Running ReactionDecoder on unbalanced reactions

[notllikethat]

Hello!

I've been using this tool to perform atom mapping and one of the reactions that I've had happened to be unbalanced. It seems that whili running ReactionDecoder changed metabolite identifiers of the participants.

The rxn file I've tried to run ReactionDecoder Tool was created automatically and looks like R02480.rxn.txt ` $RXN

WHATEVER blabla

1 2 $MOL C00524 WHATEVER 0000000000

65 70 0 0 1 0 0 0 0 0999 V2000 26.4746 -25.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2321 -26.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5689 -24.5105 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 27.8058 -26.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9534 -25.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8883 -24.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6144 -25.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7474 -26.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7390 -24.5468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3756 -22.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6445 -21.6212 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 21.7775 -25.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4080 -24.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8766 -21.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8171 -20.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2950 -21.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8673 -23.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4886 -20.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5329 -21.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5863 -19.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0480 -19.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6541 -20.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5200 -19.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3136 -20.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5747 -18.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2870 -20.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5084 -18.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7584 -17.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8441 -20.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7582 -21.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7688 -27.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0096 -28.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9731 -30.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2137 -30.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7100 -30.7117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6923 -27.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4956 -28.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4406 -29.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2439 -30.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5755 -30.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3364 -25.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9222 -25.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0654 -23.0671 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 21.3689 -17.6419 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.3552 -16.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1156 -15.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9275 -16.2344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1022 -14.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8582 -13.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2818 -13.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3412 -18.9756 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31.7328 -18.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2236 -17.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6210 -17.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3349 -16.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5216 -18.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1110 -15.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9275 -17.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9349 -16.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8582 -12.0317 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 35.5110 -15.8951 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 17.7151 -18.3344 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 29.2349 -15.1421 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 20.1399 -18.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2349 -17.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 16 1 0 0 0 13 17 2 0 0 0 14 18 1 0 0 0 14 19 2 0 0 0 15 20 2 0 0 0 15 21 1 0 0 0 16 22 2 0 0 0 18 23 2 0 0 0 19 24 1 0 0 0 20 25 1 0 0 0 22 26 1 0 0 0 23 27 1 0 0 0 6 7 1 0 0 0 12 13 1 0 0 0 16 17 1 0 0 0 20 22 1 0 0 0 21 24 2 0 0 0 23 24 1 0 0 0 25 28 1 0 0 0 18 29 1 0 0 0 29 30 1 0 0 0 1 2 2 0 0 0 4 31 1 0 0 0 1 3 1 0 0 0 31 32 1 0 0 0 1 4 1 0 0 0 32 33 1 0 0 0 2 5 1 0 0 0 33 34 2 0 0 0 3 6 1 0 0 0 33 35 1 0 0 0 4 7 2 0 0 0 8 36 1 0 0 0 5 8 1 0 0 0 36 37 1 0 0 0 5 9 2 0 0 0 37 38 1 0 0 0 6 10 2 0 0 0 38 39 1 0 0 0 8 12 2 0 0 0 38 40 2 0 0 0 9 13 1 0 0 0 12 41 1 0 0 0 10 14 1 0 0 0 7 42 1 0 0 0 11 15 1 0 0 0 11 43 1 0 0 0 3 43 1 0 0 0 25 44 1 0 0 0 44 45 1 0 0 0 46 45 1 6 0 0 46 47 1 0 0 0 46 48 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 29 51 1 0 0 0 51 52 1 0 0 0 53 52 1 6 0 0 53 54 1 0 0 0 53 55 1 0 0 0 54 56 2 0 0 0 54 57 1 0 0 0 47 58 1 0 0 0 55 59 1 0 0 0 49 60 1 0 0 0 57 61 1 0 0 0 58 62 1 0 0 0 59 63 1 0 0 0 58 64 2 0 0 0 59 65 2 0 0 0 M END $MOL C02248 WHATEVER 0000000000

