bonds,obc_Sum,obc_SignedSum,obc_f:X-H ,obc_c:X-H,obc_f:single,obc_c:single,obc_increase,obc_decrease,obc_invM,obc_stereo,obc_dv:C,obc_dv:H,obc_dv:N,obc_dv:O,obc_dv:P,obc_dv:S,obc_dv:max,obc_stoi#subs,obc_stoi#prod,obc_stoi#diff,water.OH-.su,water.OH-.pr,obc_Mod_Diff,obc_O2.Fe2.red.ox.su.pr,obc_xTP_hyd,obc_stoi2#su,obc_stoi2#pr,obc_stoi2#diff,obc_stoi2#mod_diff,obc_dssizeratio,Class 
M0001,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,5
M0002,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,1,1,1,0,18.015,0,0,2,1,1,1,0.018,3
M0003,11,1,2,1,2,1,4,4,0,0,0,1,1,0,0,0,1,3,2,1,0,0,1.008,0,0,2,2,0,0,0.0015,1
M0004,2,0,1,0,1,1,0,0,0,0,0,1,-1,0,0,0,1,3,3,0,0,1,17.007,1,0,1,2,-1,1,0.3618,1
M0005,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,84.001,0,0,2,2,0,0,0.084,3
M0006,7,1,2,1,2,2,2,1,0,0,0,1,1,0,0,0,1,3,3,0,0,0,1.008,1,0,2,3,-1,1,0.0014,1
M0007,10,0,2,2,2,3,3,2,0,0,0,0,-1,1,0,0,1,2,3,-1,0,0,1.008,0,0,2,3,-1,1,0.0014,1
M0008,6,2,2,0,3,2,1,0,0,0,0,2,1,1,0,0,2,4,3,1,0,0,53.858,0,0,2,3,-1,1,0.1381,2
M0009,6,0,1,1,3,3,0,0,0,0,0,0,0,-1,0,0,1,3,3,0,1,0,108.743,0,0,3,3,0,0,0.2144,2
M0010,5,0,1,1,1,2,1,0,0,1,0,0,0,0,0,0,0,1,2,-1,0,1,18.015,0,0,1,2,-1,1,0.0018,4
M0011,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,4982.993,0,0,2,2,0,0,0.4983,3
M0012,5,-1,1,2,2,3,0,0,0,0,0,-1,-1,0,0,0,1,2,3,-1,0,0,34.166,0,0,2,2,0,0,0.2423,2
M0013,8,1,3,3,4,4,1,0,0,0,0,0,0,2,0,0,2,6,6,0,1,0,1.031,1,0,4,4,0,0,0.0332,1
M0014,5,1,2,1,3,2,0,0,0,0,0,1,0,0,0,0,1,4,3,1,0,1,34.445,0,0,3,3,0,0,0.4774,1
M0015,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,1,1,1,0,18.015,0,0,2,1,1,1,0.018,3
M0016,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,1,1,1,0,18.015,0,0,2,1,1,1,0.018,3
M0017,5,0,1,1,2,2,0,0,0,1,0,0,0,0,0,0,0,2,2,0,0,0,38.117,0,0,2,2,0,0,0.1421,2
M0018,5,-1,1,2,2,3,0,0,0,0,0,-1,-1,0,0,0,1,2,3,-1,0,0,42.04,0,0,2,2,0,0,0.2413,2
M0019,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,162.141,0,0,2,2,0,0,0.016,3
M0020,3,1,2,0,2,0,0,1,0,0,0,2,0,0,0,0,2,4,2,2,0,0,2.016,1,0,1,1,0,0,0.0174,1
M0021,10,0,2,2,2,3,3,2,0,0,0,0,-1,1,0,0,1,2,3,-1,0,0,1.008,0,0,2,3,-1,1,0.0014,1
M0022,5,-1,1,2,2,3,0,0,0,0,0,-1,-1,0,0,0,1,2,3,-1,0,0,42.037,0,0,2,2,0,0,0.0519,2
M0023,3,-1,0,1,1,2,0,0,0,0,0,-1,0,0,0,0,1,2,3,-1,0,0,14.026,0,0,2,2,0,0,0.0352,2
M0024,3,-1,0,1,1,2,0,0,0,0,0,-1,0,0,0,0,1,2,3,-1,1,0,18.445,0,0,2,2,0,0,0.0204,3
M0025,7,0,2,2,3,4,1,0,0,0,0,0,0,0,0,0,0,2,3,-1,1,0,43.025,0,0,2,3,-1,1,0.3257,3
