@MOLECULE l-prolyl-l-isoleucine 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1544 -0.5542 1.6740 O.2 1 PRO1111111111 -0.5357 2 O 1.3371 2.1417 -0.6546 O.3 2 ILE2222222222 -0.5727 3 OXT 2.4629 2.2226 1.2660 O.2 2 ILE2222222222 -0.4900 4 N -3.4356 -1.1710 0.2479 N.3 1 PRO1111111111 -0.5276 5 N 0.1277 -0.1100 -0.1361 N.am 2 ILE2222222222 -0.5915 6 CA -2.2609 -0.6332 -0.4756 C.3 1 PRO1111111111 -0.0279 7 CB -2.6613 0.7089 -1.1299 C.3 1 PRO1111111111 -0.2885 8 CG -4.1881 0.7919 -0.9769 C.3 1 PRO1111111111 -0.2758 9 CD -4.5302 -0.1671 0.1792 C.3 1 PRO1111111111 -0.1038 10 CB 2.5079 -0.7761 0.2951 C.3 2 ILE2222222222 -0.0987 11 CA 1.3131 0.1506 0.6673 C.3 2 ILE2222222222 0.0064 12 C -1.0719 -0.4276 0.4693 C.2 1 PRO1111111111 0.5400 13 CG1 2.8126 -0.7408 -1.2127 C.3 2 ILE2222222222 -0.2702 14 CG2 2.2000 -2.1989 0.7627 C.3 2 ILE2222222222 -0.4450 15 C 1.7746 1.5943 0.5096 C.2 2 ILE2222222222 0.6020 16 CD1 4.2514 -1.1708 -1.4961 C.3 2 ILE2222222222 -0.4380 17 HA -1.9949 -1.3988 -1.2509 H 1 PRO1111111111 0.1641 18 HB1 -2.3567 0.7507 -2.1869 H 1 PRO1111111111 0.1439 19 HB2 -2.1736 1.5656 -0.6312 H 1 PRO1111111111 0.1519 20 HG1 -4.5254 1.8186 -0.7701 H 1 PRO1111111111 0.1409 21 HG2 -4.6924 0.4758 -1.9065 H 1 PRO1111111111 0.1452 22 HD1 -4.6585 0.3847 1.1310 H 1 PRO1111111111 0.1215 23 HD2 -5.4713 -0.7237 -0.0133 H 1 PRO1111111111 0.1451 24 HB 3.4041 -0.4008 0.8542 H 2 ILE2222222222 0.1545 25 HA 1.0622 -0.0070 1.7647 H 2 ILE2222222222 0.2112 26 H -3.1986 -1.4044 1.2155 H 1 PRO1111111111 0.2808 27 H 0.2052 0.0523 -1.1282 H 2 ILE2222222222 0.3232 28 HG11 2.1101 -1.3982 -1.7594 H 2 ILE2222222222 0.1414 29 HG12 2.6504 0.2785 -1.6168 H 2 ILE2222222222 0.1433 30 HG21 1.2775 -2.5840 0.3107 H 2 ILE2222222222 0.1557 31 HG22 3.0086 -2.8885 0.4959 H 2 ILE2222222222 0.1476 32 HG23 2.0723 -2.2498 1.8512 H 2 ILE2222222222 0.1527 33 HD11 4.4504 -2.1838 -1.1278 H 2 ILE2222222222 0.1455 34 HD12 4.4607 -1.1676 -2.5718 H 2 ILE2222222222 0.1419 35 HD13 4.9759 -0.4990 -1.0209 H 2 ILE2222222222 0.1469 36 H 1.6131 3.0837 -0.7766 H 2 ILE2222222222 0.3594 @BOND 1 1 12 2 2 2 15 1 3 2 36 1 4 3 15 2 5 4 6 1 6 4 9 1 7 4 26 1 8 5 11 1 9 5 12 am 10 5 27 1 11 6 7 1 12 6 12 1 13 6 17 1 14 7 8 1 15 7 18 1 16 7 19 1 17 8 9 1 18 8 20 1 19 8 21 1 20 9 22 1 21 9 23 1 22 10 11 1 23 10 13 1 24 10 14 1 25 10 24 1 26 11 15 1 27 11 25 1 28 13 16 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 34 16 33 1 35 16 34 1 36 16 35 1