22 20 0 0 1 0 0 0 0 0999 V2000 13.8824 -16.5900 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 15.0949 -17.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3073 -16.5900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5197 -17.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7322 -16.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9446 -17.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1570 -16.5900 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 17.5197 -18.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0949 -18.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7322 -15.1903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7174 -19.3814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.8824 -16.5900 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 15.0949 -17.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3073 -16.5900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5197 -17.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7322 -16.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9446 -17.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1570 -16.5900 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 18.7322 -15.1903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5197 -18.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7174 -19.3814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.0949 -18.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 4 8 1 6 0 0 2 9 2 0 0 0 5 10 2 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 15 20 1 6 0 0 13 22 2 0 0 0 16 19 2 0 0 0 20 21 1 0 0 0 M STY 1 1 MUL M SLB 1 1 1 M SCN 1 1 HT M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 7 16 17 18 19 20 21 22 M SPA 1 11 1 2 3 4 5 6 7 10 8 11 9 M SDI 1 4 12.9500 -19.8800 12.9500 -14.7700 M SDI 1 4 21.8400 -14.7700 21.8400 -19.8800 M SMT 1 2 M END $MOL C00032 WHATEVER 0000000000

43 48 0 0 0 0 0 0 0 0999 V2000 38.3311 -24.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0877 -24.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4255 -23.0539 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 39.6633 -24.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8081 -24.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7458 -22.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4724 -23.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6012 -25.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5935 -23.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.2335 -21.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4990 -20.1625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 33.6306 -24.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2616 -22.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7341 -20.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6717 -18.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1485 -20.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7205 -21.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3465 -19.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3894 -20.0914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4400 -18.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9035 -18.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5071 -19.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3772 -18.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1700 -18.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4284 -16.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1390 -19.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3656 -16.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6129 -16.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7030 -18.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6178 -19.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6262 -26.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8679 -27.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8314 -28.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0729 -29.3105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.5674 -29.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5461 -26.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3485 -27.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2935 -28.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0959 -28.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4292 -29.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1885 -24.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7812 -23.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9209 -21.6094 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 11 16 1 0 0 0 13 17 2 0 0 0 14 18 1 0 0 0 14 19 2 0 0 0 15 20 2 0 0 0 15 21 1 0 0 0 16 22 2 0 0 0 18 23 2 0 0 0 19 24 1 0 0 0 20 25 1 0 0 0 22 26 1 0 0 0 23 27 1 0 0 0 6 7 1 0 0 0 12 13 1 0 0 0 16 17 1 0 0 0 20 22 1 0 0 0 21 24 2 0 0 0 23 24 1 0 0 0 25 28 2 0 0 0 18 29 1 0 0 0 29 30 2 0 0 0 1 2 2 0 0 0 4 31 1 0 0 0 1 3 1 0 0 0 31 32 1 0 0 0 1 4 1 0 0 0 32 33 1 0 0 0 2 5 1 0 0 0 33 34 2 0 0 0 3 6 1 0 0 0 33 35 1 0 0 0 4 7 2 0 0 0 8 36 1 0 0 0 5 8 1 0 0 0 36 37 1 0 0 0 5 9 2 0 0 0 37 38 1 0 0 0 6 10 2 0 0 0 38 39 1 0 0 0 8 12 2 0 0 0 38 40 2 0 0 0 9 13 1 0 0 0 12 41 1 0 0 0 10 14 1 0 0 0 7 42 1 0 0 0 11 15 1 0 0 0 11 43 1 0 0 0 3 43 1 0 0 0 M END Initially there were supposed to be two metabolites C02248 in the rxn file. However, when I've ran Reaction Decoder with commandjava -jar ./rdt-2.4.1-jar-with-dependencies.jar -Q RXN -q ../R02480.rxn -g -j AAM -f TEXTI've got the following output: [ECBLAST_R02480_AAM.rxn.txt](https://github.com/asad/ReactionDecoder/files/7569560/ECBLAST_R02480_AAM.rxn.txt) $RXN

