@MOLECULE (3r)-n-(7-carbamoyl-2-formyl-3-indolizinyl)-4-(carbamoyloxy)-3-sulfino-d-valine 29 31 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 5.0565 -0.3999 0.3552 C.2 1 UNL1 0.2415 2 C 4.8075 -1.6821 0.0175 C.3 1 UNL1 -0.3466 3 C 3.6349 -2.1891 -0.2925 C.1 1 UNL1 0.2181 4 C 2.4128 -2.3058 -0.5265 C.1 1 UNL1 -0.4003 5 C 1.1096 -1.9055 -0.6509 C.2 1 UNL1 -0.1507 6 C 0.5973 -0.6032 -0.3936 C.3 1 UNL1 0.4122 7 C 2.6361 0.4559 0.1613 C.3 1 UNL1 -0.1663 8 C 3.8496 0.3288 0.3285 C.2 1 UNL1 0.1220 9 C 7.4102 -0.1974 0.7627 C.1 1 UNL1 0.5979 10 C 0.3252 -2.9540 -1.0802 C.1 1 UNL1 0.5866 11 C -1.8490 -0.1402 -0.1619 C.3 1 UNL1 0.5805 12 C 0.7574 1.8630 0.1040 C.2 1 UNL1 0.7783 13 C -3.1158 0.1453 0.1529 C.2 1 UNL1 -0.7597 14 C -3.6333 1.4916 0.4441 C.2 1 UNL1 0.5678 15 C -4.0198 -0.9755 0.2815 C.3 1 UNL1 0.3862 16 C -6.1673 -1.4715 0.7804 C.2 1 UNL1 0.4765 17 N 1.3083 0.5196 -0.0362 N.am 1 UNL1 -0.1968 18 N 6.2488 0.2185 0.6885 N.2 1 UNL1 -0.4746 19 N -0.7738 -0.4701 -0.5711 N.3 1 UNL1 -0.4019 20 N -7.3549 -1.8130 1.0879 N.2 1 UNL1 -0.2249 21 O -0.1966 -3.9035 -1.4431 O.2 1 UNL1 -0.0937 22 O 8.5658 -0.2956 0.9134 O.2 1 UNL1 -0.3128 23 O 1.4619 2.8258 0.1851 O.2 1 UNL1 -0.3851 24 O -0.5614 1.8549 0.1555 O.3 1 UNL1 -0.7901 25 O -2.9389 2.5467 0.2542 O.2 1 UNL1 -0.6766 26 O -1.5636 3.0587 -1.7946 O.2 1 UNL1 -0.7118 27 O -5.2621 -0.5183 0.6525 O.2 1 UNL1 -0.3227 28 O -6.2472 -2.8079 0.5786 O.2 1 UNL1 -0.2219 29 S -1.5602 3.2458 -0.3679 S.O 1 UNL1 1.6691 @BOND 1 26 29 2 2 21 10 2 3 10 5 2 4 5 4 1 5 5 6 1 6 19 6 1 7 19 11 1 8 4 3 3 9 6 17 1 10 29 24 1 11 29 25 1 12 3 2 1 13 11 13 1 14 17 12 am 15 17 7 1 16 2 1 1 17 12 24 1 18 12 23 2 19 13 15 1 20 13 14 2 21 7 8 1 22 25 14 1 23 15 27 1 24 8 1 2 25 1 18 1 26 28 16 1 27 28 20 1 28 27 16 1 29 18 9 2 30 9 22 2 31 16 20 2