@MOLECULE (2r)-1h-indol-3-yl[(2-sulfanylethoxy)amino]acetic acid 32 33 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.3458 1.3983 1.9374 O.2 1 UNL1 -0.5176 2 C 0.6036 1.4535 0.9931 C.2 1 UNL1 0.6491 3 O 0.1339 2.6426 0.5464 O.3 1 UNL1 -0.5456 4 C 0.0743 0.2783 0.1764 C.3 1 UNL1 -0.0230 5 N 0.9551 0.2112 -1.0272 N.4 1 UNL1 -0.3402 6 O 1.9199 -0.7882 -0.7775 O.3 1 UNL1 -0.2414 7 C 3.1908 -0.1363 -0.5683 C.3 1 UNL1 -0.0532 8 C 4.0983 -1.3053 -0.1998 C.3 1 UNL1 -0.3480 9 S 5.8213 -0.6880 -0.0671 S.3 1 UNL1 -0.1730 10 C -1.3388 0.4680 -0.2099 C.ar 1 UNL1 -0.2057 11 C -1.8608 1.5317 -0.9354 C.ar 1 UNL1 0.0429 12 N -3.2286 1.3502 -1.1124 N.ar 1 UNL1 -0.3752 13 C -3.6020 0.1579 -0.4821 C.ar 1 UNL1 0.0929 14 C -4.8602 -0.4462 -0.3755 C.ar 1 UNL1 -0.2043 15 C -2.4268 -0.4212 0.0944 C.ar 1 UNL1 -0.0514 16 C -2.5371 -1.6273 0.7934 C.ar 1 UNL1 -0.1192 17 C -3.7824 -2.2196 0.9022 C.ar 1 UNL1 -0.1738 18 C -4.9301 -1.6373 0.3232 C.ar 1 UNL1 -0.1208 19 H 0.4879 3.4151 1.0541 H 1 UNL1 0.3501 20 H 0.1913 -0.6476 0.8159 H 1 UNL1 0.1859 21 H 0.4485 -0.1781 -1.8260 H 1 UNL1 0.2683 22 H 3.4789 0.3762 -1.5029 H 1 UNL1 0.1414 23 H 3.0945 0.6104 0.2428 H 1 UNL1 0.1551 24 H 3.7654 -1.7609 0.7510 H 1 UNL1 0.1666 25 H 4.0407 -2.0986 -0.9693 H 1 UNL1 0.1677 26 H 6.3349 -1.6384 0.7229 H 1 UNL1 0.1564 27 H -1.3489 2.3995 -1.3232 H 1 UNL1 0.1867 28 H -3.8466 1.9718 -1.5789 H 1 UNL1 0.3149 29 H -5.7392 0.0050 -0.8212 H 1 UNL1 0.1560 30 H -1.6570 -2.0820 1.2420 H 1 UNL1 0.1556 31 H -3.8915 -3.1567 1.4453 H 1 UNL1 0.1527 32 H -5.8879 -2.1437 0.4353 H 1 UNL1 0.1503 @BOND 1 21 5 1 2 28 12 1 3 22 7 1 4 27 11 1 5 12 11 ar 6 12 13 ar 7 5 6 1 8 5 4 1 9 25 8 1 10 11 10 ar 11 29 14 1 12 6 7 1 13 7 8 1 14 7 23 1 15 13 14 ar 16 13 15 ar 17 14 18 ar 18 10 15 ar 19 10 4 1 20 8 9 1 21 8 24 1 22 9 26 1 23 15 16 ar 24 4 20 1 25 4 2 1 26 18 32 1 27 18 17 ar 28 3 2 1 29 3 19 1 30 16 17 ar 31 16 30 1 32 17 31 1 33 2 1 2