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CH2O.rmap
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{"edges": [{"vertex1": 4, "vertex2": 0}, {"vertex1": 5, "vertex2": 0}, {"vertex1": 6, "vertex2": 1}, {"vertex1": 7, "vertex2": 1}, {"vertex1": 8, "vertex2": 2}, {"vertex1": 9, "vertex2": 2}, {"vertex1": 10, "vertex2": 0}, {"vertex1": 10, "vertex2": 1}, {"vertex1": 11, "vertex2": 1}, {"vertex1": 11, "vertex2": 2}, {"vertex1": 12, "vertex2": 2}, {"vertex1": 12, "vertex2": 1}, {"vertex1": 13, "vertex2": 3}, {"vertex1": 13, "vertex2": 1}, {"vertex1": 14, "vertex2": 1}, {"vertex1": 14, "vertex2": 1}, {"vertex1": 15, "vertex2": 3}, {"vertex1": 15, "vertex2": 3}], "grrm": "# grrm/RHF/6-31+G*\n\n0 1\nC 0.000085528 0.000000000 0.000060701\nH -0.000005039 0.000000000 0.000028982\nH 0.000014229 0.000000000 -0.000024825\nO -0.000094717 0.000000000 -0.000064859\nOPTIONS\nnrun = 12\nGauProc = 1\n", "vertices": [{"smiles": "C=O", "bonds": [[0, 3, 2], [0, 1, 1], [2, 0, 1]], "geometry": [["C", 0.637680944575, 0.12706483692, -0.035741539514], ["H", 1.032939461909, 1.137500250767, 0.075801184451], ["H", 1.372579287536, -0.665990030526, -0.179475238724], ["O", -0.526388945078, -0.096849089119, -0.002595672625]], "energy": -113.871156845759, "label": "EQ0", "sdf": "XYZ\n OpenBabel10251407523D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.6377 0.1271 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0329 1.1375 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3726 -0.6660 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5264 -0.0968 -0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 2 0 0 0 0\n 1 2 1 0 0 0 0\n 3 1 1 0 0 0 0\nM END\n$$$$\n", "inchi": "1S/CH2O/c1-2/h1H2", "position": [0.25, 0.25]}, {"smiles": "[CH]O", "bonds": [[0, 3, 1], [2, 0, 1], [3, 1, 1]], "geometry": [["C", 0.790309011861, 0.061887679831, -0.052511586127], ["H", -0.874185860142, 0.85436982229, 0.14111155808], ["H", 1.096103458485, -0.977923462822, -0.205604783692], ["O", -0.503334051178, -0.010487130812, 0.007514433157]], "energy": -113.791301070351, "label": "EQ1", "sdf": "XYZ\n OpenBabel10251407523D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.7903 0.0619 -0.0525 C 0 0 0 0 0 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"inchi": "1S/CH2O/c1-2/h1-2H", "position": [0.25, 0.75]}, {"smiles": "[C].O", "bonds": [[1, 3, 1], [2, 3, 1]], "geometry": [["C", 1.314396257616, 0.244422201693, -0.075381442857], ["H", -1.312894736224, 0.586250348814, -0.158788949242], ["H", -1.048383729935, -0.918673040175, -0.376585148289], ["O", -0.733759619565, -0.134270899066, 0.054342054833]], "energy": -113.621389171925, "label": "EQ3", "sdf": "XYZ\n OpenBabel10251407523D\n\n 4 2 0 0 0 0 0 0 0 0999 V2000\n 1.3144 0.2444 -0.0754 C 0 0 0 0 0 15 0 0 0 0 0 0\n -1.3129 0.5863 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0484 -0.9187 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7338 -0.1343 0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 4 1 0 0 0 0\n 3 4 1 0 0 0 0\nM END\n$$$$\n", "inchi": "1S/C.H2O/h;1H2", "position": [0.75, 1.0]}, {"smiles": "[CH]=O.[H]", "bonds": [[0, 3, 2], [2, 0, 1]], "geometry": [["C", 0.583172785725, -0.000728412532, -0.049606705003], ["H", 1.649984891571, 2.435471711191, 0.21321187981], ["H", 1.5209989077, -0.51898767669, -0.168130970941], ["O", -0.533726085349, -0.092020166017, -0.001566407339]], "energy": -113.669684919123, "label": "DC0", "sdf": "XYZ\n OpenBabel10251407523D\n\n 4 2 0 0 0 0 0 0 0 0999 V2000\n 0.5832 -0.0007 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6500 2.4355 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5210 -0.5190 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5337 -0.0920 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 2 0 0 0 0\n 3 1 1 0 0 0 0\nM RAD 2 1 2 2 2\nM END\n$$$$\n", "multiframe_xyz": ["4\n\nC \t 0.637198941212\t 0.129406317175\t -0.035408888903\nH \t 1.028501773398\t 1.141427369582\t 0.076557082167\nH \t 1.375655109012\t -0.660554867224\t -0.178921348193\nO \t -0.525941517616\t -0.099195666530\t -0.002927768473", "4\n\nC \t 0.637067742404\t 0.129294245018\t -0.035416564915\nH \t 1.030830425744\t 1.141799840812\t 0.076480856711\nH \t 1.377083187118\t -0.659133251956\t -0.178811284671\nO \t -0.526079795397\t -0.099224629448\t -0.002924141739", "4\n\nC \t 0.637189254458\t 0.128834298796\t 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-0.2325 0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 3 1 1 0 0 0 0\nM RAD 2 1 3 4 3\nM END\n$$$$\n", "multiframe_xyz": ["4\n\nC \t 0.637358506223\t 0.127001321152\t -0.035733356753\nH \t 1.033898958932\t 1.137284026001\t 0.075724635353\nH \t 1.373388916924\t -0.665429812917\t -0.179441689786\nO \t -0.526258510471\t -0.096823111824\t -0.002599102243", "4\n\nC \t 0.629025521321\t 0.125395359294\t -0.035496498819\nH \t 1.073535716102\t 1.122093342274\t 0.071597654781\nH \t 1.404757095630\t -0.636570479331\t -0.177335032373\nO \t -0.524480741241\t -0.096479506688\t -0.002649503447", "4\n\nC \t 0.641283631339\t 0.127755918256\t -0.035845180695\nH \t 1.037967435868\t 1.137144607880\t 0.075487617923\nH \t 1.377124576034\t -0.663787537747\t -0.179426662122\nO \t -0.529695021785\t -0.097483933245\t -0.002501220248", "4\n\nC \t 0.634721171790\t 0.126494085378\t -0.035658247411\nH \t 1.021101263749\t 1.141196628434\t 0.076926764340\nH \t 1.362906570150\t -0.673820199234\t -0.179980911093\nO 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