5822 21 O 0.8651 0.4343 -3.0642 O.2 1 UNL111111111 -0.5269 22 C -0.9559 -0.0804 -1.6106 C.ar 1 UNL111111111 -0.1398 23 C -2.0918 -0.2007 -2.4091 C.ar 1 UNL111111111 -0.0897 24 C -3.3475 -0.0034 -1.8469 C.ar 1 UNL111111111 -0.1870 25 C -3.4845 0.3232 -0.4906 C.ar 1 UNL111111111 0.0103 26 C -2.3346 0.4629 0.2886 C.ar 1 UNL111111111 -0.1818 27 C -1.0720 0.2613 -0.2671 C.ar 1 UNL111111111 -0.1085 28 C -4.8768 0.5006 0.0751 C.3 1 UNL111111111 0.0573 29 C -4.8746 0.8655 1.5763 C.3 1 UNL111111111 -0.2982 30 C -6.3182 1.0198 2.0909 C.3 1 UNL111111111 -0.0768 31 C -7.0782 -0.3046 1.8985 C.3 1 UNL111111111 -0.2940 32 C -7.0960 -0.6671 0.4029 C.3 1 UNL111111111 -0.0784 33 C -5.6516 -0.8283 -0.1012 C.3 1 UNL111111111 -0.2957 34 C -5.5968 1.6310 -0.6982 C.3 1 UNL111111111 -0.2938 35 C -7.0416 1.7785 -0.1902 C.3 1 UNL111111111 -0.0780 36 C -7.7954 0.4508 -0.3924 C.3 1 UNL111111111 -0.2926 37 C -7.0259 2.1384 1.3058 C.3 1 UNL111111111 -0.2933 38 H 3.6813 3.0615 3.2688 H 1 UNL111111111 0.3510 39 H 3.9301 2.5382 -0.0815 H 1 UNL111111111 0.1899 40 H 5.1599 4.7667 0.5526 H 1 UNL111111111 0.1482 41 H 6.6744 3.9644 0.1165 H 1 UNL111111111 0.1448 42 H 5.7249 5.2455 -1.8326 H 1 UNL111111111 0.1422 43 H 5.7455 3.5225 -2.2182 H 1 UNL111111111 0.1456 44 H 4.2302 4.3074 -1.7575 H 1 UNL111111111 0.1537 45 H 6.1256 1.6136 -1.2411 H 1 UNL111111111 0.1591 46 H 6.7508 1.3271 0.3808 H 1 UNL111111111 0.1663 47 H 4.1007 0.4524 -2.0591 H 1 UNL111111111 0.1653 48 H 4.3162 -2.3962 2.0171 H 1 UNL111111111 0.1614 49 H 5.7227 -0.3740 1.8440 H 1 UNL111111111 0.1676 50 H 3.6067 -4.4767 1.2450 H 1 UNL111111111 0.1288 51 H 2.2836 -3.5491 2.0619 H 1 UNL111111111 0.1287 52 H 0.5741 -4.6994 0.5955 H 1 UNL111111111 0.1508 53 H 1.8504 -5.5496 -0.2745 H 1 UNL111111111 0.1538 54 H 0.8436 -7.0533 1.4717 H 1 UNL111111111 0.1478 55 H 2.5289 -6.7329 1.8852 H 1 UNL111111111 0.1455 56 H 1.2291 -5.8928 2.7448 H 1 UNL111111111 0.1454 57 H 2.6463 -1.1112 -3.1456 H 1 UNL111111111 0.1739 58 H 2.5285 -2.7690 -2.4742 H 1 UNL111111111 0.1514 59 H 0.7101 -1.9856 -1.0207 H 1 UNL111111111 0.3173 60 H -1.9917 -0.4445 -3.4670 H 1 UNL111111111 0.1602 61 H -4.2323 -0.1049 -2.4739 H 1 UNL111111111 0.1549 62 H -2.4024 0.7309 1.3411 H 1 UNL111111111 0.1573 63 H -0.1811 0.3780 0.3500 H 1 UNL111111111 0.1571 64 H -4.3552 0.0836 2.1583 H 1 UNL111111111 0.1377 65 H -4.3216 1.8084 1.7374 H 1 UNL111111111 0.1403 66 H -6.2960 1.2814 3.1721 H 1 UNL111111111 0.1211 67 H -6.5986 -1.1097 2.4816 H 1 UNL111111111 0.1338 68 H -8.1086 -0.2148 2.2830 H 1 UNL111111111 0.1329 69 H -7.6452 -1.6241 0.2591 H 1 UNL111111111 0.1215 70 H -5.6574 -1.1376 -1.1607 H 1 UNL111111111 0.1384 71 H -5.1391 -1.6351 0.4515 H 1 UNL111111111 0.1395 72 H -5.0455 2.5799 -0.5727 H 1 UNL111111111 0.1428 73 H -5.6015 1.4204 -1.7818 H 1 UNL111111111 0.1388 74 H -7.5520 2.5853 -0.7619 H 1 UNL111111111 0.1226 75 H -7.8312 0.1918 -1.4647 H 1 UNL111111111 0.1341 76 H -8.8435 0.5537 -0.0636 H 1 UNL111111111 0.1325 77 H -8.0558 2.2742 1.6777 H 1 UNL111111111 0.1326 78 H -6.5103 3.1018 1.4625 H 1 UNL111111111 0.1354 @BOND 1 1 3 1 2 1 38 1 3 2 3 2 4 3 4 1 5 4 5 1 6 4 7 1 7 4 39 1 8 5 6 1 9 5 40 1 10 5 41 1 11 6 42 1 12 6 43 1 13 6 44 1 14 7 8 1 15 7 45 1 16 7 46 1 17 8 9 ar 18 8 13 ar 19 9 10 ar 20 9 47 1 21 10 11 ar 22 10 18 1 23 11 12 ar 24 11 14 1 25 12 13 ar 26 12 48 1 27 13 49 1 28 14 15 1 29 15 16 1 30 15 50 1 31 15 51 1 32 16 17 1 33 16 52 1 34 16 53 1 35 17 54 1 36 17 55 1 37 17 56 1 38 18 19 1 39 18 57 1 40 18 58 1 41 19 20 am 42 19 59 1 43 20 21 2 44 20 22 1 45 22 23 ar 46 22 27 ar 47 23 24 ar 48 23 60 1 49 24 25 ar 50 24 61 1 51 25 26 ar 52 25 28 1 53 26 27 ar 54 26 62 1 55 27 63 1 56 28 29 1 57 28 33 1 58 28 34 1 59 29 30 1 60 29 64 1 61 29 65 1 62 30 31 1 63 30 37 1 64 30 66 1 65 31 32 1 66 31 67 1 67 31 68 1 68 32 33 1 69 32 36 1 70 32 69 1 71 33 70 1 72 33 71 1 73 34 35 1 74 34 72 1 75 34 73 1 76 35 36 1 77 35 37 1 78 35 74 1 79 36 75 1 80 36 76 1 81 37 77 1 82 37 78 1