EC-BLAST R02480

1 3 $MOL C00524 RDT 11162115092D

65 70 0 0 1 0 0 0 0 0999 V2000 -8.2486 9.9843 0.0000 * 0 0 0 0 0 0 0 0 0 1 0 0 -8.2911 8.4849 0.0000 N 0 0 0 0 0 0 0 0 0 2 0 0 -7.0138 7.6984 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0 -5.6941 8.4114 0.0000 O 0 0 0 0 0 0 0 0 0 4 0 0 -7.0563 6.1990 0.0000 C 0 0 1 0 0 0 0 0 0 5 0 0 -8.3760 5.4861 0.0000 N 0 0 0 0 0 0 0 0 0 6 0 0 -9.6533 6.2726 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0 -9.6108 7.7720 0.0000 * 0 0 0 0 0 0 0 0 0 8 0 0 -10.9731 5.5597 0.0000 O 0 0 0 0 0 0 0 0 0 9 0 0 -5.7790 5.4126 0.0000 C 0 0 0 0 0 0 0 0 0 10 0 0 -5.8215 3.9132 0.0000 S 0 0 0 0 0 0 0 0 0 11 0 0 -3.3180 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 12 0 0 -0.7313 3.7690 0.0000 C 0 0 0 0 0 0 0 0 0 13 0 0 -2.5382 4.3299 0.0000 C 0 0 0 0 0 0 0 0 0 14 0 0 -2.0747 5.7565 0.0000 N 0 0 0 0 0 0 0 0 0 15 0 0 -0.8612 6.6381 0.0000 C 0 0 0 0 0 0 0 0 0 16 0 0 0.6388 6.6381 0.0000 C 0 0 0 0 0 0 0 0 0 17 0 0 1.8524 5.7565 0.0000 C 0 0 0 0 0 0 0 0 0 18 0 0 3.0659 6.6381 0.0000 C 0 0 0 0 0 0 0 0 0 19 0 0 4.2794 5.7565 0.0000 C 0 0 0 0 0 0 0 0 0 20 0 0 3.8159 4.3299 0.0000 C 0 0 0 0 0 0 0 0 0 21 0 0 4.5659 3.0299 0.0000 C 0 0 0 0 0 0 0 0 0 22 0 0 3.8159 1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 23 0 0 2.3059 1.7299 0.0000 N 0 0 0 0 0 0 0 0 0 24 0 0 1.5559 0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 25 0 0 0.0559 0.4299 0.0000 C 0 0 0 0 0 0 0 0 0 26 0 0 1.1024 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 27 0 0 -0.1112 -0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 28 0 0 -1.3247 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 29 0 0 -0.8612 2.0216 0.0000 C 0 0 0 0 0 0 0 0 0 30 0 0 -2.0747 2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 31 0 0 0.6388 2.0216 0.0000 N 0 0 0 0 0 0 0 0 0 32 0 0 1.8524 2.9033 0.0000 Fe 0 0 0 0 0 0 0 0 0 33 0 0 2.3159 4.3299 0.0000 N 0 0 0 0 0 0 0 0 0 34 0 0 -2.7513 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 35 0 0 -0.1112 -1.7866 0.0000 C 0 0 0 0 0 0 0 0 0 36 0 0 -1.4102 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 37 0 0 -1.4102 -4.0366 0.0000 C 0 0 0 0 0 0 0 0 0 38 0 0 -0.1112 -4.7866 0.0000 O 0 0 0 0 0 0 0 0 0 39 0 0 -2.7092 -4.7866 0.0000 O 0 0 0 0 0 0 0 0 0 40 0 0 2.7828 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 41 0 0 4.1229 0.1319 0.0000 C 0 0 0 0 0 0 0 0 0 42 0 0 5.4867 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 43 0 0 2.6371 -2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 44 0 0 3.8571 -3.0045 0.0000 C 0 0 0 0 0 0 0 0 0 45 0 0 3.7114 -4.4974 0.0000 C 0 0 0 0 0 0 0 0 0 46 0 0 2.3456 -5.1176 0.0000 O 0 0 0 0 0 0 0 0 0 47 0 0 4.9314 -5.3701 0.0000 O 0 0 0 0 0 0 0 0 0 48 0 0 5.7060 6.2200 0.0000 C 0 0 0 0 0 0 0 0 0 49 0 0 3.0659 8.1381 0.0000 C 0 0 0 0 0 0 0 0 0 50 0 0 4.3649 8.8881 0.0000 S 0 0 0 0 0 0 0 0 0 51 0 0 4.3649 10.3881 0.0000 C 0 0 0 0 0 0 0 0 0 52 0 0 5.6640 11.1381 0.0000 C 0 0 2 0 0 0 0 0 0 53 0 0 5.6640 12.6381 0.0000 N 0 0 0 0 0 0 0 0 0 54 0 0 4.3649 13.3881 0.0000 C 0 0 0 0 0 0 0 0 0 55 0 0 4.3649 14.8881 0.0000 * 0 0 0 0 0 0 0 0 0 56 0 0 3.0659 12.6381 0.0000 O 0 0 0 0 0 0 0 0 0 57 0 0 6.9630 10.3881 0.0000 C 0 0 0 0 0 0 0 0 0 58 0 0 6.9630 8.8881 0.0000 O 0 0 0 0 0 0 0 0 0 59 0 0 8.2620 11.1381 0.0000 N 0 0 0 0 0 0 0 0 0 60 0 0 8.2620 12.6381 0.0000 * 0 0 0 0 0 0 0 0 0 61 0 0 1.7669 8.8881 0.0000 C 0 0 0 0 0 0 0 0 0 62 0 0 0.2306 5.0930 0.0000 C 0 0 0 0 0 0 0 0 0 63 0 0 1.7306 5.0831 0.0000 C 0 0 0 0 0 0 0 0 0 64 0 0 -3.3604 0.8723 0.0000 C 0 0 0 0 0 0 0 0 0 65 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 6 0 0 0 10 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 12 65 1 0 0 0 0 14 13 1 0 0 0 0 13 63 2 0 0 0 0 15 14 2 0 0 0 0 14 31 1 0 0 0 0 16 15 1 0 0 0 0 17 16 2 3 0 0 0 16 63 1 0 0 0 0 18 17 1 0 0 0 0 18 19 2 0 0 0 0 34 18 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 21 20 2 0 0 0 0 20 49 1 0 0 0 0 22 21 1 0 0 0 0 21 34 1 0 0 0 0 23 22 2 0 0 0 0 23 24 1 0 0 0 0 42 23 1 0 0 0 0 25 24 2 0 0 0 0 26 25 1 0 0 0 0 25 41 1 0 0 0 0 27 26 2 3 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 29 28 2 0 0 0 0 28 36 1 0 0 0 0 30 29 1 0 0 0 0 29 35 1 0 0 0 0 31 30 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 41 42 2 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 50 51 1 0 0 0 0 50 62 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 6 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 63 64 1 0 0 0 0 M END $MOL M00001 RDT 11162115092D

