@MOLECULE {4-[(2s)-2-acetamido-3-{[(3s)-1-(4-biphenylylmethyl)-2-oxo-3-azepanyl]amino}-3-oxopropyl]-2-carboxyphenyl}malonic acid 81 84 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3680 1.0012 -0.1754 C.ar 1 UNL1111111111 0.0072 2 C 1.4495 1.8244 0.1446 C.ar 1 UNL1111111111 -0.1019 3 C 2.7208 1.5232 -0.3295 C.ar 1 UNL1111111111 -0.1486 4 C 2.9332 0.3996 -1.1342 C.ar 1 UNL1111111111 0.0405 5 C 1.8428 -0.4055 -1.4804 C.ar 1 UNL1111111111 -0.1305 6 C 0.5666 -0.1063 -0.9982 C.ar 1 UNL1111111111 -0.1087 7 C -0.9860 1.2702 0.3930 C.3 1 UNL1111111111 -0.3276 8 C -1.6970 2.4047 -0.3628 C.3 1 UNL1111111111 0.0356 9 C -3.2252 2.2001 -0.2097 C.2 1 UNL1111111111 0.5267 10 N -3.7242 1.0916 -0.8704 N.am 1 UNL1111111111 -0.6165 11 O -3.9370 2.9546 0.4098 O.2 1 UNL1111111111 -0.4927 12 N -1.3731 3.7681 0.0556 N.am 1 UNL1111111111 -0.5974 13 C -0.9430 4.1413 1.3253 C.2 1 UNL1111111111 0.6378 14 O -0.5305 3.3534 2.1480 O.2 1 UNL1111111111 -0.5404 15 C -0.9461 5.6278 1.5675 C.3 1 UNL1111111111 -0.5398 16 C -5.0818 0.6174 -0.6135 C.3 1 UNL1111111111 0.0196 17 C -4.9920 -0.6758 0.2255 C.2 1 UNL1111111111 0.5424 18 N -4.4111 -1.8304 -0.2615 N.am 1 UNL1111111111 -0.5034 19 O -5.4318 -0.6688 1.3590 O.2 1 UNL1111111111 -0.5266 20 C -3.9054 -1.9987 -1.6257 C.3 1 UNL1111111111 -0.0498 21 C -5.0247 -1.8029 -2.6619 C.3 1 UNL1111111111 -0.3000 22 C -3.9482 -2.8199 0.7277 C.3 1 UNL1111111111 -0.0824 23 C -2.5414 -2.4918 1.1603 C.ar 1 UNL1111111111 -0.0505 24 C -5.2433 -0.3321 -3.0178 C.3 1 UNL1111111111 -0.2628 25 C -5.9161 0.4547 -1.8909 C.3 1 UNL1111111111 -0.2934 26 C -1.4515 -3.0294 0.4759 C.ar 1 UNL1111111111 -0.1640 27 C -0.1564 -2.7016 0.8643 C.ar 1 UNL1111111111 -0.1472 28 C 0.0580 -1.8456 1.9495 C.ar 1 UNL1111111111 -0.0118 29 C -1.0378 -1.3049 2.6294 C.ar 1 UNL1111111111 -0.1511 30 C -2.3330 -1.6227 2.2316 C.ar 1 UNL1111111111 -0.1432 31 C 1.4275 -1.5227 2.3647 C.ar 1 UNL1111111111 -0.0182 32 C 1.7858 -0.2048 2.6630 C.ar 1 UNL1111111111 -0.1440 33 C 3.0930 0.0960 3.0356 C.ar 1 UNL1111111111 -0.1391 34 C 4.0461 -0.9169 3.1262 C.ar 1 UNL1111111111 -0.1475 35 C 3.6887 -2.2349 2.8461 C.ar 1 UNL1111111111 -0.1761 36 C 2.3850 -2.5373 2.4618 C.ar 1 UNL1111111111 -0.1437 37 C 1.9934 -1.5824 -2.3504 C.2 1 UNL1111111111 0.6539 38 O 1.0828 -2.5463 -2.0391 O.3 1 UNL1111111111 -0.5567 39 O 2.7640 -1.7639 -3.2596 O.2 1 UNL1111111111 -0.5148 40 C 4.3407 0.0636 -1.5371 C.3 1 UNL1111111111 -0.2922 41 C 5.0657 -0.3793 -0.2852 C.2 1 UNL1111111111 0.6545 42 O 4.8106 -1.6883 -0.0669 O.3 1 UNL1111111111 -0.5390 43 O 5.7386 0.2797 0.4580 O.2 1 UNL1111111111 -0.4812 44 C 5.0443 1.2403 -2.1676 C.2 1 UNL1111111111 0.6540 45 O 6.2257 0.8209 -2.6830 O.3 1 UNL1111111111 -0.5455 46 O 4.6793 2.3783 -2.2672 O.2 1 UNL1111111111 -0.4765 47 H 1.2968 2.6972 