@MOLECULE (2r)-2-{3-[({4-[(3s,5s,7s)-adamantan-1-yl]benzoyl}amino)methyl]-4-propoxybenzyl}-3-phenylpropanoic acid 85 90 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9248 -1.4639 1.0678 C.2 1 UNL111111111 0.6409 2 O 3.8788 -1.8993 2.1893 O.2 1 UNL111111111 -0.5179 3 C 5.1246 -0.9460 0.3156 C.3 1 UNL111111111 -0.1621 4 O 2.8084 -1.3812 0.3045 O.3 1 UNL111111111 -0.5490 5 C 6.2815 -1.9454 0.4889 C.3 1 UNL111111111 -0.2945 6 O 1.6067 4.1543 -0.7278 O.3 1 UNL111111111 -0.3600 7 C 5.9997 -3.2073 -0.2693 C.ar 1 UNL111111111 0.0011 8 C 5.4956 0.4350 0.8918 C.3 1 UNL111111111 -0.2727 9 C 4.5050 1.4691 0.4516 C.ar 1 UNL111111111 -0.0682 10 C 3.4027 1.7731 1.2590 C.ar 1 UNL111111111 -0.0980 11 C 2.4595 2.7025 0.8447 C.ar 1 UNL111111111 -0.1275 12 C 2.6258 3.3167 -0.4124 C.ar 1 UNL111111111 0.2398 13 C 3.7283 3.0431 -1.2181 C.ar 1 UNL111111111 -0.2950 14 C 4.6667 2.1122 -0.7741 C.ar 1 UNL111111111 -0.0945 15 C 1.7177 4.9306 -1.9244 C.3 1 UNL111111111 -0.0372 16 C 0.4706 5.8177 -1.8642 C.3 1 UNL111111111 -0.2700 17 C 0.3803 6.6844 -3.1143 C.3 1 UNL111111111 -0.4371 18 C 1.2803 3.0667 1.7028 C.3 1 UNL111111111 -0.0485 19 C -3.2546 1.3391 1.9933 C.ar 1 UNL111111111 -0.0784 20 C -4.3703 0.6691 1.5049 C.ar 1 UNL111111111 -0.1933 21 C -1.9209 0.4100 0.2089 C.ar 1 UNL111111111 -0.1055 22 C -5.5058 -0.9041 -0.0900 C.3 1 UNL111111111 0.0564 23 C -5.2679 -1.6913 -1.3982 C.3 1 UNL111111111 -0.2986 24 C -6.6613 0.0978 -0.3252 C.3 1 UNL111111111 -0.2953 25 C -5.9104 -1.9115 1.0140 C.3 1 UNL111111111 -0.2928 26 C -6.5479 -2.4412 -1.8124 C.3 1 UNL111111111 -0.0768 27 C -7.9402 -0.6557 -0.7306 C.3 1 UNL111111111 -0.0780 28 C -7.1943 -2.6548 0.6040 C.3 1 UNL111111111 -0.0780 29 C -7.6868 -1.4307 -2.0355 C.3 1 UNL111111111 -0.2941 30 C -6.9462 -3.4300 -0.7025 C.3 1 UNL111111111 -0.2935 31 C -8.3319 -1.6395 0.3877 C.3 1 UNL111111111 -0.2927 32 C 6.2633 -3.2706 -1.6392 C.ar 1 UNL111111111 -0.1740 33 C 5.9913 -4.4377 -2.3487 C.ar 1 UNL111111111 -0.1405 34 C 5.4574 -5.5462 -1.6933 C.ar 1 UNL111111111 -0.1577 35 C 5.1939 -5.4833 -0.3261 C.ar 1 UNL111111111 -0.1357 36 C 5.4628 -4.3168 0.3863 C.ar 1 UNL111111111 -0.1668 37 C -2.0246 1.2022 1.3473 C.ar 1 UNL111111111 -0.1432 38 C -0.8358 1.8374 1.9756 C.2 1 UNL111111111 0.5830 39 C -4.2763 -0.1502 0.3716 C.ar 1 UNL111111111 0.0155 40 C -3.0433 -0.2613 -0.2748 C.ar 1 UNL111111111 -0.1891 41 N 0.0512 2.4844 1.1452 N.am 1 UNL111111111 -0.5884 42 O -0.6399 1.7955 3.1769 O.2 1 UNL111111111 -0.5392 43 H 4.8763 -0.8411 -0.7728 H 1 UNL111111111 0.1827 44 H 1.9826 -1.6570 0.7766 H 1 UNL111111111 0.3556 45 H 7.2308 -1.4906 0.1396 H 1 UNL111111111 0.1558 46 H 6.4409 -2.1576 1.5694 H 1 UNL111111111 0.1714 47 H 5.5578 0.3827 2.0002 H 1 UNL111111111 0.1659 48 H 6.5179 0.7133 0.5623 H 1 UNL111111111 0.1539 49 H 3.2785 1.2686 2.2202 H 1 UNL111111111 0.1688 50 H 3.8634 3.5310 -2.1761 H 1 UNL111111111 0.1584 51 H 5.5294 1.8842 -1.3995 H 1 UNL111111111 0.1488 52 H 2.6505 5.5173 -1.9027 H 1 UNL111111111 0.1271 53 H 1.7117 4.2529 -2.7944 H 1 UNL111111111 0.1274 54 H -0.4347 5.1872 -1.7569 H 1 UNL111111111 0.1544 55 H 0.4986 6.4462 -0.9512 H 1 UNL111111111 0.1538 56 H -0.5098 7.3259 -3.0850 H 1 UNL111111111 0.1491 57 H 1.2505 7.3432 -3.2167 H 1 UNL111111111 0.1446 58 H 0.3113 6.0789 -4.0255 H 1 UNL111111111 0.1451 59 H 1.4185 2.7160 2.7574 H 1 UNL111111111 0.1800 60 H 1.1685 4.1782 1.7548 H 1 UNL111111111 0.1497 61 H -3.3281 1.9531 2.8931 H 1 UNL111111111 0.1656 62 H -5.3217 0.7732 2.0247 H 1 UNL111111111 0.1558 63 H -0.9629 0.2925 -0.2970 H 1 UNL111111111 0.1538 64 H -4.9608 -1.0043 -2.2058 H 1 UNL111111111 0.1378 65 H -4.4454 -2.4165 -1.2610 H 1 UNL111111111 0.1397 66 H -6.8540 0.6900 0.5864 H 1 UNL111111111 0.1385 67 H -6.3760 0.8217 -1.1083 H 1 UNL111111111 0.1394 68 H -5.0895 -2.6307 1.1841 H 1 UNL111111111 0.1427 69 H -6.0666 -1.3912 1.9747 H 1 UNL111111111 0.1402 70 H -6.3561 -2.9993 -2.7561 H 1 UNL111111111 0.1209 71 H -8.7638 0.0762 -0.8868 H 1 UNL111111111 0.1214 72 H -7.4804 -3.3669 1.4101 H 1 UNL111111111 0.1230 73 H -7.4259 -0.7334 -2.8502 H 1 UNL111111111 0.1339 74 H -8.6047 -1.9522 -2.3564 H 1 UNL111111111 0.1327 75 H -7.8533 -3.9873 -0.9942 H 1 UNL111111111 0.1326 76 H -6.1533 -4.1835 -0.5572 H 1 UNL111111111 0.1352 77 H -8.5385 -1.0923 1.3235 H 1 UNL111111111 0.1344 78 H -9.2662 -2.1642 0.1236 H 1 UNL111111111 0.1324 79 H 6.6783 -2.4075 -2.1543 H 1 UNL111111111 0.1488 80 H 6.1951 -4.4840 -3.4163 H 1 UNL111111111 0.1459 81 H 5.2456 -6.4575 -2.2478 H 1 UNL111111111 0.1483 82 H 4.7746 -6.3464 0.1874 H 1 UNL111111111 0.1508 83 H 5.2445 -4.2665 1.4536 H 1 UNL111111111 0.1658 84 H -2.9332 -0.8823 -1.1614 H 1 UNL111111111 0.1568 85 H -0.0769 2.5817 0.1550 H 1 UNL111111111 0.3186 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 3 8 1 6 3 43 1 7 4 44 1 8 5 7 1 9 5 45 1 10 5 46 1 11 6 12 1 12 6 15 1 13 7 32 ar 14 7 36 ar 15 8 9 1 16 8 47 1 17 8 48 1 18 9 10 ar 19 9 14 ar 20 10 11 ar 21 10 49 1 22 11 12 ar 23 11 18 1 24 12 13 ar 25 13 14 ar 26 13 50 1 27 14 51 1 28 15 16 1 29 15 52 1 30 15 53 1 31 16 17 1 32 16 54 1 33 16 55 1 34 17 56 1 35 17 57 1 36 17 58 1 37 18 41 1 38 18 59 1 39 18 60 1 40 19 20 ar 41 19 37 ar 42 19 61 1 43 20 39 ar 44 20 62 1 45 21 37 ar 46 21 40 ar 47 21 63 1 48 22 23 1 49 22 24 1 50 22 25 1 51 22 39 1 52 23 26 1 53 23 64 1 54 23 65 1 55 24 27 1 56 24 66 1 57 24 67 1 58 25 28 1 59 25 68 1 60 25 69 1 61 26 29 1 62 26 30 1 63 26 70 1 64 27 29 1 65 27 31 1 66 27 71 1 67 28 30 1 68 28 31 1 69 28 72 1 70 29 73 1 71 29 74 1 72 30 75 1 73 30 76 1 74 31 77 1 75 31 78 1 76 32 33 ar 77 32 79 1 78 33 34 ar 79 33 80 1 80 34 35 ar 81 34 81 1 82 35 36 ar 83 35 82 1 84 36 83 1 85 37 38 1 86 38 41 am 87 38 42 2 88 39 40 ar 89 40 84 1 90 41 85 1