M0026,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,1,2,-1,0,0,242.121,0,0,1,2,-1,1,0.4564,4
M0027,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,165.128,0,0,2,2,0,0,0.3641,3
M0028,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,270.365,0,0,2,2,0,0,0.3916,3
M0029,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,0.985,0,0,2,2,0,0,0.0075,3
M0030,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,42.037,0,0,2,2,0,0,0.0548,2
M0031,9,0,2,2,3,4,1,0,0,1,0,0,0,0,0,0,0,2,2,0,0,0,14.027,0,0,2,2,0,0,0.0307,2
M0032,6,0,2,2,3,2,0,1,0,0,0,0,0,0,0,0,0,2,1,1,0,0,72.063,0,0,2,1,1,1,0.2345,4
M0033,2,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,5
M0034,7,0,1,1,3,3,2,2,0,0,0,0,0,0,0,0,0,2,1,1,0,0,31.999,1,0,2,1,1,1,0.2906,1
M0035,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,78.972,0,1,2,2,0,0,0.0079,2
M0036,4,-1,0,1,1,2,0,0,0,1,0,-1,0,0,0,0,1,2,3,-1,1,0,18.445,0,0,2,2,0,0,0.1716,3
M0037,22,1,3,1,7,2,1,5,0,7,0,2,0,0,0,0,2,6,3,3,0,1,63.997,1,0,4,3,1,1,0.2102,1
M0038,17,0,3,3,6,7,2,1,0,4,0,0,0,0,0,0,0,2,2,0,1,0,28.01,0,0,2,2,0,0,0.0535,3
M0039,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,102.097,0,0,2,2,0,0,0.4048,3
M0040,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,79.98,0,0,2,2,0,0,0.1872,2
M0041,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,4982.993,0,0,2,2,0,0,0.4983,3
M0042,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,4982.993,0,0,2,2,0,0,0.4983,3
M0043,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,70.133,0,0,2,2,0,0,0.4171,3
M0044,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,70.133,0,0,2,2,0,0,0.4171,3
M0045,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,162.141,0,0,2,2,0,0,0.3214,2
M0046,3,-1,0,1,1,2,0,0,0,0,0,-1,0,0,0,0,1,2,3,-1,0,0,14.027,0,0,2,2,0,0,0.0014,2
M0047,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,77.964,0,0,2,2,0,0,0.0077,3
M0048,4,-1,0,1,1,2,0,0,0,1,0,-1,0,-1,0,0,1,2,3,-1,0,0,26.849,0,0,2,2,0,0,0.0688,2
M0049,5,1,1,0,1,1,1,0,0,2,0,1,0,1,0,0,1,2,2,0,0,0,44.01,0,0,1,2,-1,1,0.2837,4
M0050,3,1,1,0,1,1,1,0,0,0,0,1,0,1,0,0,1,2,2,0,0,0,44.009,0,0,1,2,-1,1,0.1195,4
M0051,6,0,0,0,1,2,2,1,0,0,0,0,0,0,0,0,0,2,3,-1,0,0,79.98,0,1,2,3,-1,1,0.1577,4
M0052,13,0,2,2,4,2,0,2,0,5,0,0,0,0,0,0,0,2,1,1,0,0,170.058,0,0,2,1,1,1,1,4
M0053,9,0,2,2,4,3,0,1,0,1,0,0,0,0,0,0,0,3,2,1,1,0,42.037,0,0,3,2,1,1,0.0519,2
M0054,5,0,1,1,1,2,1,0,0,1,0,0,0,0,0,0,0,1,2,-1,0,1,18.015,0,0,1,2,-1,1,0.0947,4
M0055,5,0,1,1,1,2,1,0,0,1,0,0,0,0,0,0,0,1,2,-1,0,1,18.015,0,0,1,2,-1,1,0.0947,4