0.7863 H 1 UNL1111111111 0.1819 48 H 3.5631 2.1688 -0.0632 H 1 UNL1111111111 0.1815 49 H -0.2705 -0.7621 -1.2461 H 1 UNL1111111111 0.1674 50 H -0.9132 1.4998 1.4871 H 1 UNL1111111111 0.2224 51 H -1.6031 0.3442 0.3884 H 1 UNL1111111111 0.1673 52 H -1.4278 2.3364 -1.4576 H 1 UNL1111111111 0.1602 53 H -3.1212 0.4724 -1.3903 H 1 UNL1111111111 0.3108 54 H -1.8273 4.4770 -0.5135 H 1 UNL1111111111 0.3090 55 H -0.4301 5.8549 2.5153 H 1 UNL1111111111 0.1889 56 H -0.4368 6.1890 0.7751 H 1 UNL1111111111 0.1728 57 H -1.9712 6.0145 1.6614 H 1 UNL1111111111 0.1807 58 H -5.6075 1.3784 0.0513 H 1 UNL1111111111 0.2056 59 H -3.4914 -3.0305 -1.7291 H 1 UNL1111111111 0.1423 60 H -3.0485 -1.3186 -1.8270 H 1 UNL1111111111 0.1215 61 H -5.9669 -2.2496 -2.2837 H 1 UNL1111111111 0.1621 62 H -4.7753 -2.3736 -3.5772 H 1 UNL1111111111 0.1414 63 H -4.0213 -3.8418 0.2955 H 1 UNL1111111111 0.1422 64 H -4.6481 -2.8135 1.6041 H 1 UNL1111111111 0.1848 65 H -5.8808 -0.2689 -3.9248 H 1 UNL1111111111 0.1406 66 H -4.2893 0.1457 -3.3100 H 1 UNL1111111111 0.1403 67 H -6.8821 -0.0220 -1.6226 H 1 UNL1111111111 0.1569 68 H -6.1781 1.4672 -2.2670 H 1 UNL1111111111 0.1559 69 H -1.6064 -3.7075 -0.3592 H 1 UNL1111111111 0.1441 70 H 0.6942 -3.1043 0.3127 H 1 UNL1111111111 0.1648 71 H -0.8776 -0.6390 3.4780 H 1 UNL1111111111 0.1661 72 H -3.1899 -1.1895 2.7547 H 1 UNL1111111111 0.1773 73 H 1.0433 0.5927 2.5959 H 1 UNL1111111111 0.1671 74 H 3.3706 1.1258 3.2570 H 1 UNL1111111111 0.1563 75 H 5.0660 -0.6754 3.4201 H 1 UNL1111111111 0.1529 76 H 4.4214 -3.0327 2.9450 H 1 UNL1111111111 0.1453 77 H 2.1065 -3.5674 2.2455 H 1 UNL1111111111 0.1535 78 H 1.1738 -3.3559 -2.6012 H 1 UNL1111111111 0.3545 79 H 4.3712 -0.7875 -2.2941 H 1 UNL1111111111 0.2520 80 H 5.1362 -2.0137 0.8154 H 1 UNL1111111111 0.3625 81 H 6.7565 1.5458 -3.1006 H 1 UNL1111111111 0.3597 @BOND 1 1 2 ar 2 1 6 ar 3 1 7 1 4 2 3 ar 5 2 47 1 6 3 4 ar 7 3 48 1 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 37 1 12 6 49 1 13 7 8 1 14 7 50 1 15 7 51 1 16 8 9 1 17 8 12 1 18 8 52 1 19 9 10 am 20 9 11 2 21 10 16 1 22 10 53 1 23 12 13 am 24 12 54 1 25 13 14 2 26 13 15 1 27 15 55 1 28 15 56 1 29 15 57 1 30 16 17 1 31 16 25 1 32 16 58 1 33 17 18 am 34 17 19 2 35 18 20 1 36 18 22 1 37 20 21 1 38 20 59 1 39 20 60 1 40 21 24 1 41 21 61 1 42 21 62 1 43 22 23 1 44 22 63 1 45 22 64 1 46 23 26 ar 47 23 30 ar 48 24 25 1 49 24 65 1 50 24 66 1 51 25 67 1 52 25 68 1 53 26 27 ar 54 26 69 1 55 27 28 ar 56 27 70 1 57 28 29 ar 58 28 31 1 59 29 30 ar 60 29 71 1 61 30 72 1 62 31 32 ar 63 31 36 ar 64 32 33 ar 65 32 73 1 66 33 34 ar 67 33 74 1 68 34 35 ar 69 34 75 1 70 35 36 ar 71 35 76 1 72 36 77 1 73 37 38 1 74 37 39 2 75 38 78 1 76 40 41 1 77 40 44 1 78 40 79 1 79 41 42 1 80 41 43 2 81 42 80 1 82 44 45 1 83 44 46 2 84 45 81 1