File: PP_descrs_regress.2.csv

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rdkit 201809.1%2Bdfsg-6
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#
#  A collection of molecules without aromatic rings taken from PhysProp
#   VSA values are wrong
#   Lipinski values are wrong
#
#SMILES,BertzCT,Chi0,HallKierAlpha,Ipc,Kappa3,LabuteASA,SMR_VSA1,SMR_VSA10,SMR_VSA2,SMR_VSA3,SMR_VSA4,SMR_VSA5,SMR_VSA6,SMR_VSA7,SMR_VSA8,SMR_VSA9,SlogP_VSA1,SlogP_VSA10,SlogP_VSA11,SlogP_VSA12,SlogP_VSA2,SlogP_VSA3,SlogP_VSA5,SlogP_VSA6,SlogP_VSA7,SlogP_VSA8,SlogP_VSA9,TPSA,NumHAcceptors,NumHDonors,NumHeteroatoms,NumRotatableBonds,MolLogP
C=O,2.0000,2.0000,-0.3300,2.0000,-5.3603,12.9008,1.3172,4.7945,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,1.3172,0.0000,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,0.0000,-0.1849
CCC1(CC)C(=O)NC(=O)N(C)C1=O,294.4322,10.9307,-1.3900,1127.8463,1.1971,82.4472,17.6255,15.6317,0.0000,6.8808,5.9072,24.5599,4.7945,0.0000,0.0000,0.0000,6.0311,4.7945,0.0000,0.0000,21.2759,12.8309,24.5599,0.0000,0.0000,0.0000,0.0000,66.4800,4.0000,1.0000,5.0000,2.0000,0.4890
OCC(O)C(O)C(O)C(O)CO,104.6059,9.7236,-0.2400,358.7532,3.0154,69.3294,35.6348,0.0000,0.0000,0.0000,0.0000,18.3750,10.2131,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,64.2228,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,121.3800,6.0000,6.0000,6.0000,5.0000,-3.5854
OCC1OC(O)C(O)C(O)C1O,146.2188,9.3010,-0.2400,454.5175,1.5818,68.6428,35.3179,0.0000,0.0000,0.0000,0.0000,23.1119,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,57.4324,6.1040,0.0000,0.0000,0.0000,0.0000,0.0000,110.3800,6.0000,5.0000,6.0000,1.0000,-3.2214
Fc1c[nH]c(=O)[nH]c1=O,198.7443,6.8534,-1.3900,104.2009,1.0422,48.3593,5.8172,0.0000,0.0000,7.3456,0.0000,0.0000,0.0000,30.4019,0.0000,0.0000,9.9680,5.8172,0.0000,0.0000,7.3456,0.0000,0.0000,14.8747,0.0000,0.0000,0.0000,65.7200,5.0000,0.0000,5.0000,0.0000,-1.7615
OC1CNC(C(=O)O)C1,122.6166,6.8534,-0.6100,130.4959,1.3986,52.4930,17.3086,6.0418,0.0000,1.0880,0.0000,16.8441,6.1040,0.0000,0.0000,0.0000,1.0880,0.0000,0.0000,0.0000,35.2227,5.9693,5.1065,0.0000,0.0000,0.0000,0.0000,69.5600,3.0000,3.0000,4.0000,1.0000,-1.2092
CCCc1[nH]c(=S)[nH]c(=O)c1,204.9707,8.2676,-0.9000,271.4783,2.3074,69.4858,0.0000,6.9237,0.0000,5.4205,0.0000,17.6362,0.0000,27.2875,0.0000,0.0000,6.0664,0.0000,0.0000,6.9237,5.4205,4.7945,17.8256,11.2532,0.0000,0.0000,0.0000,48.6500,4.0000,0.0000,4.0000,2.0000,0.4152
CN(CCCl)CCCl,43.6933,6.4058,0.5400,50.2523,4.6929,60.5654,0.0000,11.7600,0.0000,0.5664,0.0000,0.0000,41.1913,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.7600,41.7577,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.2400,1.0000,0.0000,3.0000,4.0000,1.3958
CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,384.4640,12.4663,-1.6500,7460.4055,1.7515,99.6366,15.4963,16.0486,0.0000,11.9383,0.6820,38.1801,0.0000,10.3676,0.0000,0.0000,11.9383,4.7945,0.0000,0.0000,16.0486,10.7017,38.1801,10.3676,0.0000,0.0000,0.0000,75.2700,3.0000,2.0000,5.0000,2.0000,1.2312
C=CCC1(CC=C)C(=O)NC(=O)NC1=O,314.5767,11.4747,-1.9100,1812.3149,1.8083,87.2230,15.6202,17.2125,0.0000,6.7010,5.9072,11.9939,0.0000,24.9937,0.0000,0.0000,6.7010,6.0311,0.0000,0.0000,17.2125,9.5891,11.9939,24.9937,0.0000,0.0000,0.0000,75.2700,3.0000,2.0000,5.0000,4.0000,0.4850
[O-][N+](=O)C(Br)(CO)CO,109.6255,7.4916,-0.2000,74.3707,1.8845,59.5781,13.2138,4.4482,0.0000,0.7355,0.0000,4.9233,21.0365,10.0136,0.0000,0.0000,0.7355,0.0000,0.0000,4.4482,39.1735,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,83.6000,4.0000,2.0000,6.0000,3.0000,-0.8021
NC1(C(=O)O)CCCC1,124.2647,6.9058,-0.5700,127.4460,1.0521,53.8538,11.2154,1.0275,0.0000,0.0000,5.5389,30.9654,0.0000,0.0000,0.0000,0.0000,5.5389,0.0000,0.0000,0.0000,11.7914,6.4208,24.9961,0.0000,0.0000,0.0000,0.0000,63.3200,2.0000,2.0000,3.0000,1.0000,0.3305
CC(C)(S)C(N)C(=O)O,115.8617,7.6547,-0.2200,50.0703,2.7174,59.6497,10.7638,10.7889,0.0000,0.0000,6.9237,25.4396,0.0000,0.0000,0.0000,0.0000,6.9237,0.0000,0.0000,4.7470,16.7235,5.9693,19.5525,0.0000,0.0000,0.0000,0.0000,63.3200,3.0000,2.0000,4.0000,2.0000,0.1007
NC(CS)C(=O)O,72.5803,5.8618,-0.2200,27.9771,2.4720,46.9198,17.4233,6.6452,0.0000,0.0000,6.0418,5.9693,5.7337,0.0000,0.0000,0.0000,6.0418,0.0000,0.0000,5.7529,17.3898,12.6288,0.0000,0.0000,0.0000,0.0000,0.0000,63.3200,3.0000,2.0000,4.0000,2.0000,-0.6719
CC12C(CCC3C1CCC1(C)C(=O)CCC31)CC(O)CC2,458.4827,14.8281,-0.3700,85969.5218,1.8371,128.2406,13.3446,6.4208,0.0000,0.0000,29.7708,71.7808,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,19.2625,6.9237,65.3599,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,0.0000,3.9261
CC12C(=O)CCC1C1CC=C3CC(O)CCC3(C)C1CC2,507.6957,14.8281,-0.6300,85969.5218,1.7757,127.5510,13.3446,6.4208,0.0000,0.0000,24.8587,65.0151,0.0000,10.9881,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,19.2625,6.9237,58.5943,10.9881,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,0.0000,3.8492
CCN(CC)N=O,44.8966,5.6987,-0.6000,34.3995,2.1407,43.2588,0.0000,0.0000,0.0000,4.9071,1.1199,13.0895,11.9326,5.2859,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.8397,0.0000,13.0895,1.1199,0.0000,0.0000,0.0000,32.6700,3.0000,0.0000,3.0000,3.0000,1.0036
[O-][N+](=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-],226.7225,11.8449,-2.4000,1181.1146,7.9448,80.6308,18.3004,0.0000,0.0000,10.8727,0.0000,4.8376,11.0110,30.7021,0.0000,0.0000,10.8727,0.0000,0.0000,0.0000,15.8486,18.3004,0.0000,0.0000,0.0000,0.0000,0.0000,157.1100,9.0000,0.0000,12.0000,8.0000,-1.4431
Cc1[nH]c(=S)[nH]c(=O)c1,155.0809,6.8534,-0.9000,85.7569,1.4988,56.7559,0.0000,6.9237,0.0000,5.5323,0.0000,4.7945,0.0000,27.2875,0.0000,0.0000,6.0664,0.0000,0.0000,6.9237,5.5323,0.0000,4.9840,11.2532,0.0000,0.0000,0.0000,48.6500,4.0000,0.0000,4.0000,0.0000,-0.2229
NCCCC(=O)O,59.9552,5.6987,-0.5700,29.0196,5.4300,42.1297,10.7638,1.1393,0.0000,0.0000,6.5448,11.5273,6.4208,0.0000,0.0000,0.0000,6.5448,0.0000,0.0000,0.0000,12.3546,5.9693,11.5273,0.0000,0.0000,0.0000,0.0000,63.3200,2.0000,2.0000,3.0000,3.0000,-0.1961
ClC(Cl)(Cl)Cl,19.1194,4.5000,1.1600,3.6096,38.2920,49.9523,0.0000,38.0545,0.0000,0.0000,0.0000,0.2968,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,38.0545,0.2968,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.0000,0.0000,2.5529
CC12C(=O)OC(=O)C1(C)C1CCC2O1,318.0312,10.1378,-0.9000,2615.1823,0.5567,81.5564,22.8371,10.1519,0.0000,0.0000,6.2429,35.4007,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,21.3672,22.8371,24.1854,0.0000,0.0000,0.0000,0.0000,52.6000,4.0000,0.0000,4.0000,0.0000,0.6316
CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,415.9569,12.6294,-1.6500,6970.5786,1.6564,99.8466,15.6202,17.1404,0.0000,6.5892,5.9072,31.7593,4.7945,10.9881,0.0000,0.0000,5.9072,6.0311,0.0000,0.0000,22.6170,9.5891,31.7593,10.9881,0.0000,0.0000,0.0000,66.4800,4.0000,1.0000,5.0000,1.0000,1.1863
CC[N+](CC)(CC)CC,666.0000,7.3284,0.2500,93.4099,2.8897,71.4167,7.5764,0.0000,0.0000,0.0000,0.0000,26.1790,25.2542,0.0000,0.0000,0.0000,6.9237,0.0000,0.0000,0.0000,25.9069,0.0000,26.1790,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,2.0000,4.0000,-1.1252
NCC(=O)O,40.1577,4.2845,-0.5700,9.6515,3.4300,29.3998,10.7638,1.2510,0.0000,0.0000,6.5448,0.0000,5.1065,0.0000,0.0000,0.0000,6.5448,0.0000,0.0000,0.0000,11.1521,5.9693,0.0000,0.0000,0.0000,0.0000,0.0000,63.3200,3.0000,2.0000,3.0000,1.0000,-0.9703
CC(N)C(=O)O,49.4490,5.1547,-0.5700,13.6096,1.7215,35.7648,12.8930,1.1952,0.0000,0.0000,6.0418,10.5282,0.0000,0.0000,0.0000,0.0000,6.0418,0.0000,0.0000,0.0000,12.9134,5.9693,5.7337,0.0000,0.0000,0.0000,0.0000,63.3200,3.0000,2.0000,3.0000,1.0000,-0.5848
NC(CO)C(=O)O,69.8254,5.8618,-0.6100,27.9771,2.1321,40.5590,16.5079,1.1997,0.0000,0.0000,6.0418,5.9693,5.7337,0.0000,0.0000,0.0000,6.0418,0.0000,0.0000,0.0000,24.3041,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,83.5500,4.0000,3.0000,4.0000,2.0000,-1.6094
OCC(O)CO,25.2193,4.9916,-0.1200,19.8003,2.1377,35.8518,19.3177,0.0000,0.0000,0.0000,0.0000,1.2145,10.2131,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,30.7453,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,60.6900,3.0000,3.0000,3.0000,2.0000,-1.6681
NC(CC(=O)O)C(=O)O,127.0196,7.4392,-1.1000,60.4718,3.4797,51.0855,21.5277,12.4627,0.0000,0.0000,5.1065,6.2549,0.0000,0.0000,0.0000,0.0000,5.1065,0.0000,0.0000,0.0000,27.1583,11.9386,1.1484,0.0000,0.0000,0.0000,0.0000,100.6200,5.0000,3.0000,5.0000,3.0000,-1.1300
NC(CCC(=O)N)C(=O)O,140.3187,8.1463,-1.1000,111.0418,3.8486,57.9961,17.6102,7.4940,0.0000,0.0000,10.5282,17.2572,0.0000,0.0000,0.0000,0.0000,10.5282,0.0000,0.0000,0.0000,18.0222,11.8765,12.4627,0.0000,0.0000,0.0000,0.0000,106.4100,5.0000,3.0000,5.0000,4.0000,-1.3422
NC(CCC(=O)O)C(=O)O,139.0736,8.1463,-1.1000,111.0418,3.8486,57.4504,22.4668,7.5134,0.0000,0.0000,5.1065,17.2572,0.0000,0.0000,0.0000,0.0000,5.1065,0.0000,0.0000,0.0000,22.8361,11.9386,12.4627,0.0000,0.0000,0.0000,0.0000,100.6200,5.0000,3.0000,5.0000,4.0000,-0.7429
NCCCCC(N)C(=O)O,103.1661,7.9831,-0.6100,133.5093,4.2867,60.1995,11.7030,1.0127,0.0000,0.0000,12.5866,23.3698,6.4208,0.0000,0.0000,0.0000,12.5866,0.0000,0.0000,0.0000,17.9618,5.9693,18.5753,0.0000,0.0000,0.0000,0.0000,89.3400,4.0000,3.0000,4.0000,5.0000,-0.4817
NC(CSSCC(N)C(=O)O)C(=O)O,186.4984,11.1378,-0.4400,819.1140,6.0808,88.8014,21.2920,23.0048,0.0000,0.0000,10.8402,11.7222,16.8357,0.0000,0.0000,0.0000,10.8402,0.0000,0.0000,16.5468,44.6050,11.7030,0.0000,0.0000,0.0000,0.0000,0.0000,126.6400,6.0000,4.0000,8.0000,7.0000,-0.8084
C=CCN=C=S,71.2842,4.8284,-0.4600,20.9863,3.5400,42.3986,0.0000,5.9886,0.0000,0.0000,12.2179,0.0000,4.9924,12.6208,0.0000,0.0000,0.0000,0.0000,0.0000,5.1613,5.8197,0.0000,0.0000,24.8386,0.0000,0.0000,0.0000,12.3600,1.0000,0.0000,2.0000,2.0000,1.2752
CCCCCCCCCCCCCCCC(=O)O,175.1809,13.4768,-0.5300,8372.6030,15.4700,113.1691,10.7638,0.4835,0.0000,0.0000,0.0000,94.9980,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.2781,5.9693,94.9980,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,14.0000,5.5073
CCCCCCCCCCCCCCCCCC(=O)O,198.8400,14.8911,-0.5300,22676.4638,17.4700,125.8990,10.7638,0.3718,0.0000,0.0000,0.0000,107.8397,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.1663,5.9693,107.8397,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,16.0000,6.2815
NC(=O)N,25.4099,3.5774,-0.7300,3.2451,0.1737,23.5806,6.0311,1.2876,0.0000,0.0000,10.5282,0.0000,0.0000,0.0000,0.0000,0.0000,10.5282,6.0311,0.0000,0.0000,1.2876,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,69.1100,3.0000,2.0000,3.0000,0.0000,-0.9762
CC(C)(O)C(Cl)(Cl)Cl,66.2647,7.0000,0.8300,21.3061,2.4024,63.5381,5.6011,30.1256,0.0000,0.0000,0.0000,16.2105,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,30.1256,9.7813,0.0000,12.0303,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,4.0000,1.0000,2.1215
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,303.1914,12.3449,-1.3900,2611.7553,2.2297,94.9671,15.4963,16.0486,0.0000,11.9383,7.1587,37.4016,0.0000,0.0000,0.0000,0.0000,11.9383,4.7945,0.0000,0.0000,16.0486,10.7017,37.4016,0.0000,0.0000,0.0000,0.0000,75.2700,5.0000,2.0000,5.0000,4.0000,1.1670
CCC1(CC)C(=O)NC(=O)NC1=O,246.5627,10.0605,-1.3900,688.5085,1.2987,75.8723,15.6202,17.5573,0.0000,6.8127,5.9072,25.1804,0.0000,0.0000,0.0000,0.0000,6.8127,6.0311,0.0000,0.0000,17.5573,9.5891,25.1804,0.0000,0.0000,0.0000,0.0000,75.2700,5.0000,2.0000,5.0000,2.0000,0.1468
