@MOLECULE (3s,4r)-3-(carboxymethyl)-4-isopropenyl-l-proline 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5090 1.3612 0.4740 O.3 1 UNL1111111111 -0.5416 2 OXT -0.7594 2.6435 0.9831 O.2 1 UNL1111111111 -0.5115 3 O -2.7140 -1.9032 -0.9217 O.3 1 UNL1111111111 -0.5595 4 O -2.0831 -1.7937 1.2148 O.2 1 UNL1111111111 -0.4945 5 N 0.5204 1.8028 -1.3963 N.3 1 UNL1111111111 -0.5273 6 C 0.2132 -0.2703 -0.1140 C.3 1 UNL1111111111 -0.1029 7 C 1.6808 -0.1748 -0.6074 C.3 1 UNL1111111111 -0.1506 8 CA -0.5038 0.9567 -0.7444 C.3 1 UNL1111111111 -0.0395 9 C 1.8647 1.3073 -1.0054 C.3 1 UNL1111111111 -0.1147 10 C -0.4217 -1.5914 -0.5546 C.3 1 UNL1111111111 -0.3674 11 C 2.6628 -0.6079 0.4440 C.2 1 UNL1111111111 0.0416 12 C -1.2242 1.7457 0.3326 C.2 1 UNL1111111111 0.5898 13 C 3.5508 -1.7413 0.0499 C.3 1 UNL1111111111 -0.4606 14 C -1.7781 -1.7559 0.0534 C.2 1 UNL1111111111 0.6459 15 C 2.7434 -0.0277 1.6435 C.2 1 UNL1111111111 -0.3604 16 H 0.1861 -0.2049 1.0026 H 1 UNL1111111111 0.1734 17 H 1.7978 -0.7986 -1.5273 H 1 UNL1111111111 0.1557 18 HA -1.2289 0.6431 -1.5454 H 1 UNL1111111111 0.1929 19 H 2.3189 1.8969 -0.1833 H 1 UNL1111111111 0.1354 20 H 2.5268 1.4113 -1.8904 H 1 UNL1111111111 0.1486 21 H 0.4086 2.7912 -1.1660 H 1 UNL1111111111 0.2758 22 H -0.4650 -1.6537 -1.6657 H 1 UNL1111111111 0.1899 23 H 0.2185 -2.4428 -0.2290 H 1 UNL1111111111 0.1844 24 H 2.9709 -2.6423 -0.1944 H 1 UNL1111111111 0.1554 25 H 4.1553 -1.4888 -0.8330 H 1 UNL1111111111 0.1561 26 H 4.2543 -2.0218 0.8462 H 1 UNL1111111111 0.1577 27 H 3.4417 -0.3284 2.4078 H 1 UNL1111111111 0.1530 28 H 2.1183 0.7933 1.9608 H 1 UNL1111111111 0.1571 29 H -2.9907 1.8373 1.1995 H 1 UNL1111111111 0.3617 30 H -3.6351 -1.9969 -0.5731 H 1 UNL1111111111 0.3562 @BOND 1 1 12 1 2 1 29 1 3 2 12 2 4 3 14 1 5 3 30 1 6 4 14 2 7 5 8 1 8 5 9 1 9 5 21 1 10 6 7 1 11 6 8 1 12 6 10 1 13 6 16 1 14 7 9 1 15 7 11 1 16 7 17 1 17 8 12 1 18 8 18 1 19 9 19 1 20 9 20 1 21 10 14 1 22 10 22 1 23 10 23 1 24 11 13 1 25 11 15 2 26 13 24 1 27 13 25 1 28 13 26 1 29 15 27 1 30 15 28 1