M0056,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,5
M0057,6,0,2,2,3,2,1,2,0,0,0,0,0,0,0,0,0,2,1,1,1,0,18.015,0,0,2,1,1,1,0.1854,4
M0058,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,1,2,-1,0,0,177.975,0,0,1,2,-1,1,0.3509,4
M0059,6,0,1,1,2,3,1,0,0,0,0,0,0,0,0,0,0,1,2,-1,0,0,97.995,0,0,1,2,-1,1,0.3401,4
M0060,11,-1,3,4,5,6,0,0,0,0,0,-1,0,-1,0,0,1,2,2,0,1,0,0.985,0,0,2,2,0,0,0.0038,3
M0061,4,0,1,1,1,1,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,5
M0062,5,0,1,1,2,2,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,5
M0063,7,0,1,1,2,2,0,0,0,3,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,5
M0064,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,5
M0065,11,0,2,2,4,4,1,1,0,2,0,0,0,0,0,0,0,3,3,0,0,0,59.887,0,1,3,3,0,0,0.1145,6
M0066,6,0,1,1,3,3,1,1,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1.032,0,0,2,2,0,0,0.007,2
M0067,11,0,3,3,4,4,2,2,0,0,0,0,0,0,0,0,0,3,3,0,1,0,1.008,1,0,3,3,0,0,0.0015,1
M0068,3,-1,0,2,0,2,1,0,0,0,0,-2,0,0,0,0,2,3,5,-2,0,0,2.016,0,0,1,1,0,0,0.0024,1
M0069,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,226.356,0,0,2,2,0,0,0.0221,2
M0070,5,1,1,0,1,1,1,0,0,2,0,1,0,1,0,0,1,2,2,0,0,0,44.009,0,0,1,2,-1,1,0.0507,4
M0071,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,94.072,0,0,2,2,0,0,0.3852,3
M0072,16,0,2,2,2,4,2,0,0,8,0,0,0,0,0,0,0,1,2,-1,0,0,74.079,0,0,1,2,-1,1,0.3034,4
M0073,4,0,1,1,1,2,1,0,0,0,0,0,0,0,0,0,0,1,2,-1,0,1,18.015,0,0,1,2,-1,1,0.07,4
M0074,10,-1,2,3,5,5,0,1,0,0,0,-1,-1,0,0,0,1,3,4,-1,0,0,79.98,0,1,3,3,0,0,0.1577,6
M0075,6,0,1,1,3,3,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,159.96,0,1,3,3,0,0,0.3154,6
M0076,5,0,1,1,2,2,0,0,0,1,0,0,0,0,0,0,0,2,2,0,0,0,286.054,0,0,2,2,0,0,0.4305,2
M0077,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,42.036,0,0,2,2,0,0,0.0486,2
M0078,8,0,2,2,4,3,0,1,0,0,0,0,0,0,0,0,0,3,2,1,1,0,42.037,0,0,3,2,1,1,0.0519,2
M0079,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,22.072,0,0,2,2,0,0,0.0656,2
M0080,4,0,1,1,1,2,1,0,0,0,0,0,0,0,0,0,0,1,2,-1,0,0,116.072,0,0,1,2,-1,1,0.2505,4
M0081,8,0,0,0,1,1,2,2,0,2,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,5
M0082,8,0,1,1,3,3,0,0,0,2,0,0,0,0,0,0,0,2,2,0,0,0,0.985,0,0,2,2,0,0,0.0038,2
M0083,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,97.135,0,0,2,2,0,0,0.2142,3
M0084,15,0,4,4,4,5,2,1,0,3,0,0,0,0,0,0,0,1,2,-1,0,0,237.216,0,0,1,2,-1,1,0.4791,4
M0085,6,0,2,2,2,3,1,0,0,0,0,0,0,0,0,0,0,1,2,-1,0,0,72.063,0,0,1,2,-1,1,0.4238,4