43 48 0 0 0 0 0 0 0 0999 V2000 1.5995 -1.6728 0.0000 C 0 0 0 0 0 0 0 0 0 13 0 0 -1.2945 -2.8205 0.0000 C 0 0 0 0 0 0 0 0 0 35 0 0 1.4538 -3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 12 0 0 -5.9849 -4.3003 0.0000 O 0 0 0 0 0 0 0 0 0 40 0 0 -6.7878 -1.8294 0.0000 O 0 0 0 0 0 0 0 0 0 39 0 0 -3.9346 -0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 36 0 0 4.5227 5.1861 0.0000 C 0 0 0 0 0 0 0 0 0 50 0 0 3.0961 4.7226 0.0000 C 0 0 0 0 0 0 0 0 0 19 0 0 1.8826 5.6043 0.0000 C 0 0 0 0 0 0 0 0 0 20 0 0 0.6691 4.7226 0.0000 C 0 0 0 0 0 0 0 0 0 21 0 0 -0.5445 5.6043 0.0000 C 0 0 0 0 0 0 0 0 0 22 0 0 -2.0445 5.6043 0.0000 C 0 0 0 0 0 0 0 0 0 23 0 0 -3.2580 4.7226 0.0000 N 0 0 0 0 0 0 0 0 0 24 0 0 2.9396 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 63 0 0 4.3034 -1.5265 0.0000 C 0 0 0 0 0 0 0 0 0 64 0 0 -3.7215 3.2960 0.0000 C 0 0 0 0 0 0 0 0 0 25 0 0 -1.9146 2.7351 0.0000 C 0 0 0 0 0 0 0 0 0 41 0 0 -1.4417 1.3116 0.0000 C 0 0 0 0 0 0 0 0 0 44 0 0 -3.6061 0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 45 0 0 -6.2031 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 48 0 0 0.3726 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 14 0 0 1.1226 0.6960 0.0000 N 0 0 0 0 0 0 0 0 0 15 0 0 2.6326 0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 16 0 0 3.3826 1.9960 0.0000 C 0 0 0 0 0 0 0 0 0 17 0 0 2.6326 3.2960 0.0000 C 0 0 0 0 0 0 0 0 0 18 0 0 4.8346 6.6533 0.0000 C 0 0 0 0 0 0 0 0 0 62 0 0 -1.1274 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 31 0 0 -0.0809 -0.4388 0.0000 C 0 0 0 0 0 0 0 0 0 30 0 0 -1.2945 -1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 29 0 0 -2.0445 0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 27 0 0 -3.2580 1.8694 0.0000 C 0 0 0 0 0 0 0 0 0 26 0 0 -0.5445 0.9877 0.0000 N 0 0 0 0 0 0 0 0 0 32 0 0 0.6691 1.8694 0.0000 Fe 0 0 0 0 0 0 0 0 0 33 0 0 1.1326 3.2960 0.0000 N 0 0 0 0 0 0 0 0 0 34 0 0 -2.5080 -0.4388 0.0000 C 0 0 0 0 0 0 0 0 0 28 0 0 -4.8833 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 46 0 0 -4.8409 2.4283 0.0000 O 0 0 0 0 0 0 0 0 0 47 0 0 0.5473 4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 43 0 0 1.8826 7.1043 0.0000 C 0 0 0 0 0 0 0 0 0 49 0 0 -0.9527 4.0591 0.0000 C 0 0 0 0 0 0 0 0 0 42 0 0 2.6738 -4.0384 0.0000 C 0 0 0 0 0 0 0 0 0 65 0 0 -4.2465 -2.3696 0.0000 C 0 0 0 0 0 0 0 0 0 37 0 0 -5.6730 -2.8331 0.0000 C 0 0 0 0 0 0 0 0 0 38 0 0 1 3 1 0 0 0 0 1 14 2 0 0 0 0 21 1 1 0 0 0 0 29 2 1 0 0 0 0 3 41 2 0 0 0 0 43 4 1 0 0 0 0 43 5 2 0 0 0 0 35 6 1 0 0 0 0 6 42 1 0 0 0 0 8 7 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 25 8 2 0 0 0 0 10 9 2 0 0 0 0 9 39 1 0 0 0 0 11 10 1 0 0 0 0 10 34 1 0 0 0 0 12 11 2 3 0 0 0 12 13 1 0 0 0 0 40 12 1 0 0 0 0 16 13 2 0 0 0 0 14 15 1 0 0 0 0 23 14 1 0 0 0 0 16 17 1 0 0 0 0 31 16 1 0 0 0 0 17 18 1 0 0 0 0 17 40 2 0 0 0 0 18 19 1 0 0 0 0 19 36 1 0 0 0 0 36 20 1 0 0 0 0 22 21 2 0 0 0 0 21 27 1 0 0 0 0 23 22 1 0 0 0 0 24 23 2 0 0 0 0 25 24 1 0 0 0 0 34 25 1 0 0 0 0 27 28 2 3 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 29 35 2 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 35 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 0 0 0 0 36 37 2 0 0 0 0 40 38 1 0 0 0 0 42 43 1 0 0 0 0 M END $MOL C02248 RDT 11162115092D