OCC1(O)OCC(O)C(O)C1O,162.1173,9.3534,-0.2400,431.7699,1.4458,68.6428,33.8175,0.0000,0.0000,0.0000,0.0000,19.8754,9.8434,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,57.7492,5.7871,0.0000,0.0000,0.0000,0.0000,0.0000,110.3800,6.0000,5.0000,6.0000,1.0000,-3.2198
CCCC(C)(COC(=O)N)COC(=O)N,206.6425,11.8973,-1.4600,1190.4457,6.5895,88.8887,23.5879,5.5911,0.0000,0.0000,18.3252,25.4990,10.1519,0.0000,0.0000,0.0000,11.7183,12.1865,0.0000,0.0000,15.7429,11.4014,25.4990,0.0000,0.0000,0.0000,0.0000,104.6400,6.0000,2.0000,6.0000,8.0000,0.9714
CC(O)CO,18.8548,4.2845,-0.0800,9.6515,3.9200,31.0576,7.8168,0.0000,0.0000,0.0000,0.0000,10.2131,6.1040,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,19.0273,0.0000,5.1065,0.0000,0.0000,0.0000,0.0000,40.4600,2.0000,2.0000,2.0000,1.0000,-0.6435
O=C1CCO1,51.9134,3.6987,-0.5300,10.3904,0.2506,29.7384,12.3901,1.2100,0.0000,0.0000,0.0000,6.6069,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.9468,12.3901,6.6069,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,0.0000,-0.0697
CC12C(O)CCC1C1CCC3=CC(=O)CCC3(C)C1CC2,507.6957,14.8281,-0.6300,85969.5218,1.7757,127.5510,13.3446,6.0760,0.0000,0.0000,25.1794,65.0392,0.0000,10.9881,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,19.4206,6.4208,58.6184,10.9881,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,0.0000,3.8492
OC(=O)CCCCC1SCC2NC(=O)NC12,295.0338,11.5436,-0.9100,5794.1786,2.6072,98.3522,16.0806,12.0183,0.0000,12.0730,0.0000,41.6239,11.7619,0.0000,0.0000,0.0000,12.0730,5.3168,0.0000,5.1065,40.5797,5.9693,24.5124,0.0000,0.0000,0.0000,0.0000,78.4300,5.0000,3.0000,6.0000,5.0000,0.7848
Cl[C@@H]1[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H]1Cl,103.5880,9.4641,1.7400,416.3144,2.0439,101.3777,0.0000,57.1579,0.0000,0.0000,0.0000,32.6189,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,57.1579,32.6189,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0000,0.0000,3.6444
CSCCC(N)C(=O)O,94.2039,7.2760,-0.2200,80.2014,4.2941,58.6178,12.2251,6.5334,0.0000,0.0000,6.0418,10.5282,18.1827,0.0000,0.0000,0.0000,6.0418,0.0000,0.0000,5.7529,30.0136,5.9693,5.7337,0.0000,0.0000,0.0000,0.0000,63.3200,3.0000,2.0000,4.0000,4.0000,0.1484
O=NN1CCOCC1,80.1075,5.8200,-0.6400,91.3676,1.1630,47.3665,6.6069,0.0000,0.0000,1.1245,5.0089,0.0000,22.7956,5.2859,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,23.9201,6.6069,0.0000,5.0089,0.0000,0.0000,0.0000,41.9000,4.0000,0.0000,4.0000,1.0000,0.0000
OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,304.4343,15.7067,-2.2000,10500.5490,9.7919,113.3664,43.3674,20.4509,0.0000,13.0895,0.0000,0.0000,31.3522,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,84.3827,23.8772,0.0000,0.0000,0.0000,0.0000,0.0000,155.6800,10.0000,4.0000,10.0000,11.0000,-2.0712
CCOCC,11.1194,4.1213,-0.0400,11.2451,3.9600,32.9476,1.1495,0.0000,0.0000,0.0000,0.0000,13.2138,11.6606,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.6606,1.1495,13.2138,0.0000,0.0000,0.0000,0.0000,9.2300,1.0000,0.0000,1.0000,2.0000,1.0368
NCCCCCC(=O)O,80.3722,7.1129,-0.5700,84.6271,7.4300,54.8596,10.7638,1.0275,0.0000,0.0000,6.5448,24.3690,6.4208,0.0000,0.0000,0.0000,6.5448,0.0000,0.0000,0.0000,12.2429,5.9693,24.3690,0.0000,0.0000,0.0000,0.0000,63.3200,3.0000,2.0000,3.0000,5.0000,0.5781
CNN,2.7549,2.7071,-0.0800,2.7549,1.9200,19.5991,0.0000,0.0000,0.0000,1.2830,5.4258,0.0000,5.8427,0.0000,0.0000,0.0000,6.7088,0.0000,0.0000,0.0000,5.8427,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,38.0500,2.0000,2.0000,2.0000,0.0000,-0.9205
CC(=O)N,25.4099,3.5774,-0.5300,3.2451,1.1560,24.6056,5.9072,1.2465,0.0000,0.0000,4.7945,5.7337,0.0000,0.0000,0.0000,0.0000,4.7945,0.0000,0.0000,0.0000,1.2465,5.9072,5.7337,0.0000,0.0000,0.0000,0.0000,43.0900,2.0000,1.0000,2.0000,0.0000,-0.5114
CC(C)CC(N)C(=O)O,98.4761,7.4392,-0.5700,60.4718,3.9684,54.8596,10.5282,1.0275,0.0000,0.0000,13.3446,24.8528,0.0000,0.0000,0.0000,0.0000,6.9237,0.0000,0.0000,0.0000,11.7914,5.7337,18.8835,0.0000,0.0000,0.0000,0.0000,63.3200,3.0000,2.0000,3.0000,3.0000,0.4354
CC(=S)N,25.4099,3.5774,-0.1100,3.2451,123.7247,30.8029,0.0000,5.9276,0.0000,0.0000,12.2179,5.7337,0.0000,0.0000,0.0000,0.0000,12.2179,0.0000,0.0000,4.9885,0.9391,0.0000,5.7337,0.0000,0.0000,0.0000,0.0000,26.0200,1.0000,1.0000,2.0000,0.0000,0.2894
NC(=S)N,25.4099,3.5774,-0.3100,3.2451,8.3726,29.7778,0.0000,6.0926,0.0000,0.0000,17.9515,0.0000,0.0000,0.0000,0.0000,0.0000,17.9515,0.0000,0.0000,5.1124,0.9802,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,52.0400,2.0000,2.0000,3.0000,0.0000,-0.8113
CC(C)(N)C(=O)O,79.4259,6.0774,-0.5700,17.0862,2.1666,42.1297,11.7183,1.1393,0.0000,0.0000,5.5389,18.6267,0.0000,0.0000,0.0000,0.0000,5.5389,0.0000,0.0000,0.0000,11.9031,6.9237,12.6574,0.0000,0.0000,0.0000,0.0000,63.3200,3.0000,2.0000,3.0000,1.0000,-0.1977
[O-]C(=O)CF,666.0000,4.2845,0.4000,9.6515,8.8306,56.6389,22.1408,0.1462,0.0000,0.0000,0.0000,0.0000,4.7945,0.0000,0.0000,0.0000,10.3597,6.6746,0.0000,0.0000,4.9408,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,40.1300,2.0000,0.0000,4.0000,1.0000,-4.2902
CN(C)N=O,34.6292,4.2845,-0.6000,9.6515,3.4000,30.5289,0.0000,0.0000,0.0000,4.9071,1.2317,0.0000,12.0566,5.2859,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.9636,0.0000,0.0000,1.2317,0.0000,0.0000,0.0000,32.6700,3.0000,0.0000,3.0000,1.0000,0.2294
O=C1C=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1,545.7696,14.8281,-0.9200,85969.5218,1.7084,126.9183,13.3446,12.4968,0.0000,0.0000,24.8587,58.3064,0.0000,10.9881,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,12.4968,13.3446,58.3064,10.9881,0.0000,0.0000,0.0000,34.1400,2.0000,0.0000,2.0000,0.0000,4.0574
CSCCC(N)C(=O)O,94.2039,7.2760,-0.2200,80.2014,4.2941,58.6178,12.2251,6.5334,0.0000,0.0000,6.0418,10.5282,18.1827,0.0000,0.0000,0.0000,6.0418,0.0000,0.0000,5.7529,30.0136,5.9693,5.7337,0.0000,0.0000,0.0000,0.0000,63.3200,3.0000,2.0000,4.0000,4.0000,0.1484
COC(=O)C1=CCCN(C)C1,186.5311,8.2676,-0.8300,328.9915,2.0485,66.6333,10.7638,5.5731,0.0000,6.5448,0.0000,6.5448,23.7942,7.3366,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,35.9121,10.7638,6.5448,7.3366,0.0000,0.0000,0.0000,29.5400,3.0000,0.0000,3.0000,2.0000,0.4183
CCO,2.7549,2.7071,-0.0400,2.7549,1.9600,19.8984,1.2613,0.0000,0.0000,0.0000,0.0000,6.6069,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.3678,0.0000,6.6069,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,0.0000,-0.0044
OC=O,10.2647,2.7071,-0.5300,2.7549,1.4700,17.6950,11.2668,1.3217,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.1163,6.4722,0.0000,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,0.0000,-0.2992
CC(=O)O,23.4099,3.5774,-0.5300,3.2451,1.1560,24.0599,10.7638,1.2658,0.0000,0.0000,0.0000,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0604,5.9693,5.1065,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,0.0000,0.0879
Cc1c[nH]c(=O)[nH]c1=O,195.1347,6.8534,-1.3200,104.2009,1.0725,50.5587,0.0000,0.0000,0.0000,7.2655,0.0000,5.5635,0.0000,32.9352,0.0000,0.0000,9.9680,0.0000,0.0000,0.0000,7.2655,0.0000,5.5593,17.4080,0.0000,0.0000,0.0000,65.7200,2.0000,0.0000,4.0000,0.0000,-1.5922
CSCCC(NC(=O)C)C(=O)O,166.5246,9.5605,-0.7100,316.0668,5.0088,75.7192,16.9575,11.7430,0.0000,6.0418,0.0000,17.6876,18.1827,0.0000,0.0000,0.0000,6.0418,0.0000,0.0000,5.7529,34.9367,12.1629,11.7183,0.0000,0.0000,0.0000,0.0000,66.4000,4.0000,2.0000,5.0000,6.0000,0.3228
O=c1[nH]ccc(=O)[nH]1,146.6664,5.9831,-1.3200,64.0525,0.8412,44.1937,0.0000,0.0000,0.0000,6.8142,0.0000,0.0000,0.0000,32.5850,0.0000,0.0000,11.0503,0.0000,0.0000,0.0000,6.8142,0.0000,0.0000,21.5346,0.0000,0.0000,0.0000,65.7200,2.0000,0.0000,4.0000,0.0000,-1.9006
CCCCCC=O,36.6898,5.5355,-0.3300,35.5096,5.6700,44.7255,1.0378,4.7945,0.0000,0.0000,0.0000,31.9694,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,1.0378,31.9694,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,4.0000,1.7506
CO,2.0000,2.0000,-0.0400,2.0000,-27.0400,13.5335,1.3172,0.0000,0.0000,0.0000,0.0000,0.0000,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.4237,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,0.0000,-0.3915
CC(C)O,8.0000,3.5774,-0.0400,3.2451,1128.9600,26.2634,1.2054,0.0000,0.0000,0.0000,0.0000,18.1342,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.3119,0.0000,13.0277,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,0.0000,0.3811
CC(=O)C,22.6550,3.5774,-0.3300,3.2451,6.8840,25.6307,1.2054,4.7945,0.0000,0.0000,0.0000,12.7070,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,1.2054,12.7070,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,0.0000,0.5893
ClC(Cl)Cl,8.0000,3.5774,0.8700,3.2451,13.2595,39.6490,0.0000,27.4973,0.0000,0.0000,0.0000,0.5508,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,27.4973,0.5508,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.0000,0.0000,1.9864
ClC(Cl)(Cl)C(Cl)(Cl)Cl,61.5098,7.0000,1.7400,21.3061,3.0483,76.9238,0.0000,61.7972,0.0000,0.0000,0.0000,3.5256,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,61.7972,3.5256,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0000,1.0000,3.7268
CC[N+](CC)(CC)CC,666.0000,7.3284,0.6900,93.4099,3.1912,82.4074,6.9975,0.0000,0.0000,0.0000,0.0000,26.1790,25.2542,0.0000,0.0000,0.0000,6.9237,0.0000,0.0000,0.0000,25.3280,0.0000,26.1790,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,2.0000,4.0000,-1.1252
OC(=O)CS,40.1577,4.2845,-0.1800,9.6515,3.8200,35.2150,10.7638,6.7159,0.0000,0.0000,0.0000,0.0000,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.7529,10.8641,5.9693,0.0000,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,3.0000,1.0000,0.0008
CN(C)C=O,33.8743,4.2845,-0.5300,9.6515,3.4700,31.3905,6.4101,1.1906,0.0000,4.7945,0.0000,0.0000,11.9476,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,17.9327,6.4101,0.0000,0.0000,0.0000,0.0000,0.0000,20.3100,2.0000,0.0000,2.0000,1.0000,-0.2956
CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(O)C#C,583.0049,15.5352,-1.0700,148000.4910,1.7524,132.9152,12.2066,6.4208,0.0000,0.0000,23.0839,61.5433,0.0000,11.2154,0.0000,11.5215,0.0000,0.0000,0.0000,0.0000,19.2650,5.7832,55.1225,11.2154,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,0.0000,3.4655
OCC(O)C(O)C(O)C(O)CO,104.6059,9.7236,-0.2400,358.7532,3.0154,69.3294,35.6348,0.0000,0.0000,0.0000,0.0000,18.3750,10.2131,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,64.2228,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,121.3800,6.0000,6.0000,6.0000,5.0000,-3.5854
O=C1NC2NC(=O)NC(=O)C2N1,275.8669,8.7152,-1.7900,696.0872,0.8652,66.8714,16.5408,16.6754,0.0000,21.6513,0.0000,7.2094,0.0000,0.0000,0.0000,0.0000,21.6513,10.6336,0.0000,0.0000,23.8848,5.9072,0.0000,0.0000,0.0000,0.0000,0.0000,99.3300,7.0000,4.0000,7.0000,0.0000,-2.1667
NC(CC(=O)N)C(=O)O,128.2647,7.4392,-1.1000,60.4718,3.4797,51.6311,16.6710,12.4627,0.0000,0.0000,9.9011,6.8627,0.0000,0.0000,0.0000,0.0000,9.9011,0.0000,0.0000,0.0000,22.9909,11.8765,1.1291,0.0000,0.0000,0.0000,0.0000,106.4100,5.0000,3.0000,5.0000,3.0000,-1.7293
CCCO,5.2451,3.4142,-0.0400,6.8548,1.9600,26.2634,1.2054,0.0000,0.0000,0.0000,0.0000,13.0277,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.3119,0.0000,13.0277,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,1.0000,0.3827
Nc1cc[nH]c(=O)n1,157.8576,5.9831,-1.3200,64.0525,0.8412,45.3721,0.0000,6.0664,0.0000,6.7949,0.0000,0.0000,5.8179,21.8985,0.0000,0.0000,10.8018,6.0664,0.0000,0.0000,6.7949,0.0000,0.0000,16.9145,0.0000,0.0000,0.0000,71.7700,2.0000,1.0000,4.0000,0.0000,-1.1298
