@MOLECULE n-{[2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethoxy]acetyl}-l-alanyl-d-glutamic acid 55 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3559 -0.2337 -0.6365 O.3 1 UNL1111111111 -0.3540 2 O -2.7853 2.3237 -1.9556 O.2 1 UNL1111111111 -0.4194 3 O -2.1066 1.8794 2.5626 O.2 1 UNL1111111111 -0.4433 4 O 0.2741 -1.0473 -1.3138 O.2 1 UNL1111111111 -0.5098 5 O 3.5148 0.2158 1.9801 O.3 1 UNL1111111111 -0.5587 6 OXT 2.8014 -1.7541 2.7359 O.2 1 UNL1111111111 -0.4965 7 O -3.4736 -3.1979 0.7127 O.2 1 UNL1111111111 -0.5463 8 OE1 5.6539 1.1039 -0.8589 O.3 1 UNL1111111111 -0.5652 9 OE2 3.8202 0.5428 -1.9852 O.2 1 UNL1111111111 -0.4982 10 N -2.7835 2.0399 0.3506 N.am 1 UNL1111111111 -0.5794 11 N 1.2446 -2.0320 0.4749 N.am 1 UNL1111111111 -0.6128 12 N -2.1523 -2.1568 -0.7849 N.am 1 UNL1111111111 -0.5845 13 CA 2.4280 -1.1779 0.3905 C.3 1 UNL1111111111 0.0313 14 CB 3.5411 -1.8639 -0.4295 C.3 1 UNL1111111111 -0.2874 15 C -4.2019 1.7758 0.5257 C.3 1 UNL1111111111 -0.0561 16 CA -0.9676 -2.8443 -0.2673 C.3 1 UNL1111111111 0.0408 17 C -0.7236 2.4235 -0.6425 C.ar 1 UNL1111111111 -0.1202 18 C -0.5156 2.3089 0.7518 C.ar 1 UNL1111111111 -0.1278 19 C -2.1801 2.2536 -0.9246 C.2 1 UNL1111111111 0.5899 20 C -1.8312 2.0429 1.4057 C.2 1 UNL1111111111 0.5891 21 C 0.2217 -1.8831 -0.4378 C.2 1 UNL1111111111 0.5484 22 C -4.4585 0.2689 0.6950 C.3 1 UNL1111111111 -0.0810 23 CG 4.8338 -1.0528 -0.4408 C.3 1 UNL1111111111 -0.3475 24 CB -0.6758 -4.1301 -1.0473 C.3 1 UNL1111111111 -0.4656 25 C 2.9048 -0.9824 1.8205 C.2 1 UNL1111111111 0.6050 26 C 0.3198 2.6552 -1.5058 C.ar 1 UNL1111111111 -0.0662 27 C 0.7374 2.4453 1.2966 C.ar 1 UNL1111111111 -0.0864 28 C -4.5654 -1.6192 -0.7344 C.3 1 UNL1111111111 -0.1338 29 C -3.3689 -2.3883 -0.1873 C.2 0 ACE0 0.5458 30 C 1.6082 2.7830 -0.9471 C.ar 1 UNL1 -0.1174 31 C 1.8139 2.6887 0.4223 C.ar 1 UNL1 -0.1423 32 CD 4.6601 0.2343 -1.1833 C.2 1 UNL1 0.6463 33 HA 2.1579 -0.1864 -0.0906 H 1 UNL1 0.2181 34 HB1 3.7325 -2.8841 -0.0407 H 1 UNL1 0.1604 35 HB2 3.1642 -2.0028 -1.4708 H 1 UNL1 0.1873 36 H -4.5794 2.3315 1.4166 H 1 UNL1 0.1579 37 H -4.7473 2.1559 -0.3770 H 1 UNL1 0.1778 38 HA -1.1333 -3.0937 0.8216 H 1 UNL1 0.1836 39 H 1.2364 -2.7290 1.2092 H 1 UNL1 0.3338 40 H -5.4661 0.0733 1.0975 H 1 UNL1 0.1288 41 H -3.7023 -0.2144 1.3419 H 1 UNL1 0.1466 42 HG1 5.2023 -0.8524 0.5910 H 1 UNL1 0.1916 43 HG2 5.6556 -1.6365 -0.9176 H 1 UNL1 0.1855 44 H -2.0033 -1.4381 -1.4845 H 1 UNL1 0.3436 45 HB1 -0.5711 -3.9418 -2.1269 H 1 UNL1 0.1647 46 HB2 0.2351 -4.6227 -0.7029 H 1 UNL1 0.1494 47 HB3 -1.5040 -4.8477 -0.9327 H 1 UNL1 0.1730 48 H 0.1612 2.7246 -2.5819 H 1 UNL1 0.1756 49 H 0.8963 2.3735 2.3703 H 1 UNL1 0.1685 50 H -4.6930 -1.7773 -1.8243 H 1 UNL1 0.1670 51 H -5.4914 -1.9349 -0.2164 H 1 UNL1 0.1564 52 H 2.4500 2.9494 -1.6194 H 1 UNL1 0.1599 53 H 2.8169 2.7923 0.8356 H 1 UNL1 0.1570 54 H 3.8359 0.3792 2.9057 H 1 UNL1 0.3624 55 HE1 5.5812 1.9749 -1.3153 H 1 UNL1 0.3544 @BOND 1 1 22 1 2 1 28 1 3 2 19 2 4 3 20 2 5 4 21 2 6 5 25 1 7 5 54 1 8 6 25 2 9 7 29 2 10 8 32 1 11 8 55 1 12 9 32 2 13 10 15 1 14 10 19 am 15 10 20 am 16 11 13 1 17 11 21 am 18 11 39 1 19 12 16 1 20 12 29 am 21 12 44 1 22 13 14 1 23 13 25 1 24 13 33 1 25 14 23 1 26 14 34 1 27 14 35 1 28 15 22 1 29 15 36 1 30 15 37 1 31 16 21 1 32 16 24 1 33 16 38 1 34 17 18 ar 35 17 19 1 36 17 26 ar 37 18 20 1 38 18 27 ar 39 22 40 1 40 22 41 1 41 23 32 1 42 23 42 1 43 23 43 1 44 24 45 1 45 24 46 1 46 24 47 1 47 26 30 ar 48 26 48 1 49 27 31 ar 50 27 49 1 51 28 29 1 52 28 50 1 53 28 51 1 54 30 31 ar 55 30 52 1 56 31 53 1