11 10 0 0 1 0 0 0 0 0999 V2000 -3.2476 6.3750 0.0000 S 0 0 0 0 0 0 0 0 0 51 0 0 -1.9486 5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 52 0 0 -5.8457 3.3750 0.0000 * 0 0 0 0 0 0 0 0 0 56 0 0 -4.5466 5.6250 0.0000 O 0 0 0 0 0 0 0 0 0 57 0 0 -0.6495 3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 58 0 0 -0.6495 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 59 0 0 -1.9486 4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 53 0 0 -3.2476 3.3750 0.0000 N 0 0 0 0 0 0 0 0 0 54 0 0 -4.5466 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 55 0 0 0.6495 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 60 0 0 1.9486 3.3750 0.0000 * 0 0 0 0 0 0 0 0 0 61 0 0 2 1 1 0 0 0 0 7 2 1 0 0 0 0 3 9 1 0 0 0 0 9 4 2 0 0 0 0 5 6 2 0 0 0 0 7 5 1 0 0 0 0 5 10 1 0 0 0 0 7 8 1 1 0 0 0 9 8 1 0 0 0 0 10 11 1 0 0 0 0 M END $MOL C00032 RDT 11162115092D

11 10 0 0 1 0 0 0 0 0999 V2000 1.9486 3.3750 0.0000 * 0 0 0 0 0 0 0 0 0 1 0 0 0.6495 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 2 0 0 -0.6495 3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0 -0.6495 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 4 0 0 -1.9486 4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 5 0 0 -3.2476 3.3750 0.0000 N 0 0 0 0 0 0 0 0 0 6 0 0 -4.5466 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0 -5.8457 3.3750 0.0000 * 0 0 0 0 0 0 0 0 0 8 0 0 -4.5466 5.6250 0.0000 O 0 0 0 0 0 0 0 0 0 9 0 0 -1.9486 5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 10 0 0 -3.2476 6.3750 0.0000 S 0 0 0 0 0 0 0 0 0 11 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 0 0 0 0 5 6 1 1 0 0 0 5 10 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 M END `

So my question is whether it is okay for ReactionDecoder to assign metabolite identifiers the way it did and whether there is a way of being notified when the reaction is unbalanced?

Thank you!