CCCCO,11.1194,4.1213,-0.0400,11.2451,3.9600,32.6283,1.1495,0.0000,0.0000,0.0000,0.0000,19.4485,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.2560,0.0000,19.4485,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,2.0000,0.7698
CCCCCO,15.9001,4.8284,-0.0400,20.9863,3.9600,38.9933,1.0936,0.0000,0.0000,0.0000,0.0000,25.8693,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.2002,0.0000,25.8693,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,3.0000,1.1569
CC(Cl)(Cl)Cl,20.3645,4.5000,0.8700,3.6096,52.9974,46.0140,0.0000,26.9944,0.0000,0.0000,0.0000,12.0958,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,26.9944,0.4949,0.0000,11.6009,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.0000,0.0000,2.3735
CC[N+](CC)(CC)CC,666.0000,7.3284,0.4400,93.4099,3.0189,75.7764,7.3616,0.0000,0.0000,0.0000,0.0000,26.1790,25.2542,0.0000,0.0000,0.0000,6.9237,0.0000,0.0000,0.0000,25.6921,0.0000,26.1790,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,2.0000,4.0000,-1.1252
CC(C)C(N)C(=O)O,78.0649,6.7321,-0.5700,39.3681,1.9303,48.4947,11.7183,1.0834,0.0000,0.0000,11.7755,18.8109,0.0000,0.0000,0.0000,0.0000,6.0418,0.0000,0.0000,0.0000,11.8472,6.9237,12.8416,0.0000,0.0000,0.0000,0.0000,63.3200,3.0000,2.0000,3.0000,2.0000,0.0483
CC(O)C(N)C(=O)O,78.9197,6.7321,-0.6100,39.3681,1.9021,46.9240,16.8678,6.0418,0.0000,0.0000,6.9237,11.3569,0.0000,0.0000,0.0000,0.0000,6.9237,0.0000,0.0000,0.0000,23.1907,5.9693,5.1065,0.0000,0.0000,0.0000,0.0000,83.5500,4.0000,3.0000,4.0000,2.0000,-1.2239
Nc1[nH]cnc2ncnc12,282.4134,6.9747,-1.6500,372.4221,0.5398,56.6755,0.0000,4.9840,0.0000,23.4630,0.0000,0.0000,5.8179,9.9680,0.0000,6.7090,5.8179,4.9840,0.0000,0.0000,23.4630,0.0000,0.0000,9.9680,0.0000,6.7090,0.0000,80.4800,1.0000,1.0000,5.0000,0.0000,-0.5952
CCC(C)C(N)C(=O)O,100.4761,7.4392,-0.5700,75.5814,2.4636,54.8596,11.7183,1.0275,0.0000,0.0000,11.7755,25.2318,0.0000,0.0000,0.0000,0.0000,6.0418,0.0000,0.0000,0.0000,11.7914,6.9237,19.2625,0.0000,0.0000,0.0000,0.0000,63.3200,3.0000,2.0000,3.0000,3.0000,0.4354
NC(CCCNC(=N)N)C(=O)O,165.4212,9.5605,-1.3000,312.6461,5.4822,70.4347,10.7638,7.0250,5.9596,5.4093,10.8402,19.3864,5.3168,0.0000,0.0000,0.0000,16.2495,0.0000,0.0000,0.0000,23.5571,5.9693,12.9656,0.0000,0.0000,0.0000,0.0000,125.2200,6.0000,5.0000,6.0000,6.0000,-1.3444
C,0.0000,0.0000,0.0000,0.0000,0.0000,8.7393,0.0000,0.0000,0.0000,0.0000,0.0000,1.3126,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.3126,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.6331
CBr,2.0000,2.0000,0.4800,2.0000,0.5633,22.6068,0.0000,0.8438,0.0000,0.0000,0.0000,0.0000,15.9299,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.8438,15.9299,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,1.0111
CC,0.0000,2.0000,0.0000,2.0000,0.0000,15.1042,0.0000,0.0000,0.0000,0.0000,0.0000,8.1805,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,8.1805,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0202
C=C,0.0000,2.0000,-0.2600,2.0000,-6.1062,14.4146,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,7.8357,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,7.8357,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.8022
C#C,4.7549,2.0000,-0.4400,2.0000,-4.7127,14.1034,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,7.6801,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.2494
CCl,2.0000,2.0000,0.2900,2.0000,1.7383,19.0425,0.0000,1.0587,0.0000,0.0000,0.0000,0.0000,11.6009,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0587,11.6009,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,0.8550
CI,2.0000,2.0000,0.7300,2.0000,0.0999,28.0011,0.0000,0.4798,0.0000,0.0000,0.0000,0.0000,22.5909,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.4798,22.5909,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,1.0512
CN,2.0000,2.0000,-0.0400,2.0000,-27.0400,14.0791,0.0000,0.0000,0.0000,0.0000,1.2978,0.0000,5.7337,0.0000,0.0000,0.0000,1.2978,0.0000,0.0000,0.0000,5.7337,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,26.0200,1.0000,1.0000,1.0000,0.0000,-0.4251
C#N,6.7549,2.0000,-0.5100,2.0000,-4.4708,13.1318,0.0000,0.0000,1.2978,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.2619,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,23.7900,1.0000,0.0000,1.0000,0.0000,0.1353
CS,2.0000,2.0000,0.3500,2.0000,1.2071,19.8943,0.0000,1.0098,0.0000,0.0000,0.0000,0.0000,12.6288,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0098,12.6288,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,0.5460
BrCBr,2.7549,2.7071,0.9600,2.7549,2.9600,36.4743,0.0000,20.1693,0.0000,0.0000,0.0000,0.0000,0.3751,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,20.1693,0.3751,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,0.0000,1.7337
CCBr,2.7549,2.7071,0.4800,2.7549,2.4800,28.9717,0.0000,0.7880,0.0000,0.0000,0.0000,5.3301,15.9299,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.7880,15.9299,0.0000,5.3301,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,1.3982
ClCBr,4.7549,2.7071,0.7700,2.7549,2.7700,32.9101,0.0000,16.3902,0.0000,0.0000,0.0000,0.0000,0.5899,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.3902,0.5899,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,0.0000,1.5776
CCC,0.0000,2.7071,0.0000,2.7549,0.0000,21.4691,0.0000,0.0000,0.0000,0.0000,0.0000,14.5454,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,14.5454,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.4073
CC#C,21.5098,2.7071,-0.4400,2.7549,1.5600,20.4684,0.0000,0.0000,0.0000,0.0000,0.0000,6.4233,0.0000,0.0000,0.0000,7.1213,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.4233,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.6365
CCCl,2.7549,2.7071,0.2900,2.7549,2.2900,25.4075,0.0000,1.0028,0.0000,0.0000,0.0000,5.8800,11.6009,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0028,11.6009,0.0000,5.8800,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,1.2421
ClC=C,10.2647,2.7071,0.0300,2.7549,2.0300,24.7179,0.0000,6.5789,0.0000,0.0000,0.0000,0.0000,0.0000,6.5380,0.0000,0.0000,0.0000,0.0000,0.0000,6.5789,0.0000,0.0000,0.0000,6.5380,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,1.3687
CCI,2.7549,2.7071,0.7300,2.7549,2.7300,34.3660,0.0000,0.4239,0.0000,0.0000,0.0000,4.4276,22.5909,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.4239,22.5909,0.0000,4.4276,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,1.4383
CCN,2.7549,2.7071,-0.0400,2.7549,1.9600,20.4441,0.0000,0.0000,0.0000,0.0000,1.2419,6.5448,5.7337,0.0000,0.0000,0.0000,1.2419,0.0000,0.0000,0.0000,5.7337,0.0000,6.5448,0.0000,0.0000,0.0000,0.0000,26.0200,1.0000,1.0000,1.0000,0.0000,-0.0380
CC#N,24.2647,2.7071,-0.5100,2.7549,1.4900,19.4968,0.0000,0.0000,1.2419,0.0000,0.0000,6.0692,0.0000,0.0000,0.0000,5.2619,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0692,0.0000,0.0000,0.0000,0.0000,23.7900,1.0000,0.0000,1.0000,0.0000,0.5224
CC=O,10.2647,2.7071,-0.3300,2.7549,1.6700,19.2657,1.2613,4.7945,0.0000,0.0000,0.0000,6.2862,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,1.2613,6.2862,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,0.0000,0.2022
CCS,2.7549,2.7071,0.3500,2.7549,2.3500,26.2593,0.0000,0.9539,0.0000,0.0000,0.0000,5.7529,12.6288,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.9539,12.6288,0.0000,5.7529,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,0.9331
ClCCl,2.7549,2.7071,0.5800,2.7549,2.5800,29.3458,0.0000,16.9401,0.0000,0.0000,0.0000,0.0000,0.8047,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.9401,0.8047,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,0.0000,1.4215
ICI,2.7549,2.7071,1.4600,2.7549,3.4600,47.2629,0.0000,25.0252,0.0000,0.0000,0.0000,0.0000,-0.3531,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,25.0252,-0.3531,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,0.0000,1.8139
NC=O,12.2647,2.7071,-0.5300,2.7549,1.4700,18.2407,6.4101,1.3024,0.0000,0.0000,4.7945,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,0.0000,0.0000,0.0000,1.3024,6.4101,0.0000,0.0000,0.0000,0.0000,0.0000,43.0900,2.0000,1.0000,2.0000,0.0000,-0.8985
S=C=S,23.7744,2.7071,0.2200,2.7549,2.2200,29.4568,0.0000,17.2389,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.5320,0.7069,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,0.0000,1.0181
CN=O,12.2647,2.7071,-0.4000,2.7549,1.6000,18.4340,0.0000,0.0000,0.0000,0.0000,1.3024,0.0000,4.9071,5.1769,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.9071,0.0000,0.0000,1.3024,0.0000,0.0000,0.0000,29.4300,2.0000,0.0000,2.0000,0.0000,0.3826
CSC,2.7549,2.7071,0.3500,2.7549,2.3500,25.2273,0.0000,0.9539,0.0000,0.0000,0.0000,0.0000,18.0177,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.9539,18.0177,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,0.9792
#
#  Original k3 value was 1.96.  Differences may be due to the presence of cycles
#   in the graph (old code finds no paths of length 3)
C1CO1,7.5098,2.1213,-0.0400,8.7549,0.003400,19.2119,1.2613,0.0000,0.0000,0.0000,0.0000,0.0000,11.3437,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.3437,1.2613,0.0000,0.0000,0.0000,0.0000,0.0000,12.5300,1.0000,0.0000,1.0000,0.0000,0.0166
BrC(Br)Br,8.0000,3.5774,1.4400,3.2451,9.8767,50.3419,0.0000,34.5056,0.0000,0.0000,0.0000,-0.0936,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,34.5056,-0.0936,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.0000,0.0000,2.4547
CC(C)Br,8.0000,3.5774,0.4800,3.2451,23.5772,35.3367,0.0000,0.7321,0.0000,0.0000,0.0000,27.6809,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.7321,15.9299,0.0000,11.7509,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,1.7837
ClC(Cl)Br,10.7549,3.5774,1.0600,3.2451,11.5570,43.2133,0.0000,31.2764,0.0000,0.0000,0.0000,0.3360,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,31.2764,0.3360,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.0000,0.0000,2.1425
CC(C)C,4.7549,3.5774,0.0000,3.2451,0.0000,27.8341,0.0000,0.0000,0.0000,0.0000,1.1450,19.7654,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,19.7654,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.6533
CC(C)Cl,8.0000,3.5774,0.2900,3.2451,45.3126,31.7724,0.0000,0.9469,0.0000,0.0000,0.0000,23.9018,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.9469,11.6009,0.0000,12.3008,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,1.6276
CC(C)I,8.0000,3.5774,0.7300,3.2451,15.3324,40.7310,0.0000,0.3680,0.0000,0.0000,0.0000,33.4392,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.3680,22.5909,0.0000,10.8484,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,1.8238
CC(C)N,8.0000,3.5774,-0.0400,3.2451,1128.9600,26.8090,0.0000,0.0000,0.0000,0.0000,1.1860,18.6992,0.0000,0.0000,0.0000,0.0000,1.1860,0.0000,0.0000,0.0000,5.7337,0.0000,12.9656,0.0000,0.0000,0.0000,0.0000,26.0200,1.0000,1.0000,1.0000,0.0000,0.3475
CC(Cl)Cl,8.7549,3.5774,0.5800,3.2451,19.1460,35.7107,0.0000,16.4372,0.0000,0.0000,0.0000,12.3498,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.4372,0.7488,0.0000,11.6009,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,0.0000,1.8070
ClC(=C)Cl,23.4099,3.5774,0.3200,3.2451,39.4763,35.0211,0.0000,18.1799,0.0000,0.0000,0.0000,0.0000,0.0000,5.2403,0.0000,0.0000,0.0000,0.0000,0.0000,18.1799,0.0000,0.0000,0.0000,5.2403,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,0.0000,1.9352
CC(F)F,8.7549,3.5774,-0.1400,3.2451,70.1865,23.4353,10.8159,0.0000,0.0000,0.0000,0.0000,5.6957,0.0000,0.0000,0.0000,0.0000,0.0000,10.8159,0.0000,0.0000,1.3053,0.0000,4.3904,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,0.0000,1.2684