M0086,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,79.98,0,1,2,2,0,0,0.1577,2
M0087,7,0,2,2,3,4,1,0,0,0,0,0,0,0,0,0,0,2,3,-1,1,0,16.045,0,0,2,3,-1,1,0.2672,3
M0088,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,2,2,0,0,0,2
M0089,14,-1,1,2,4,3,1,3,0,3,0,-1,0,-1,0,0,1,1,2,-1,0,0,177.975,0,0,1,2,-1,1,0.4655,4
M0090,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,117.171,0,0,2,2,0,0,0.3048,3
M0091,5,0,1,1,2,2,0,0,0,1,0,0,0,0,0,0,0,2,2,0,0,0,14.092,0,0,2,2,0,0,0.0577,2
M0092,14,-2,2,4,3,4,3,4,0,0,0,-2,-2,0,0,0,2,4,5,-1,1,0,1.008,0,0,4,3,1,1,0.0015,1
M0093,14,2,4,2,4,3,4,3,0,0,0,2,2,0,0,0,2,5,4,1,0,0,144.126,0,0,3,4,-1,1,0.1581,1
M0094,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,42.036,0,0,2,2,0,0,0.1135,3
M0095,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,5
M0096,6,-1,1,2,2,3,1,1,0,0,0,-1,-1,0,0,0,1,2,3,-1,1,0,42.04,0,0,2,2,0,0,0.3206,3
M0097,7,0,2,2,3,3,1,1,0,0,0,0,0,0,0,0,0,2,2,0,1,0,0.985,0,0,2,2,0,0,0.004,3
M0098,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,28.01,0,0,2,2,0,0,0.0804,3
M0099,3,-1,0,2,0,2,1,0,0,0,0,-2,0,0,0,0,2,2,4,-2,0,0,2.016,1,0,1,1,0,0,0.0197,1
M0100,7,-1,1,2,2,2,1,2,0,0,0,-1,-1,0,0,0,1,3,3,0,1,0,1.008,0,0,3,2,1,1,0.0015,1
M0101,4,0,1,1,2,2,0,0,0,0,0,0,0,0,0,0,0,2,2,0,1,0,329.206,0,0,2,2,0,0,0.4352,3
M0102,3,-1,0,2,0,2,1,0,0,0,0,-2,0,0,0,0,2,3,5,-2,0,0,2.016,1,0,2,2,0,0,0.0224,1
M0103,9,0,3,3,4,4,1,1,0,0,0,0,0,0,0,0,0,3,3,0,1,0,16.042,1,0,3,3,0,0,0.1161,1
M0104,10,0,2,2,2,2,3,3,0,0,0,0,0,0,0,0,0,2,2,0,0,0,2.016,0,0,2,2,0,0,0.0023,1
M0105,3,-1,0,2,1,2,0,0,0,0,0,-2,0,0,0,0,2,3,4,-1,1,0,16,1,0,2,1,1,1,0.1597,1
M0106,5,1,1,0,2,2,1,0,0,0,0,1,0,1,0,0,1,3,2,1,0,0,44.053,0,0,2,2,0,0,0.1599,1
M0107,4,-1,0,2,1,2,1,1,0,0,1,-2,0,-1,0,0,2,3,4,-1,1,0,16,1,0,2,1,1,1,0.5712,1
M0108,7,1,2,1,2,1,2,2,0,0,0,1,1,0,0,0,1,3,2,1,0,0,2.016,0,0,2,2,0,0,0.0022,1
M0109,12,0,2,2,2,2,3,3,0,2,0,0,0,0,0,0,0,2,2,0,0,0,2.016,0,0,2,2,0,0,0.0023,1
M0110,9,0,3,3,4,4,1,1,0,0,0,0,0,0,0,0,0,3,3,0,1,0,1.031,1,0,3,3,0,0,0.0137,1
M0111,6,1,2,0,4,2,0,1,0,0,0,2,1,-1,0,0,2,6,4,2,0,0,0.985,1,0,2,2,0,0,0.0067,1
M0112,8,1,2,1,2,1,2,2,0,1,0,1,1,0,0,0,1,3,2,1,0,0,1.008,0,0,2,2,0,0,0.0014,1
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M0298,5,1,1,0,2,1,1,1,0,0,0,1,0,1,0,0,1,3,2,1,0,0,30.026,0,0,2,2,0,0,0.4056,4
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M0316,5,1,1,1,2,2,1,0,0,0,2,0,1,0,-1,-1,2,3,3,0,0,0,159.96,0,1,3,3,0,0,0.3154,6
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