@MOLECULE (4s)-5-methyl-4-nitro-2-(4-nitrophenyl)-2,4-dihydro-3h-pyrazol-3-one 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 O 1.4527 -1.9838 0.7099 O.2 1 UNL111 -0.3678 2 O 5.0787 -0.9640 -0.2670 O.2 1 UNL111 -0.3515 3 O 3.4589 -0.6871 -1.6712 O.2 1 UNL111 -0.3519 4 O -5.3704 -1.1554 -0.0731 O.2 1 UNL111 -0.4008 5 O -5.4311 0.9528 -0.4991 O.2 1 UNL111 -0.4054 6 N 0.7585 0.2356 0.4544 N.am 1 UNL111 -0.3448 7 N 1.3807 1.4649 0.2931 N.2 1 UNL111 -0.1454 8 N 3.9467 -0.6454 -0.5623 N.pl3 1 UNL111 0.6251 9 N -4.8279 -0.0723 -0.2226 N.pl3 1 UNL111 0.6319 10 C 3.0863 -0.1344 0.5454 C.3 1 UNL111 -0.2747 11 C 2.6792 1.3246 0.3362 C.2 1 UNL111 0.1247 12 C 1.7002 -0.8275 0.5630 C.2 1 UNL111 0.5369 13 C -0.6392 0.1566 0.2591 C.ar 1 UNL111 0.2757 14 C 3.6412 2.4280 0.2099 C.3 1 UNL111 -0.4410 15 C -1.2830 -1.0878 0.3634 C.ar 1 UNL111 -0.2475 16 C -1.3776 1.3239 -0.0103 C.ar 1 UNL111 -0.2266 17 C -2.6604 -1.1600 0.2027 C.ar 1 UNL111 -0.0355 18 C -2.7518 1.2461 -0.1694 C.ar 1 UNL111 -0.0427 19 C -3.3877 0.0041 -0.0604 C.ar 1 UNL111 -0.1240 20 H 3.6032 -0.2843 1.5315 H 1 UNL111 0.2316 21 H 3.1451 3.4173 0.2145 H 1 UNL111 0.1899 22 H 4.2064 2.3701 -0.7396 H 1 UNL111 0.1887 23 H 4.3801 2.4365 1.0289 H 1 UNL111 0.1800 24 H -0.7227 -2.0034 0.5688 H 1 UNL111 0.2008 25 H -0.8712 2.2887 -0.0936 H 1 UNL111 0.1942 26 H -3.1754 -2.1258 0.2820 H 1 UNL111 0.1911 27 H -3.3380 2.1487 -0.3793 H 1 UNL111 0.1886 @BOND 1 3 8 2 2 22 14 1 3 8 2 2 4 8 10 1 5 5 9 2 6 27 18 1 7 9 4 2 8 9 19 1 9 18 19 ar 10 18 16 ar 11 25 16 1 12 19 17 ar 13 16 13 ar 14 17 26 1 15 17 15 ar 16 14 21 1 17 14 11 1 18 14 23 1 19 13 15 ar 20 13 6 1 21 7 11 2 22 7 6 1 23 11 10 1 24 15 24 1 25 6 12 am 26 10 12 1 27 10 20 1 28 12 1 2