FC(=C)F,23.4099,3.5774,-0.4000,3.2451,3.6000,22.7457,10.9694,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,7.3859,0.0000,0.0000,0.0000,10.9694,0.0000,0.0000,0.0000,0.0000,0.0000,7.3859,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,0.0000,1.3966
FC(Cl)Cl,10.7549,3.5774,0.5100,3.2451,22.0033,33.5113,11.6009,9.4805,0.0000,0.0000,0.0000,0.8290,0.0000,0.0000,0.0000,0.0000,0.0000,11.6009,0.0000,9.4805,0.8290,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.0000,0.0000,1.7171
FC(F)Cl,10.7549,3.5774,0.1500,3.2451,126.3722,27.3736,10.2750,4.3904,0.0000,0.0000,0.0000,1.1072,0.0000,0.0000,0.0000,0.0000,0.0000,10.2750,0.0000,4.3904,1.1072,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.0000,0.0000,1.4478
FC(F)F,8.0000,3.5774,-0.2100,3.2451,25.3320,21.2359,15.4600,0.0000,0.0000,0.0000,0.0000,1.3854,0.0000,0.0000,0.0000,0.0000,0.0000,15.4600,0.0000,0.0000,1.3854,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.0000,0.0000,1.1785
CN(C)C,8.0000,3.5774,-0.0400,3.2451,1128.9600,27.2290,0.0000,0.0000,0.0000,1.1860,0.0000,0.0000,18.9953,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,20.1813,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.2400,1.0000,0.0000,1.0000,0.0000,0.1778
C[N+](=O)[O-],25.4099,3.5774,-0.6000,3.2451,0.6222,23.3922,0.0000,0.0000,0.0000,1.3069,0.0000,0.0000,4.9071,10.1306,0.0000,0.0000,1.3069,0.0000,0.0000,0.0000,4.9071,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,43.1400,3.0000,0.0000,3.0000,0.0000,-0.2481
#
#  Original k3 value was 0.4702.  Differences may be due to the presence of cycles
#   in the graph (old code finds no paths of length 3)
#
CC1CO1,22.4644,2.9916,-0.0400,14.0000,0.2062,25.5768,1.2054,0.0000,0.0000,0.0000,0.0000,12.7108,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.3437,1.2054,6.1040,0.0000,0.0000,0.0000,0.0000,12.5300,1.0000,0.0000,1.0000,0.0000,0.4021
FC(F)(F)Br,22.3645,4.5000,0.2700,3.6096,301.8228,35.1034,13.8664,4.3904,0.0000,0.0000,0.0000,0.9166,0.0000,0.0000,0.0000,0.0000,0.0000,13.8664,0.0000,4.3904,0.9166,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.0000,0.0000,1.9011
CC(C)(C)N,19.1194,4.5000,-0.0400,3.6096,9507.9600,33.1740,0.0000,0.0000,0.0000,0.0000,5.5389,20.7113,0.0000,0.0000,0.0000,0.0000,5.5389,0.0000,0.0000,0.0000,1.1302,0.0000,19.5811,0.0000,0.0000,0.0000,0.0000,26.0200,1.0000,1.0000,1.0000,0.0000,0.7346
CC(C)(C)O,19.1194,4.5000,-0.0400,3.6096,9507.9600,32.6283,5.6011,0.0000,0.0000,0.0000,0.0000,20.1035,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.7506,0.0000,18.9540,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,0.0000,0.7682
CC(F)(F)Cl,23.1194,4.5000,0.1500,3.6096,852.5944,33.7385,9.7721,4.3904,0.0000,0.0000,0.0000,12.6523,0.0000,0.0000,0.0000,0.0000,0.0000,9.7721,0.0000,4.3904,1.0513,0.0000,11.6009,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.0000,0.0000,1.8349
FC(Cl)(Cl)Cl,22.3645,4.5000,0.8000,3.6096,58.8000,43.8146,11.6009,27.2482,0.0000,0.0000,0.0000,0.5750,0.0000,0.0000,0.0000,0.0000,0.0000,11.6009,0.0000,27.2482,0.5750,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.0000,0.0000,2.2836
FC(F)(Cl)Cl,23.1194,4.5000,0.4400,3.6096,136.5392,37.6769,9.2313,15.9914,0.0000,0.0000,0.0000,0.8533,0.0000,0.0000,0.0000,0.0000,0.0000,9.2313,0.0000,15.9914,0.8533,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.0000,0.0000,2.0143
FC(F)(F)Cl,22.3645,4.5000,0.0800,3.6096,2758.0800,31.5391,14.4163,4.3904,0.0000,0.0000,0.0000,1.1315,0.0000,0.0000,0.0000,0.0000,0.0000,14.4163,0.0000,4.3904,1.1315,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.0000,0.0000,1.7450
FC(F)(F)F,19.1194,4.5000,-0.2800,3.6096,140.3731,25.4014,19.6013,0.0000,0.0000,0.0000,0.0000,1.4097,0.0000,0.0000,0.0000,0.0000,0.0000,19.6013,0.0000,0.0000,1.4097,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.0000,0.0000,1.4757
CCC(C)(C)C,29.7932,5.2071,0.0000,12.1648,4.0000,40.5640,0.0000,0.0000,0.0000,0.0000,1.0332,32.6070,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,32.6070,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,2.4275
CC(C)(C)CO,33.6933,5.2071,-0.0400,12.1648,3.9600,38.9933,6.6069,0.0000,0.0000,0.0000,1.0936,18.9540,5.4150,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,12.0219,0.0000,18.9540,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,1.0000,1.0158
CCC(C)(C)O,33.6933,5.2071,-0.0400,12.1648,3.9600,38.9933,5.6011,0.0000,0.0000,0.0000,0.0000,26.4685,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.6947,0.0000,25.3748,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,1.0000,1.1553
ClC(Cl)(Cl)C=O,54.3038,5.2071,0.5400,12.1648,4.5400,50.1755,6.2862,31.7890,0.0000,0.0000,0.0000,0.4995,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,27.9964,4.2920,6.2862,0.0000,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,4.0000,1.0000,1.5555
FC(F)(F)CCl,38.5481,5.2071,0.0800,12.1648,4.0800,37.9041,14.9571,5.8800,0.0000,0.0000,0.0000,1.0756,4.3904,0.0000,0.0000,0.0000,0.0000,14.9571,0.0000,5.8800,5.4660,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.0000,1.0000,1.7875
OCC(F)(F)F,38.5481,5.2071,-0.2500,12.1648,3.7500,32.3950,21.5640,0.0000,0.0000,0.0000,0.0000,1.3341,4.3904,0.0000,0.0000,0.0000,0.0000,14.9571,0.0000,0.0000,12.3314,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,4.0000,1.0000,0.5410
CC(=O)C(C)(C)C,73.9161,6.0774,-0.3300,17.0862,2.3755,44.7255,5.7832,5.4150,0.0000,0.0000,1.0378,25.5657,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.4150,5.7832,25.5657,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,1.0000,1.6095
CC(C)(C)C(=O)O,75.8163,6.0774,-0.5300,17.0862,2.2013,43.1548,11.7183,1.0982,0.0000,0.0000,5.9693,19.2625,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8927,6.9237,19.2625,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,1.0000,1.1081
CC(Cl)(Cl)C(=O)O,80.6710,6.0774,0.0500,17.0862,2.7112,51.0314,10.7638,21.0408,0.0000,0.0000,0.0000,12.3030,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.7075,9.8300,5.9693,11.6009,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,4.0000,1.0000,1.2618
ClC(Cl)C(Cl)(Cl)Cl,51.5907,6.0774,1.4500,17.0862,3.9869,66.6205,0.0000,51.2400,0.0000,0.0000,0.0000,3.7796,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,51.2400,3.7796,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.0000,1.0000,3.1603
OC(=O)C(Cl)(Cl)Cl,80.6710,6.0774,0.3400,17.0862,2.9709,54.9697,10.7638,32.1009,0.0000,0.0000,0.0000,0.5040,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,28.3084,9.0911,5.9693,0.0000,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,5.0000,1.0000,1.4412
OC(=O)C(F)(F)F,80.6710,6.0774,-0.7400,17.0862,2.0205,36.5566,24.6512,6.1763,0.0000,0.0000,0.0000,1.3386,0.0000,0.0000,0.0000,0.0000,0.0000,13.8874,0.0000,0.0000,12.3095,5.9693,0.0000,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,5.0000,1.0000,0.6333
[O-][N+](=O)C(Cl)(Cl)Cl,82.6710,6.0774,0.2700,17.0862,2.9080,54.3020,0.0000,27.1184,0.0000,0.5451,0.0000,4.9233,0.0000,16.8082,0.0000,0.0000,0.5451,0.0000,0.0000,27.1184,4.9233,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,43.1400,3.0000,0.0000,6.0000,1.0000,1.4498
FC(F)(Cl)C(Cl)(Cl)Cl,67.0196,7.0000,1.0200,21.3061,2.5339,64.6483,9.7721,39.1932,0.0000,0.0000,0.0000,4.0820,0.0000,0.0000,0.0000,0.0000,0.0000,9.7721,0.0000,39.1932,4.0820,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0000,1.0000,3.1882
FC(Cl)(Cl)C(F)(Cl)Cl,67.0196,7.0000,1.0200,21.3061,2.5339,64.6483,16.1881,31.9827,0.0000,0.0000,0.0000,4.8766,0.0000,0.0000,0.0000,0.0000,0.0000,16.1881,0.0000,31.9827,4.8766,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0000,1.0000,3.1882
FC(F)(Cl)C(F)(Cl)Cl,67.5098,7.0000,0.6600,21.3061,2.2864,58.5106,27.7890,20.3818,0.0000,0.0000,0.0000,5.9494,0.0000,0.0000,0.0000,0.0000,0.0000,27.7890,0.0000,20.3818,5.9494,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0000,1.0000,2.9189
FC(F)(Cl)C(F)(F)Cl,67.0196,7.0000,0.3000,21.3061,2.0461,52.3729,32.9740,8.7808,0.0000,0.0000,0.0000,6.2276,0.0000,0.0000,0.0000,0.0000,0.0000,32.9740,0.0000,8.7808,6.2276,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0000,1.0000,2.6496
FC(F)(F)C(F)(F)Cl,65.4099,7.0000,-0.0600,21.3061,1.8137,46.2351,30.1539,4.3904,0.0000,0.0000,0.0000,7.3004,0.0000,0.0000,0.0000,0.0000,0.0000,30.1539,0.0000,4.3904,7.3004,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0000,1.0000,2.3803
FC(F)(F)C(F)(F)F,61.5098,7.0000,-0.4200,21.3061,1.5900,40.0974,28.1284,0.0000,0.0000,0.0000,0.0000,7.5786,0.0000,0.0000,0.0000,0.0000,0.0000,28.1284,0.0000,0.0000,7.5786,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0000,1.0000,2.1110
CC1(C)C2CCC1(C)C(=O)C2,216.9127,8.2760,-0.3300,358.4046,0.6048,68.1736,5.7832,6.4208,0.0000,0.0000,11.6442,37.4016,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.4208,5.7832,37.4016,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,0.0000,2.3837
O=C1NC(=O)C(O)(C2(O)C(=O)NC(=O)NC2=O)C(=O)N1,503.2843,15.2925,-2.8600,18453.0507,1.4219,108.0392,41.8182,31.9747,0.0000,22.6400,0.0000,6.4998,0.0000,0.0000,0.0000,0.0000,22.6400,10.8257,0.0000,0.0000,48.0636,21.4034,0.0000,0.0000,0.0000,0.0000,0.0000,191.0000,12.0000,6.0000,12.0000,1.0000,-4.8194
CC(C)(CO)[N+](=O)[O-],96.7017,6.7845,-0.6400,38.3367,1.4579,47.2813,6.6069,0.0000,0.0000,1.1438,0.0000,16.9536,5.5389,12.1310,0.0000,0.0000,1.1438,0.0000,0.0000,0.0000,17.0691,0.0000,12.0303,0.0000,0.0000,0.0000,0.0000,63.3700,4.0000,1.0000,4.0000,2.0000,-0.1130
#
#  OELib gets the hybridizations here catastrophically wrong, Hall-Kier Alpha changed
#   kappa3 changed,logp changed
#
CC(Cl)C(Cl)(Cl)C(O)O,81.8135,7.6547,0.7900,54.4650,2.4773,68.3323,11.3966,23.9018,0.0000,0.0000,0.0000,17.0997,0.0000,4.3334,0.0000,0.0000,0.0000,0.0000,0.0000,23.9018,16.8953,0.0000,11.6009,0.0000,0.0000,0.0000,0.0000,40.4600,2.0000,2.0000,5.0000,2.0000,1.0953
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,296.0719,12.3449,-1.3900,2793.4020,1.8141,94.9671,18.1477,11.4697,0.0000,10.8257,10.7017,39.0278,0.0000,0.0000,0.0000,0.0000,10.8257,5.3168,0.0000,0.0000,11.4697,12.8309,39.0278,0.0000,0.0000,0.0000,0.0000,75.2700,5.0000,2.0000,5.0000,4.0000,1.1670
CCC1(C(C)C)C(=O)NC(=O)NC1=O,276.4322,10.9307,-1.3900,959.9066,1.2854,82.2372,18.1477,11.5814,0.0000,10.8257,10.7017,26.1862,0.0000,0.0000,0.0000,0.0000,10.8257,5.3168,0.0000,0.0000,11.5814,12.8309,26.1862,0.0000,0.0000,0.0000,0.0000,75.2700,5.0000,2.0000,5.0000,2.0000,0.3928
CC(C)C1(CC=C)C(=O)NC(=O)NC1=O,313.5592,11.6378,-1.6500,1588.1152,1.6460,87.9126,17.8029,11.5256,0.0000,10.8257,10.7017,19.7654,0.0000,12.4968,0.0000,0.0000,10.8257,5.3168,0.0000,0.0000,11.5256,12.4861,19.7654,12.4968,0.0000,0.0000,0.0000,75.2700,5.0000,2.0000,5.0000,3.0000,0.5619
CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,327.1388,12.3449,-1.6500,2466.4300,2.1269,94.2775,15.4963,16.0486,0.0000,11.9383,7.1587,24.5599,0.0000,12.4968,0.0000,0.0000,11.9383,4.7945,0.0000,0.0000,16.0486,10.7017,24.5599,12.4968,0.0000,0.0000,0.0000,75.2700,5.0000,2.0000,5.0000,4.0000,0.9490
CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,336.3977,13.0520,-1.2300,4566.5379,2.3863,106.8397,12.4861,16.4232,0.0000,9.9070,18.1251,32.6070,0.0000,12.4968,0.0000,0.0000,9.9070,0.0000,0.0000,5.3168,11.1064,12.4861,32.6070,12.4968,0.0000,0.0000,0.0000,58.2000,4.0000,2.0000,5.0000,5.0000,1.5010
CCCCC1(CC)C(=O)NC(=O)NC1=O,279.0426,11.4747,-1.3900,1891.1611,2.0047,88.6022,15.6202,17.5573,0.0000,6.7010,5.9072,38.0220,0.0000,0.0000,0.0000,0.0000,6.7010,6.0311,0.0000,0.0000,17.5573,9.5891,38.0220,0.0000,0.0000,0.0000,0.0000,75.2700,5.0000,2.0000,5.0000,4.0000,0.9210
ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl,234.1462,8.8094,1.2200,233.0604,1.4996,93.6336,0.0000,56.4683,0.0000,0.0000,0.0000,-0.4346,0.0000,25.9989,0.0000,0.0000,0.0000,0.0000,0.0000,56.4683,-0.4346,0.0000,0.0000,25.9989,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0000,0.0000,4.5523
CC(CO)(CO)[N+](=O)[O-],106.3804,7.4916,-0.6800,74.3707,1.6167,52.0755,13.2138,0.0000,0.0000,1.1484,0.0000,10.0298,10.6455,12.1310,0.0000,0.0000,1.1484,0.0000,0.0000,0.0000,28.7825,0.0000,5.1065,0.0000,0.0000,0.0000,0.0000,83.6000,5.0000,2.0000,5.0000,3.0000,-1.1376
CCC(C)(O)CC,42.1417,5.9142,-0.0400,26.8387,2.6311,45.3582,5.6011,0.0000,0.0000,0.0000,0.0000,32.8334,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.6388,0.0000,31.7956,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,2.0000,1.5424
CCC(C)(O)C#C,79.5983,5.9142,-0.4800,26.8387,2.2446,44.3574,5.6011,0.0000,0.0000,0.0000,0.0000,24.8744,0.0000,0.0000,0.0000,6.9582,0.0000,0.0000,0.0000,0.0000,12.0244,0.0000,18.4511,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,1.0000,0.7716
COC(N)(OC)OC,54.0391,6.6213,-0.1600,52.2834,1.7506,48.5146,19.9533,0.0000,0.0000,0.0000,6.0971,1.1438,14.2106,0.0000,0.0000,0.0000,6.0971,0.0000,0.0000,0.0000,15.3544,19.9533,0.0000,0.0000,0.0000,0.0000,0.0000,53.7100,4.0000,1.0000,4.0000,3.0000,-0.5044
OC(=O)CC(O)(C(=O)O)CC(=O)O,219.1027,10.6463,-1.6300,333.9635,3.5182,72.2255,37.3981,17.9482,0.0000,0.0000,0.0000,11.7727,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,38.5034,17.9079,10.7076,0.0000,0.0000,0.0000,0.0000,132.1300,7.0000,4.0000,7.0000,5.0000,-1.2545
CCCC(C)(COC(=O)N)COC(=O)NC(C)C,278.4961,14.1818,-1.4600,4656.1231,7.7550,108.1935,24.4184,5.4234,0.0000,6.0932,11.4014,43.7814,10.1519,0.0000,0.0000,0.0000,10.8878,13.0170,0.0000,0.0000,20.8921,11.4014,38.4646,0.0000,0.0000,0.0000,0.0000,90.6500,6.0000,2.0000,6.0000,10.0000,2.0047
CC1=CC(=O)CC(C)(C)C1,171.3952,7.7760,-0.5900,106.4563,1.6931,62.1249,5.7832,6.4208,0.0000,0.0000,6.4208,29.6301,0.0000,6.9461,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.4208,5.7832,29.6301,6.9461,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,0.0000,2.3068
N#CC(C)(C)/N=N/C(C)(C)C#N,233.7629,9.8284,-1.4200,262.4342,3.6763,72.5258,0.0000,0.0000,6.9315,0.0000,10.6532,37.2166,0.0000,0.0000,0.0000,10.8008,0.0000,0.0000,0.0000,0.0000,11.1835,0.0000,26.0331,10.6532,0.0000,0.0000,0.0000,72.3000,4.0000,0.0000,4.0000,2.0000,2.0220
CC(=CCCC(C)(O)C=C)C,150.2557,8.9058,-0.5600,169.8532,5.8637,69.4388,5.6011,0.0000,0.0000,0.0000,0.0000,37.0239,0.0000,20.2348,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.6771,0.0000,30.9479,20.2348,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,4.0000,2.6548
BrCC(Br)Br,18.8548,4.2845,1.4400,9.6515,5.4400,56.7068,0.0000,24.9965,0.0000,0.0000,0.0000,-0.1495,15.9299,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,24.9965,15.7804,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.0000,1.0000,2.4972
CC(Br)CBr,18.8548,4.2845,0.9600,9.6515,4.9600,49.2042,0.0000,5.5934,0.0000,0.0000,0.0000,31.8599,4.8272,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.5934,20.7571,0.0000,15.9299,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,1.0000,2.1617
CCC(C)C,14.0000,4.2845,0.0000,9.6515,4.0000,34.1990,0.0000,0.0000,0.0000,0.0000,1.0891,26.1862,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,26.1862,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,2.0404
CC(=C)C=C,48.3038,4.2845,-0.5200,9.6515,3.4800,32.8198,0.0000,0.0000,0.0000,0.0000,0.0000,6.5789,0.0000,19.3171,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.5789,19.3171,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,1.7455
CC(C)CN,17.6096,4.2845,-0.0400,9.6515,3.9600,33.1740,0.0000,0.0000,0.0000,0.0000,7.6749,12.8416,5.7337,0.0000,0.0000,0.0000,1.1302,0.0000,0.0000,0.0000,5.7337,0.0000,12.8416,0.0000,0.0000,0.0000,0.0000,26.0200,1.0000,1.0000,1.0000,1.0000,0.5951
CC(C)CO,17.6096,4.2845,-0.0400,9.6515,3.9600,32.6283,1.1495,0.0000,0.0000,0.0000,6.6069,12.8416,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.2560,0.0000,12.8416,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,1.0000,0.6287
CC(C)C=O,30.6292,4.2845,-0.3300,9.6515,3.6700,31.9956,1.1495,4.7945,0.0000,0.0000,6.2862,12.8416,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,1.1495,12.8416,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,1.0000,0.8353
CC(=C)C=O,51.9134,4.2845,-0.5900,9.6515,3.4100,31.3060,6.2862,6.5789,0.0000,0.0000,0.0000,4.7945,0.0000,6.7226,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.5789,6.2862,4.7945,6.7226,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,1.0000,0.7584
CCC(C)Cl,17.6096,4.2845,0.2900,9.6515,4.2900,38.1373,0.0000,0.8910,0.0000,0.0000,0.0000,30.3226,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.8910,11.6009,0.0000,18.7216,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,1.0000,2.0147
CC(Cl)CCl,18.8548,4.2845,0.5800,9.6515,4.5800,42.0757,0.0000,6.5730,0.0000,0.0000,0.0000,23.2019,5.3771,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.5730,16.9780,0.0000,11.6009,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,1.0000,1.8495
ClCC(=C)Cl,37.4028,4.2845,0.3200,9.6515,4.3200,41.3861,0.0000,12.4589,0.0000,0.0000,0.0000,0.0000,11.6009,5.7252,0.0000,0.0000,0.0000,0.0000,0.0000,12.4589,11.6009,0.0000,0.0000,5.7252,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,1.0000,1.9777
CCC(C)O,17.6096,4.2845,-0.0400,9.6515,3.9600,32.6283,1.1495,0.0000,0.0000,0.0000,0.0000,24.5551,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.2560,0.0000,19.4485,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,1.0000,0.7682
CCC(=O)C,36.1577,4.2845,-0.3300,9.6515,3.6700,31.9956,1.1495,4.7945,0.0000,0.0000,0.0000,19.1278,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,1.1495,19.1278,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,1.0000,0.9764
CC(=O)CCl,39.4028,4.2845,-0.0400,9.6515,3.9600,35.9339,0.9515,10.6745,0.0000,0.0000,0.0000,11.6009,5.7832,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8800,10.5778,0.9515,11.6009,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,2.0000,1.0000,0.8112
CCC(Cl)Cl,18.8548,4.2845,0.5800,9.6515,4.5800,42.0757,0.0000,16.4372,0.0000,0.0000,0.0000,18.7147,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.4372,0.6930,0.0000,18.0218,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,1.0000,2.1941
ClCC(Cl)Cl,18.8548,4.2845,0.8700,9.6515,4.8700,46.0140,0.0000,22.3172,0.0000,0.0000,0.0000,0.4949,11.6009,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,22.3172,12.0958,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.0000,1.0000,2.0289
ClC=C(Cl)Cl,42.8548,4.2845,0.6100,9.6515,4.6100,45.3244,0.0000,28.7371,0.0000,0.0000,0.0000,0.0000,0.0000,4.9864,0.0000,0.0000,0.0000,0.0000,0.0000,28.7371,0.0000,0.0000,0.0000,4.9864,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.0000,0.0000,2.5017
NC(=O)C=C,55.1585,4.2845,-0.7900,9.6515,3.2100,30.2809,6.5789,1.1906,0.0000,0.0000,4.7945,0.0000,0.0000,11.9832,0.0000,0.0000,4.7945,0.0000,0.0000,0.0000,1.1906,6.5789,0.0000,11.9832,0.0000,0.0000,0.0000,43.0900,2.0000,1.0000,2.0000,1.0000,-0.3423
NC(=O)CCl,42.1577,4.2845,-0.2400,9.6515,3.7600,34.9089,5.9072,6.8725,0.0000,0.0000,4.7945,0.0000,5.7337,0.0000,0.0000,0.0000,4.7945,0.0000,0.0000,5.8800,6.7262,5.9072,0.0000,0.0000,0.0000,0.0000,0.0000,43.0900,2.0000,1.0000,3.0000,1.0000,-0.2895
CCC(=O)O,37.4028,4.2845,-0.5300,9.6515,3.4700,30.4249,10.7638,1.2100,0.0000,0.0000,0.0000,11.5273,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0045,5.9693,11.5273,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,1.0000,0.4750
OC(=O)CCl,40.1577,4.2845,-0.2400,9.6515,3.7600,34.3632,10.7638,6.8919,0.0000,0.0000,0.0000,0.0000,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8800,10.9130,5.9693,0.0000,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,3.0000,1.0000,0.3098
CNC(=O)C,39.4028,4.2845,-0.5300,9.6515,3.4700,31.1805,5.9072,1.1906,0.0000,4.7945,0.0000,7.0477,5.3168,0.0000,0.0000,0.0000,4.7945,0.0000,0.0000,0.0000,6.5074,5.9072,7.0477,0.0000,0.0000,0.0000,0.0000,29.1000,2.0000,1.0000,2.0000,1.0000,-0.2507
NNC(=S)N,39.4028,4.2845,-0.3500,9.6515,3.6500,35.2978,0.0000,6.0778,0.0000,12.2179,11.2685,0.0000,0.0000,0.0000,0.0000,0.0000,23.4863,0.0000,0.0000,5.1124,0.9654,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,64.0700,3.0000,3.0000,4.0000,1.0000,-1.3067
COC(=O)C,37.4028,4.2845,-0.5300,9.6515,3.4700,30.7442,10.7638,1.2100,0.0000,0.0000,0.0000,7.1098,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.9468,10.7638,7.1098,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,1.0000,0.1763
CC(=O)OO,37.4028,4.2845,-0.5700,9.6515,3.4300,29.1028,15.6514,1.2704,0.0000,0.0000,0.0000,5.2572,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.1580,10.7638,5.2572,0.0000,0.0000,0.0000,0.0000,46.5300,3.0000,1.0000,3.0000,1.0000,0.0195
CC[N+](=O)[O-],40.1577,4.2845,-0.6000,9.6515,3.4000,29.7572,0.0000,0.0000,0.0000,1.2510,0.0000,6.5448,4.9071,10.1306,0.0000,0.0000,1.2510,0.0000,0.0000,0.0000,4.9071,0.0000,6.5448,0.0000,0.0000,0.0000,0.0000,43.1400,3.0000,0.0000,3.0000,1.0000,0.1390
CC(C)C(C)C,21.0196,5.1547,0.0000,13.6096,2.2500,40.5640,0.0000,0.0000,0.0000,0.0000,6.9511,26.6891,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,26.6891,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,2.2864
CC(C)C(=O)O,46.2039,5.1547,-0.5300,13.6096,1.7582,36.7898,12.8930,1.1541,0.0000,0.0000,4.7945,12.8416,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,8.0778,5.9693,12.8416,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,1.0000,0.7210
ClC(Cl)C(Cl)Cl,26.5293,5.1547,1.1600,13.6096,3.3538,56.3173,0.0000,39.6391,0.0000,0.0000,0.0000,5.0772,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,39.6391,5.0772,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.0000,1.0000,2.5938
NC(=S)C(=S)N,70.0391,5.1547,-0.2200,13.6096,2.0446,46.5015,0.0000,16.3321,0.0000,0.0000,24.4357,0.0000,0.0000,0.0000,0.0000,0.0000,24.4357,0.0000,0.0000,10.7222,5.6100,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,52.0400,2.0000,2.0000,4.0000,1.0000,-0.4414
CC(=C)C(=O)O,66.0391,5.1547,-0.7900,13.6096,1.5215,36.1002,11.7183,1.1541,0.0000,0.0000,0.0000,6.5789,0.0000,11.5424,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.9486,6.9237,6.5789,11.5424,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,1.0000,0.6441
OC(=O)C(Cl)Cl,50.2039,5.1547,0.0500,13.6096,2.2969,44.6665,16.3955,17.1952,0.0000,0.0000,0.0000,5.9693,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.4372,11.5218,11.6009,0.0000,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,4.0000,1.0000,0.8747
CC(C)[N+](=O)[O-],49.4490,5.1547,-0.6000,13.6096,1.6941,36.1221,0.0000,0.0000,0.0000,1.1952,0.0000,17.8726,0.0000,10.1306,0.0000,0.0000,1.1952,0.0000,0.0000,0.0000,4.9071,0.0000,12.9656,0.0000,0.0000,0.0000,0.0000,43.1400,3.0000,0.0000,3.0000,1.0000,0.5245
CC1(C)OC(=O)CC1C(=O)O,203.7312,8.6463,-1.0600,226.3525,1.3379,64.1539,22.7857,11.6606,0.0000,0.0000,0.9956,23.6055,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,22.3730,17.9912,17.6876,0.0000,0.0000,0.0000,0.0000,63.6000,4.0000,1.0000,4.0000,1.0000,0.4037
CC1(C)C2CCC(C2)C1=C,172.4773,7.3534,-0.2600,293.9768,0.5745,63.3225,0.0000,0.0000,0.0000,0.0000,17.4089,31.6012,0.0000,7.7334,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,31.6012,7.7334,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.9837
