@MOLECULE (2s)-3-(2-nitro-1h-imidazol-1-yl)-1,2-propanediol 22 22 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.8296 0.4214 0.0687 C.3 1 UNL1 0.0957 2 C 0.9893 2.1740 -0.1758 C.ar 1 UNL1 -0.1055 3 C 2.2749 2.0439 0.3937 C.ar 1 UNL1 -0.0665 4 C -0.7416 0.5581 -1.0261 C.3 1 UNL1 -0.1793 5 C -3.1380 -0.1124 -0.5481 C.3 1 UNL1 -0.0506 6 H -0.8529 -1.1671 0.7438 H 1 UNL1 0.3488 7 H -3.8990 -0.4059 1.2439 H 1 UNL1 0.3313 8 C 1.5574 0.0253 -0.0265 C.ar 1 UNL1 0.0508 9 O 0.3931 -1.9186 -0.2485 O.2 1 UNL1 -0.4920 10 O -1.4363 -0.4550 1.0862 O.3 1 UNL1 -0.5634 11 O -4.1726 0.0219 0.3977 O.3 1 UNL1 -0.5257 12 O 2.5318 -2.0427 -0.0237 O.2 1 UNL1 -0.2615 13 N 1.5083 -1.4079 -0.0978 N.pl3 1 UNL1 0.6544 14 N 2.6108 0.7207 0.4734 N.ar 1 UNL1 -0.2665 15 N 0.5444 0.8975 -0.4412 N.ar 1 UNL1 -0.1561 16 H -2.0024 1.3811 0.6107 H 1 UNL1 0.1621 17 H 0.4175 3.0562 -0.3876 H 1 UNL1 0.1890 18 H 2.9409 2.8166 0.7371 H 1 UNL1 0.1961 19 H -0.6545 -0.4001 -1.5998 H 1 UNL1 0.1903 20 H -1.0378 1.3395 -1.7650 H 1 UNL1 0.1695 21 H -3.4870 0.4889 -1.4057 H 1 UNL1 0.1428 22 H -3.0497 -1.1751 -0.8407 H 1 UNL1 0.1363 @BOND 1 20 4 1 2 19 4 1 3 21 5 1 4 4 15 1 5 4 1 1 6 22 5 1 7 5 1 1 8 5 11 1 9 15 2 ar 10 15 8 ar 11 17 2 1 12 9 13 2 13 2 3 ar 14 13 8 1 15 13 12 2 16 8 14 ar 17 1 16 1 18 1 10 1 19 3 14 ar 20 3 18 1 21 11 7 1 22 6 10 1