CC(C)(O)C1CCC(C)(O)CC1,145.7117,9.4058,-0.0800,293.4758,2.4579,74.6064,13.3446,0.0000,0.0000,0.0000,5.6011,48.7370,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,20.5842,0.0000,41.4974,0.0000,0.0000,0.0000,0.0000,40.4600,2.0000,2.0000,2.0000,1.0000,1.6775
CC1=CCC2CC1C2(C)C,184.2150,7.3534,-0.2600,188.7206,0.5745,63.3225,0.0000,0.0000,0.0000,0.0000,13.6513,30.2506,0.0000,12.4968,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,30.2506,12.4968,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.9837
CCC(N)C(=O)O,69.3352,5.8618,-0.5700,27.9771,2.1666,42.1297,12.8930,1.1393,0.0000,0.0000,6.0418,16.9490,0.0000,0.0000,0.0000,0.0000,6.0418,0.0000,0.0000,0.0000,12.8576,5.9693,12.1545,0.0000,0.0000,0.0000,0.0000,63.3200,3.0000,2.0000,3.0000,2.0000,-0.1977
COC(=O)C(=C)C,91.4984,5.8618,-0.7900,27.9771,1.9778,42.7845,11.7183,1.0982,0.0000,0.0000,0.0000,6.5789,4.7369,11.5424,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8351,11.7183,6.5789,11.5424,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,2.0000,0.7325
CC(O)C(N)C(=O)O,78.9197,6.7321,-0.6100,39.3681,1.9021,46.9240,16.8678,6.0418,0.0000,0.0000,6.9237,11.3569,0.0000,0.0000,0.0000,0.0000,6.9237,0.0000,0.0000,0.0000,23.1907,5.9693,5.1065,0.0000,0.0000,0.0000,0.0000,83.5500,4.0000,3.0000,4.0000,2.0000,-1.2239
[O-][N+](=O)OC1COC2C(O[N+](=O)[O-])COC12,273.3939,11.7067,-1.6800,5167.7137,1.9684,88.2205,22.5343,0.0000,0.0000,5.8777,0.0000,23.1495,9.6439,22.1080,0.0000,0.0000,5.8777,0.0000,0.0000,0.0000,32.7934,22.5343,0.0000,0.0000,0.0000,0.0000,0.0000,123.2000,10.0000,0.0000,10.0000,4.0000,-1.3442
ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl,159.9245,8.3094,1.2200,106.7559,3.5646,88.2745,0.0000,55.3867,0.0000,0.0000,0.0000,0.0000,0.0000,21.2868,0.0000,0.0000,0.0000,0.0000,0.0000,55.3867,0.0000,0.0000,0.0000,21.2868,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0000,1.0000,4.7574
OC(=O)C(O)C(O)C(=O)O,128.3170,8.3094,-1.1400,106.7559,1.9974,55.3341,31.7407,11.2105,0.0000,0.0000,0.0000,7.2763,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,38.2889,11.9386,0.0000,0.0000,0.0000,0.0000,0.0000,115.0600,6.0000,4.0000,6.0000,3.0000,-2.1226
Cln1c(=O)n(Cl)c(=O)n(Cl)c1=O,185.4406,9.4641,-0.7200,416.3144,1.1739,79.4496,0.0000,13.6752,0.0000,11.7878,0.0000,0.0000,0.0000,42.2099,0.0000,0.0000,19.9490,0.0000,0.0000,13.6752,11.7878,0.0000,0.0000,22.2609,0.0000,0.0000,0.0000,66.0000,3.0000,0.0000,9.0000,0.0000,-0.8226
CCC(CC)C(=O)O,71.8428,6.5689,-0.5300,47.1973,1.9587,49.5197,12.8930,1.0423,0.0000,0.0000,4.7945,25.6833,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,7.9661,5.9693,25.6833,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,3.0000,1.4952
OCC(O)C1OC(=O)C(O)=C1O,232.1928,9.3010,-1.2700,518.6004,1.2139,67.3205,33.9956,5.1065,0.0000,0.0000,0.0000,10.8408,6.1040,6.1671,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,45.2831,10.7638,0.0000,6.1671,0.0000,0.0000,0.0000,107.2200,6.0000,4.0000,6.0000,2.0000,-1.4074
OCC(O)C(O)C1OC(=O)C(O)C1O,218.0838,10.8783,-0.7300,1316.5914,1.8615,79.1693,41.1011,4.7369,0.0000,0.0000,0.0000,23.1182,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,61.9895,12.0733,0.0000,0.0000,0.0000,0.0000,0.0000,127.4500,7.0000,5.0000,7.0000,3.0000,-3.6523
CC(C)C1CCC(C)CC1O,120.0412,8.4307,-0.0400,252.1074,2.1940,69.8121,6.9237,0.0000,0.0000,0.0000,19.4485,38.3333,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,7.7380,0.0000,37.5191,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,1.0000,2.4215
CC(C)C1CCC(C)CC1=O,148.9518,8.4307,-0.3300,252.1074,2.0471,69.1794,6.9237,0.8142,0.0000,0.0000,19.1278,37.5191,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.8142,6.9237,37.5191,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,1.0000,2.6297
IC1CCCC2CCCCC12,130.8345,7.6818,0.7300,505.7637,1.7318,83.2739,0.0000,3.9246,0.0000,0.0000,6.3977,66.5308,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.9246,5.9179,0.0000,60.6129,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,3.7593
C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1,262.6464,11.2423,-0.0800,18323.9647,1.7554,105.3448,0.0000,0.0000,0.0000,7.0454,12.0837,54.9934,24.6775,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,41.5227,0.0000,45.1936,0.0000,0.0000,0.0000,0.0000,6.4800,2.0000,0.0000,2.0000,0.0000,2.3241
COC(=C/C(=O)O)/C(=O)C(=C)C,244.2737,9.7236,-1.5800,296.8344,3.0052,70.1455,22.9802,12.9998,0.0000,0.0000,0.0000,5.5731,4.7369,19.0610,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,23.7059,17.0109,5.5731,19.0610,0.0000,0.0000,0.0000,63.6000,4.0000,1.0000,4.0000,4.0000,0.7435
OCC1OC(=O)C(O)C(O)C1O,176.1222,9.3010,-0.6900,454.5175,1.4157,68.0101,34.1344,1.0606,0.0000,0.0000,0.0000,23.2838,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,52.0051,11.2105,0.0000,0.0000,0.0000,0.0000,0.0000,107.2200,6.0000,4.0000,6.0000,1.0000,-3.0132
C1CCC2CCCCC2C1,80.6059,6.8116,0.0000,348.5705,1.2099,64.0121,0.0000,0.0000,0.0000,0.0000,6.7276,50.8637,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,50.8637,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.3428
ClCC(=O)N(CC=C)CC=C,146.1710,8.6902,-0.7600,249.4466,3.8337,72.1393,6.5789,6.5373,0.0000,5.9072,0.0000,0.0000,16.2734,25.2416,0.0000,0.0000,0.0000,0.0000,0.0000,5.8800,22.8378,6.5789,0.0000,25.2416,0.0000,0.0000,0.0000,20.3100,2.0000,0.0000,3.0000,6.0000,1.4258
CCCC(O)C(CC)CO,69.6578,7.9831,-0.0800,145.1665,3.1805,62.8823,12.7108,0.0000,0.0000,0.0000,0.9306,35.3934,6.9237,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,25.5525,0.0000,29.4755,0.0000,0.0000,0.0000,0.0000,40.4600,2.0000,2.0000,2.0000,5.0000,1.1509
#
#  This is another example where OELib gets the hybridization wrong
#   kappa3 changed
#
CCN(CC)C(=S)SCC(=C)Cl,163.6859,9.5605,0.1400,349.0291,4.9061,89.1492,0.0000,22.5474,0.0000,12.2179,0.0000,13.0895,23.5855,10.7851,0.0000,0.0000,0.0000,0.0000,0.0000,22.5004,35.8504,0.0000,13.0895,10.7851,0.0000,0.0000,0.0000,3.2400,1.0000,0.0000,4.0000,6.0000,3.0928
CC(=N/O)/C(=N\O)C,112.0000,6.5689,-1.0600,53.4728,1.5922,47.1213,10.3114,6.8362,0.0000,0.0000,12.6354,10.4145,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,17.1476,0.0000,10.4145,12.6354,0.0000,0.0000,0.0000,65.1800,4.0000,2.0000,4.0000,1.0000,0.6806
CCOC(=O)C(=O)OCC,113.7095,7.9831,-1.0600,137.9812,3.0638,59.1141,22.4821,7.0208,0.0000,0.0000,0.0000,13.2138,9.4737,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.4945,22.4821,13.2138,0.0000,0.0000,0.0000,0.0000,52.6000,4.0000,0.0000,4.0000,5.0000,0.1066
ClCC(Br)CBr,27.9742,4.9916,1.2500,19.8003,3.4405,59.5075,0.0000,16.0373,0.0000,0.0000,0.0000,0.0094,31.8599,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.0373,31.8693,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.0000,2.0000,2.3836
OCC(Br)CBr,27.9742,4.9916,0.9200,19.8003,3.1233,53.9985,6.6069,10.1573,0.0000,0.0000,0.0000,0.2679,31.8599,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,10.1573,38.7347,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,3.0000,2.0000,1.1371
CCC(C)CC,19.2193,4.9916,0.0000,19.8003,2.2500,40.5640,0.0000,0.0000,0.0000,0.0000,1.0332,32.6070,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,32.6070,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,2.4275
ClCC(Cl)CCl,25.2193,4.9916,0.8700,19.8003,3.0753,52.3789,0.0000,17.1371,0.0000,0.0000,0.0000,0.4390,23.2019,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,17.1371,23.6409,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.0000,2.0000,2.0714
CCC(=O)CC,41.9001,4.9916,-0.3300,19.8003,1.9425,38.3605,1.0936,4.7945,0.0000,0.0000,0.0000,25.5486,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,1.0936,25.5486,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,2.0000,1.3635
OCC(O)CCl,27.9742,4.9916,0.2100,19.8003,2.4475,41.3609,12.7108,5.8800,0.0000,0.0000,0.0000,0.9560,16.7075,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8800,30.3743,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,40.4600,2.0000,2.0000,3.0000,2.0000,-0.4216
CC/C(=N/O)C,53.0587,4.9916,-0.5300,19.8003,1.7582,37.4777,6.9237,5.1557,0.0000,0.0000,1.1347,19.0562,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,12.0794,0.0000,19.0562,1.1347,0.0000,0.0000,0.0000,32.5900,2.0000,1.0000,2.0000,1.0000,1.2375
COC(=O)C=C,59.1934,4.9916,-0.7900,19.8003,1.5215,36.4195,11.3735,1.1541,0.0000,0.0000,0.0000,0.0000,4.7369,12.0453,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8909,11.3735,0.0000,12.0453,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,2.0000,0.3454
COC(=O)CCl,46.7549,4.9916,-0.2400,19.8003,2.0260,41.0475,10.7638,6.8360,0.0000,0.0000,0.0000,0.0000,11.8467,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8800,12.8027,10.7638,0.0000,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,3.0000,2.0000,0.3982
CC1CCCC1,33.3030,4.4058,0.0000,33.5489,0.7347,39.5581,0.0000,0.0000,0.0000,0.0000,1.0332,32.1041,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,32.1041,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.1815
S=C1NCCN1,63.1934,4.4058,-0.3100,33.5489,0.5966,41.9218,0.0000,6.1852,0.0000,11.6572,0.0000,0.0000,11.8615,0.0000,0.0000,0.0000,11.6572,0.0000,0.0000,5.3168,12.7300,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,24.0600,2.0000,2.0000,3.0000,0.0000,-0.5359
CC1OCCC1,37.2031,4.4058,-0.0400,33.5489,0.7162,38.3067,1.0936,0.0000,0.0000,0.0000,0.0000,24.1854,6.4208,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.1577,1.0936,19.4485,0.0000,0.0000,0.0000,0.0000,9.2300,1.0000,0.0000,1.0000,0.0000,1.1763
CC(C)N(CCO)C(C)C,73.3268,8.1463,-0.0800,113.9038,3.1805,63.8479,6.6069,0.0000,0.0000,0.9112,0.0000,37.7548,13.4685,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,32.8102,0.0000,25.9312,0.0000,0.0000,0.0000,0.0000,23.4700,2.0000,1.0000,2.0000,4.0000,1.0855
CC(C)C(NC(=O)C)C(=O)O,149.9492,9.0165,-1.0600,157.1995,3.5977,65.5960,16.6710,11.3586,0.0000,5.1065,6.9237,18.6124,0.0000,0.0000,0.0000,0.0000,5.1065,0.0000,0.0000,0.0000,17.1294,11.8765,17.6362,0.0000,0.0000,0.0000,0.0000,66.4000,4.0000,2.0000,4.0000,4.0000,0.2227
CCCC(C)C(=O)O,75.8428,6.5689,-0.5300,45.1150,2.6109,49.5197,12.8930,1.0423,0.0000,0.0000,4.7945,25.6833,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,7.9661,5.9693,25.6833,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,3.0000,1.4952
CCOC(=O)C(=C)C,102.3413,6.5689,-0.7900,45.1150,2.3945,49.1494,11.7183,1.0423,0.0000,0.0000,0.0000,13.1858,4.7369,11.5424,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.7792,11.7183,13.1858,11.5424,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,3.0000,1.1196
CCOC(=O)C(C)O,77.7430,6.5689,-0.5700,45.1150,2.5774,48.2683,18.9970,1.1028,0.0000,0.0000,0.0000,16.5079,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.7381,12.8930,11.7134,0.0000,0.0000,0.0000,0.0000,46.5300,3.0000,1.0000,3.0000,3.0000,-0.0757
OC(=O)CC(=C)C(=O)O,152.8312,7.4392,-1.3200,60.4718,3.2788,51.4209,21.5277,11.9939,0.0000,0.0000,0.0000,5.1065,0.0000,6.2139,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,21.5830,11.9386,5.1065,6.2139,0.0000,0.0000,0.0000,74.6000,4.0000,2.0000,4.0000,3.0000,0.0989
#
# another oelib hybridization difference
#  kappa3 updated
#
CCN(CC)C(=S)SSC(=S)N(CC)CC,200.8589,12.5520,0.2200,2714.3053,5.51914,117.9071,0.0000,36.7213,0.0000,24.4357,0.0000,26.1790,23.6473,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,26.3587,58.4457,0.0000,26.1790,0.0000,0.0000,0.0000,0.0000,6.4800,2.0000,0.0000,6.0000,9.0000,3.6092
CC(C)COC(=O)C(C)C,105.8252,8.1463,-0.5300,111.0418,4.3588,62.5689,12.8930,0.9306,0.0000,0.0000,11.4014,25.6833,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.6674,12.8930,25.6833,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,4.0000,1.8296
CC(C)COC(=O)C(=C)C,133.4381,8.1463,-0.7900,111.0418,4.1251,61.8793,13.8475,0.9306,0.0000,0.0000,6.6069,19.4206,4.7369,11.5424,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.6674,13.8475,19.4206,11.5424,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,4.0000,1.7527
CCCCOC(=O)C(=C)C,124.4644,7.9831,-0.7900,133.5093,4.1251,61.8793,11.7183,0.9306,0.0000,0.0000,0.0000,26.0275,4.7369,11.5424,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.6674,11.7183,26.0275,11.5424,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,5.0000,1.8938
CCC(CC)CO,25.6515,5.6987,-0.0400,34.3995,2.6311,45.3582,1.0378,0.0000,0.0000,0.0000,6.6069,25.6833,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.1443,0.0000,25.6833,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,3.0000,1.4029
OCC1OCCC1,48.0418,5.1129,-0.0800,66.3131,1.1433,43.1010,7.7051,0.0000,0.0000,0.0000,0.0000,16.2642,12.5248,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,23.8685,1.0982,11.5273,0.0000,0.0000,0.0000,0.0000,29.4600,2.0000,1.0000,2.0000,1.0000,0.1517
CC1=CCC(C(C)(C)O)CC1,152.6920,8.4831,-0.3000,230.7347,2.3332,69.1225,5.6011,0.0000,0.0000,0.0000,6.4208,43.2867,0.0000,6.8903,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.5190,0.0000,37.3687,6.8903,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,1.0000,2.4857
OC(=O)C1CCCCC1,100.7289,6.6902,-0.5300,129.2253,1.6989,54.8788,12.3901,0.9864,0.0000,0.0000,4.7945,31.6012,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,7.4073,5.9693,31.6012,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,1.0000,1.6363
OC(=O)c1oc(C(=O)O)cc(=O)c1,310.4845,10.0081,-2.1100,652.2177,1.9237,71.0391,27.2879,10.5548,0.0000,0.0000,0.0000,0.0000,0.0000,28.0899,0.0000,0.0000,6.0664,0.0000,0.0000,0.0000,20.1439,0.0000,17.3605,22.3619,0.0000,0.0000,0.0000,104.8100,5.0000,2.0000,6.0000,2.0000,0.0362
CC(=C)C1CC=C(C)C(=O)C1,220.2724,8.4307,-0.8500,271.8126,1.7934,67.8002,6.9237,0.8142,0.0000,0.0000,6.4208,25.4966,0.0000,23.3503,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.8142,6.9237,25.4966,23.3503,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,1.0000,2.4759
CCCC(CCC)C(=O)O,90.6758,7.9831,-0.5300,134.8879,3.4868,62.2496,12.8930,0.9306,0.0000,0.0000,4.7945,38.5249,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,7.8543,5.9693,38.5249,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,5.0000,2.2694
CC1CCC(C(C)C)CC1,86.2114,7.5605,0.0000,180.9125,2.0000,65.0179,0.0000,0.0000,0.0000,0.0000,14.1542,43.9399,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,43.9399,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,3.4477
CC(C)C1=CCC(C)=CC1,159.4578,7.5605,-0.5200,180.9125,1.7285,63.6387,0.0000,0.0000,0.0000,0.0000,6.9237,31.4145,0.0000,18.3767,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,31.4145,18.3767,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,3.2939
CCN(CC)CCO,43.7932,6.4058,-0.0800,58.5162,2.9925,51.1180,6.6069,0.0000,0.0000,1.0230,0.0000,13.0895,23.4749,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,31.1048,0.0000,13.0895,0.0000,0.0000,0.0000,0.0000,23.4700,2.0000,1.0000,2.0000,4.0000,0.3145
C=CC1CCC=CC1,93.8511,5.8200,-0.5200,91.3676,1.2238,50.9088,0.0000,0.0000,0.0000,0.0000,6.5789,18.4147,0.0000,19.4943,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,18.4147,19.4943,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,2.5197
ON=C1CCCCC1,90.7017,5.8200,-0.5300,91.3676,1.2187,49.2017,6.4208,5.1557,0.0000,0.0000,1.0230,31.3950,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.5765,0.0000,31.3950,1.0230,0.0000,0.0000,0.0000,32.5900,2.0000,1.0000,2.0000,0.0000,1.7657
OCC1OCCCC1,57.5489,5.8200,-0.0800,91.3676,1.4562,49.4659,7.6492,0.0000,0.0000,0.0000,0.0000,22.6850,12.5248,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,23.8685,1.0423,17.9482,0.0000,0.0000,0.0000,0.0000,29.4600,2.0000,1.0000,2.0000,1.0000,0.5388
CCN1CCOCC1,59.5489,5.8200,-0.0800,91.3676,1.4562,50.4315,6.6069,0.0000,0.0000,1.0230,0.0000,6.5448,29.7121,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,30.7351,6.6069,6.5448,0.0000,0.0000,0.0000,0.0000,12.4700,2.0000,0.0000,2.0000,1.0000,0.3355
O=NN1CCCCC1,78.4979,5.8200,-0.6000,91.3676,1.1832,48.6179,0.0000,0.0000,0.0000,5.2859,1.0640,19.3864,11.4297,6.5448,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.7156,0.0000,19.3864,1.0640,0.0000,0.0000,0.0000,32.6700,3.0000,0.0000,3.0000,1.0000,1.1447
CCCN(CCC)CCC,47.4839,7.8200,-0.0400,153.5970,4.8030,65.4186,0.0000,0.0000,0.0000,0.8508,0.0000,38.8967,18.7474,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,19.5982,0.0000,38.8967,0.0000,0.0000,0.0000,0.0000,3.2400,1.0000,0.0000,1.0000,6.0000,2.5004
C=CCN(CC=C)CC=C,92.1222,7.8200,-0.8200,153.5970,4.0982,63.3498,0.0000,0.0000,0.0000,6.5448,0.0000,0.0000,18.0578,32.1683,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,24.6025,0.0000,0.0000,32.1683,0.0000,0.0000,0.0000,3.2400,1.0000,0.0000,1.0000,6.0000,1.8464
CC(=O)OCC(COC(=O)C)OC(=O)C,220.7225,11.8449,-1.5900,1181.1146,8.7323,87.4840,38.0454,10.3667,0.0000,0.0000,0.0000,19.1205,13.0277,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,28.1312,38.0454,14.3836,0.0000,0.0000,0.0000,0.0000,78.9000,6.0000,0.0000,6.0000,8.0000,0.0353
CCCCN(CCO)CCCC,77.9078,9.2342,-0.0800,450.9470,6.6191,76.5778,0.7994,0.0000,0.0000,6.5448,0.0000,38.7728,23.5371,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,30.8813,0.0000,38.7728,0.0000,0.0000,0.0000,0.0000,23.4700,2.0000,1.0000,2.0000,8.0000,1.8629
CCCCN(CCCC)CCCC,72.1057,9.9413,-0.0400,758.5118,8.2944,84.5134,0.0000,0.0000,0.0000,0.6831,0.0000,58.1592,18.7474,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,19.4305,0.0000,58.1592,0.0000,0.0000,0.0000,0.0000,3.2400,1.0000,0.0000,1.0000,9.0000,3.6617
CCCCC(CC)COC(=O)C=C,152.1693,10.1044,-0.7900,700.1525,6.3781,80.9741,11.3735,0.7629,0.0000,0.0000,6.6069,38.5249,4.7369,12.0453,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.4998,11.3735,38.5249,12.0453,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,8.0000,2.9140
CCCCC(CC)CN,48.5293,7.1129,-0.0400,99.3160,4.4625,58.6337,0.0000,0.0000,0.0000,0.0000,7.4514,38.5249,5.7337,0.0000,0.0000,0.0000,0.9066,0.0000,0.0000,0.0000,5.7337,0.0000,38.5249,0.0000,0.0000,0.0000,0.0000,26.0200,1.0000,1.0000,1.0000,5.0000,2.1435
CCCCC(CC)CO,48.5293,7.1129,-0.0400,99.3160,4.4625,58.0881,0.9260,0.0000,0.0000,0.0000,6.6069,38.5249,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0325,0.0000,38.5249,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,5.0000,2.1771
CCCC(C)CO,35.1613,5.6987,-0.0400,31.9166,3.7990,45.3582,1.0378,0.0000,0.0000,0.0000,6.6069,25.6833,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.1443,0.0000,25.6833,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,3.0000,1.4029
CCCC(O)C#C,70.7394,5.6987,-0.4800,31.9166,3.3477,44.3574,6.1040,0.0000,0.0000,0.0000,0.0000,24.3715,0.0000,0.0000,0.0000,6.9582,0.0000,0.0000,0.0000,0.0000,12.5273,0.0000,17.9482,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,2.0000,0.7716
CCOC(=O)CC,59.1005,5.6987,-0.5300,31.9166,3.2963,43.4741,10.7638,1.0982,0.0000,0.0000,0.0000,19.9514,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8351,10.7638,19.9514,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,3.0000,0.9505
CCOC(=O)CCl,62.7101,5.6987,-0.2400,31.9166,3.5941,47.4124,10.7638,6.7801,0.0000,0.0000,0.0000,6.6069,11.6606,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8800,12.5607,10.7638,6.6069,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,3.0000,3.0000,0.7853
CCC(C)OC(=O)C,75.8428,6.5689,-0.5300,42.8446,3.6528,49.8390,10.7638,1.0423,0.0000,0.0000,0.0000,31.1091,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.7792,10.7638,26.3723,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,3.0000,1.3360
CCCC(=O)OCC,60.9288,6.4058,-0.5300,50.2523,3.6528,49.8390,10.7638,1.0423,0.0000,0.0000,0.0000,26.3723,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.7792,10.7638,26.3723,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,4.0000,1.3376
CCOC(=O)CC#N,104.8422,6.4058,-1.0400,50.2523,3.1616,47.8667,10.7638,6.4208,1.0834,0.0000,0.0000,12.6761,4.7369,0.0000,0.0000,5.2619,0.0000,0.0000,0.0000,0.0000,11.1577,10.7638,12.6761,0.0000,0.0000,0.0000,0.0000,50.0900,3.0000,0.0000,3.0000,3.0000,0.4527
CCOC(C)OCC,39.7932,6.4058,-0.0800,50.2523,4.0889,50.7911,13.2138,0.0000,0.0000,0.0000,0.0000,21.1798,9.4737,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,10.5160,13.2138,20.1375,0.0000,0.0000,0.0000,0.0000,18.4600,2.0000,0.0000,2.0000,4.0000,1.3964
CCOC(=O)OCC,62.0740,6.4058,-0.7300,50.2523,3.4598,48.5876,17.8736,1.1028,0.0000,0.0000,0.0000,13.2138,9.4737,0.0000,0.0000,0.0000,0.0000,6.1554,0.0000,0.0000,10.5765,11.7183,13.2138,0.0000,0.0000,0.0000,0.0000,35.5300,3.0000,0.0000,3.0000,4.0000,1.1734
CCCCOC(=O)/C=C/C(=O)OCCCC,209.1733,12.2258,-1.3200,2910.5634,9.2434,96.6141,21.5277,12.9998,0.0000,0.0000,0.0000,38.8971,9.4737,6.7922,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,22.4735,21.5277,38.8971,6.7922,0.0000,0.0000,0.0000,52.6000,4.0000,0.0000,4.0000,10.0000,2.2112
CC(=CCC/C(=C\CO)C)C,150.2557,8.6902,-0.5600,203.6951,7.3356,69.4388,6.6069,0.0000,0.0000,0.0000,0.0000,31.4508,6.0760,18.3813,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,12.6829,0.0000,31.4508,18.3813,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,4.0000,2.6564
CC(=CCC/C(=C\CO)C)C,150.2557,8.6902,-0.5600,203.6951,7.3356,69.4388,6.6069,0.0000,0.0000,0.0000,0.0000,31.4508,6.0760,18.3813,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,12.6829,0.0000,31.4508,18.3813,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,4.0000,2.6564
CCCCCCC(=O)OCC,99.7359,8.5271,-0.5300,254.6013,7.3659,68.9339,10.7638,0.8747,0.0000,0.0000,0.0000,45.6347,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.6115,10.7638,45.6347,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,7.0000,2.4989
CCCCCCCC(=O)OCC,110.4062,9.2342,-0.5300,423.6428,7.5756,75.2988,10.7638,0.8188,0.0000,0.0000,0.0000,52.0555,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.5557,10.7638,52.0555,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,8.0000,2.8860
CCCCC(=O)CC,66.7871,6.4058,-0.3300,56.6256,3.8464,51.0904,0.9819,4.7945,0.0000,0.0000,0.0000,38.3903,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,0.9819,38.3903,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,4.0000,2.1377
CCCOC(=O)CC,68.9288,6.4058,-0.5300,56.6256,3.6528,49.8390,10.7638,1.0423,0.0000,0.0000,0.0000,26.3723,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.7792,10.7638,26.3723,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,4.0000,1.3376
O=C1CNC(=O)CN1,104.0000,5.9831,-1.0600,70.7989,0.9595,46.2510,12.4519,10.6336,0.0000,7.6692,0.0000,0.0000,10.7017,0.0000,0.0000,0.0000,7.6692,0.0000,0.0000,0.0000,21.3353,12.4519,0.0000,0.0000,0.0000,0.0000,0.0000,58.2000,4.0000,2.0000,4.0000,0.0000,-1.7676
OCC(C)OCC(C)O,63.3233,7.2760,-0.1200,78.5130,5.7558,55.2660,13.7577,0.0000,0.0000,0.0000,0.0000,23.7437,10.8408,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,37.0823,1.0469,10.2131,0.0000,0.0000,0.0000,0.0000,49.6900,3.0000,2.0000,3.0000,4.0000,-0.2414
CC(C)COC(=O)C=C,105.4838,7.2760,-0.7900,78.5130,5.0749,55.5144,11.3735,0.9864,0.0000,0.0000,6.6069,12.8416,4.7369,12.0453,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.7233,11.3735,12.8416,12.0453,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,4.0000,1.3656
CCCCCC(=O)CC,76.6368,7.1129,-0.3300,94.2674,5.5426,57.4554,0.9260,4.7945,0.0000,0.0000,0.0000,44.8111,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,0.9260,44.8111,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,5.0000,2.5248
CCCCCC(=O)OC,78.9853,7.1129,-0.5300,94.2674,5.3393,56.2040,10.7638,0.9864,0.0000,0.0000,0.0000,32.7931,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.7233,10.7638,32.7931,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,5.0000,1.7247
#
#  Original k3 value was 0.9701.  Differences may be due to the presence of cycles
#   in the graph (old code finds no paths of length 3)
#
CCC1CO1,30.6292,3.6987,-0.0400,29.6933,.61836,31.9418,1.1495,0.0000,0.0000,0.0000,0.0000,19.1317,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.3437,1.1495,12.5248,0.0000,0.0000,0.0000,0.0000,12.5300,1.0000,0.0000,1.0000,1.0000,0.7892
# another 3-ring problem
ClCC1CO1,33.8743,3.6987,0.2500,29.6933,0.7806,35.8801,0.9515,5.8800,0.0000,0.0000,0.0000,4.7369,17.7049,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8800,22.4418,0.9515,0.0000,0.0000,0.0000,0.0000,0.0000,12.5300,1.0000,0.0000,2.0000,1.0000,0.6240
BrCCBr,6.0000,3.4142,0.9600,6.8548,2.9600,42.8393,0.0000,5.6493,0.0000,0.0000,0.0000,0.0000,21.2600,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.6493,21.2600,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,1.0000,1.7762
CCCBr,5.2451,3.4142,0.4800,6.8548,2.4800,35.3367,0.0000,0.7321,0.0000,0.0000,0.0000,11.7509,15.9299,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.7321,15.9299,0.0000,11.7509,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,1.0000,1.7853
BrCC=C,14.4902,3.4142,0.2200,6.8548,2.2200,34.6471,0.0000,5.3301,0.0000,0.0000,0.0000,0.0000,6.5789,6.8081,0.0000,0.0000,0.0000,0.0000,0.0000,5.3301,6.5789,0.0000,0.0000,6.8081,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,1.0000,1.5673
BrCC#C,29.7932,3.4142,0.0400,6.8548,2.0400,34.3359,0.0000,5.3301,0.0000,0.0000,0.0000,0.0000,6.4233,0.0000,0.0000,6.6525,0.0000,0.0000,0.0000,5.3301,6.4233,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,1.0145
CCCC,2.0000,3.4142,0.0000,6.8548,2.0000,27.8341,0.0000,0.0000,0.0000,0.0000,0.0000,20.9103,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,20.9103,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,1.7944
CCC=C,11.2451,3.4142,-0.2600,6.8548,1.7400,27.1445,0.0000,0.0000,0.0000,0.0000,0.0000,12.9998,0.0000,7.2210,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,12.9998,7.2210,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,1.5764
C=CC=C,21.0196,3.4142,-0.5200,6.8548,1.4800,26.4549,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,19.8759,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,19.8759,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,1.3584
CCC#C,26.5481,3.4142,-0.4400,6.8548,1.5600,26.8333,0.0000,0.0000,0.0000,0.0000,0.0000,12.8442,0.0000,0.0000,0.0000,7.0654,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,12.8442,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0236
C=CC=O,24.2647,3.4142,-0.5900,6.8548,1.4100,24.9411,6.2862,6.5789,0.0000,0.0000,0.0000,0.0000,0.0000,7.2814,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.5789,6.2862,0.0000,7.2814,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,1.0000,0.3713
CCCS,5.2451,3.4142,0.3500,6.8548,2.3500,32.6242,0.0000,0.8980,0.0000,0.0000,0.0000,12.1737,12.6288,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.8980,12.6288,0.0000,12.1737,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,1.0000,1.3202
ClCCBr,8.0000,3.4142,0.7700,6.8548,2.7700,39.2750,0.0000,6.4140,0.0000,0.0000,0.0000,0.0000,21.2600,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.4140,21.2600,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,1.0000,1.6201
ClCC=C,14.4902,3.4142,0.0300,6.8548,2.0300,31.0828,0.0000,5.8800,0.0000,0.0000,0.0000,0.0000,6.5789,7.0229,0.0000,0.0000,0.0000,0.0000,0.0000,5.8800,6.5789,0.0000,0.0000,7.0229,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,1.0000,1.4112
ClCCCl,6.0000,3.4142,0.5800,6.8548,2.5800,35.7107,0.0000,6.6288,0.0000,0.0000,0.0000,0.0000,17.4809,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.6288,17.4809,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,1.0000,1.4640
OCCCl,8.0000,3.4142,0.2500,6.8548,2.2500,30.2017,6.6069,1.0073,0.0000,0.0000,0.0000,0.0000,17.4809,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0073,24.0878,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,2.0000,1.0000,0.2175
CCCI,5.2451,3.4142,0.7300,6.8548,2.7300,40.7310,0.0000,0.3680,0.0000,0.0000,0.0000,10.8484,22.5909,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.3680,22.5909,0.0000,10.8484,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,1.0000,1.8254
CCCN,5.2451,3.4142,-0.0400,6.8548,1.9600,26.8090,0.0000,0.0000,0.0000,0.0000,1.1860,12.9656,5.7337,0.0000,0.0000,0.0000,1.1860,0.0000,0.0000,0.0000,5.7337,0.0000,12.9656,0.0000,0.0000,0.0000,0.0000,26.0200,1.0000,1.0000,1.0000,1.0000,0.3491
NCC=C,14.4902,3.4142,-0.3000,6.8548,1.7000,26.1194,0.0000,0.0000,0.0000,0.0000,6.5448,0.0000,6.5789,7.2621,0.0000,0.0000,6.5448,0.0000,0.0000,0.0000,6.5789,0.0000,0.0000,7.2621,0.0000,0.0000,0.0000,26.0200,1.0000,1.0000,1.0000,1.0000,0.1311
CCC#N,29.7932,3.4142,-0.5100,6.8548,1.4900,25.8617,0.0000,0.0000,1.1860,0.0000,0.0000,12.4900,0.0000,0.0000,0.0000,5.2619,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,12.4900,0.0000,0.0000,0.0000,0.0000,23.7900,1.0000,0.0000,1.0000,0.0000,0.9095
C=CC#N,40.6941,3.4142,-0.7700,6.8548,1.2300,25.1721,0.0000,0.0000,1.1860,0.0000,0.0000,0.0000,0.0000,12.1452,0.0000,5.2619,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,12.1452,0.0000,0.0000,0.0000,23.7900,1.0000,0.0000,1.0000,0.0000,0.6915
OCC=C,14.4902,3.4142,-0.3000,6.8548,1.7000,25.5738,6.6069,0.0000,0.0000,0.0000,0.0000,0.0000,6.5789,7.2814,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,13.1858,0.0000,0.0000,7.2814,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,1.0000,0.1647
OCC#C,29.7932,3.4142,-0.4800,6.8548,1.5200,25.2626,6.6069,0.0000,0.0000,0.0000,0.0000,0.0000,6.4233,0.0000,0.0000,7.1258,0.0000,0.0000,0.0000,0.0000,13.0302,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,0.0000,-0.3881
O=CC=O,25.0196,3.4142,-0.6600,6.8548,1.3400,23.4272,7.5520,11.0807,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.0807,7.5520,0.0000,0.0000,0.0000,0.0000,0.0000,34.1400,2.0000,0.0000,2.0000,1.0000,-0.6158
COC=C,14.4902,3.4142,-0.4600,6.8548,1.5400,25.8931,6.5789,0.0000,0.0000,0.0000,0.0000,0.0000,4.7369,7.4675,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7369,6.5789,0.0000,7.4675,0.0000,0.0000,0.0000,9.2300,1.0000,0.0000,1.0000,1.0000,0.7763
COC=O,15.2451,3.4142,-0.5300,6.8548,1.4700,24.3793,11.2668,1.2658,0.0000,0.0000,0.0000,0.0000,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0027,11.2668,0.0000,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,1.0000,-0.2108
COC(CC(=O)C)(C)C,102.7289,7.4916,-0.3700,55.4869,4.1542,56.2040,11.3843,6.9237,0.0000,0.0000,0.0000,26.2353,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,18.0814,11.3843,19.8145,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,3.0000,1.3785
CC(C)CCBr,25.1194,4.9916,0.4800,14.8345,4.4800,48.0666,0.0000,0.6203,0.0000,0.0000,6.4208,18.1717,15.9299,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.6203,15.9299,0.0000,18.1717,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,2.0000,2.4184
CCCC(C)C,21.2193,4.9916,0.0000,14.8345,4.0000,40.5640,0.0000,0.0000,0.0000,0.0000,1.0332,32.6070,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,32.6070,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,2.4275
CCCC(=O)C,45.1452,4.9916,-0.3300,14.8345,3.6700,38.3605,1.0936,4.7945,0.0000,0.0000,0.0000,25.5486,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,1.0936,25.5486,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,2.0000,1.3635
CC(O)CCO,26.7291,4.9916,-0.0800,14.8345,3.9200,37.4225,12.7108,0.0000,0.0000,0.0000,0.0000,12.6814,6.9237,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,26.0554,0.0000,6.2606,0.0000,0.0000,0.0000,0.0000,40.4600,2.0000,2.0000,2.0000,2.0000,-0.2564
NC(=O)CC#N,88.7017,4.9916,-1.0400,14.8345,2.9600,35.3631,5.9072,6.4208,1.1758,0.0000,4.7945,6.0692,0.0000,0.0000,0.0000,5.2619,4.7945,0.0000,0.0000,0.0000,6.4208,5.9072,6.0692,0.0000,0.0000,0.0000,0.0000,66.8800,3.0000,1.0000,3.0000,1.0000,-0.6221
CCCC(=O)O,46.7549,4.9916,-0.5300,14.8345,3.4700,36.7898,10.7638,1.1541,0.0000,0.0000,0.0000,17.9482,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.9486,5.9693,17.9482,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,2.0000,0.8621
C/C=C/C(=O)O,70.8624,4.9916,-0.7900,14.8345,3.2100,36.1002,11.7183,1.1541,0.0000,0.0000,0.0000,6.0760,0.0000,12.0453,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.9486,6.9237,6.0760,12.0453,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,1.0000,0.6441
NCCC(=O)O,50.0000,4.9916,-0.5700,14.8345,3.4300,35.7648,10.5282,1.1952,0.0000,0.0000,6.5448,5.9693,6.4208,0.0000,0.0000,0.0000,6.5448,0.0000,0.0000,0.0000,12.4105,5.7337,5.9693,0.0000,0.0000,0.0000,0.0000,63.3200,3.0000,2.0000,3.0000,2.0000,-0.5832
CNCC(=O)O,50.0000,4.9916,-0.5700,14.8345,3.4300,35.9748,10.7638,1.1952,0.0000,6.5448,0.0000,0.0000,10.4233,0.0000,0.0000,0.0000,6.5448,0.0000,0.0000,0.0000,16.4130,5.9693,0.0000,0.0000,0.0000,0.0000,0.0000,49.3300,3.0000,2.0000,3.0000,2.0000,-0.7096
CCC[N+](=O)[O-],50.0000,4.9916,-0.6000,14.8345,3.4000,36.1221,0.0000,0.0000,0.0000,1.1952,0.0000,12.9656,4.9071,10.1306,0.0000,0.0000,1.1952,0.0000,0.0000,0.0000,4.9071,0.0000,12.9656,0.0000,0.0000,0.0000,0.0000,43.1400,3.0000,0.0000,3.0000,2.0000,0.5261
CC(=O)OC=C,63.1934,4.9916,-0.7900,14.8345,3.2100,36.4195,10.7638,1.1541,0.0000,0.0000,0.0000,6.5789,0.0000,10.9989,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.1541,10.7638,6.5789,10.9989,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,2.0000,0.6900
CC(C)CC(C)C,29.3030,5.8618,0.0000,19.0936,6.0000,46.9289,0.0000,0.0000,0.0000,0.0000,13.3446,26.6606,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,26.6606,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,2.6735
CC(C)CC(=O)C,54.2157,5.8618,-0.3300,19.0936,5.6700,44.7255,1.0378,4.7945,0.0000,0.0000,6.4208,25.5486,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,1.0378,25.5486,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,2.0000,1.6095
CC(C)CC(C)O,33.4447,5.8618,-0.0400,19.0936,5.9600,45.3582,6.1040,0.0000,0.0000,0.0000,6.9237,25.4068,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,12.5248,0.0000,18.9859,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,2.0000,1.4013
CC(C)NC(C)C,33.4447,5.8618,-0.0400,19.0936,5.9600,46.1138,0.0000,0.0000,0.0000,1.0184,0.0000,38.1717,0.0000,0.0000,0.0000,0.0000,1.0184,0.0000,0.0000,0.0000,12.2405,0.0000,25.9312,0.0000,0.0000,0.0000,0.0000,12.0300,1.0000,1.0000,1.0000,2.0000,1.3808
CC(C)OC(C)C,33.4447,5.8618,-0.0400,19.0936,5.9600,45.6775,1.0378,0.0000,0.0000,0.0000,0.0000,37.7160,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.6606,1.0378,26.0554,0.0000,0.0000,0.0000,0.0000,9.2300,1.0000,0.0000,1.0000,2.0000,1.8078
CC(C)OC(=O)C,56.1159,5.8618,-0.5300,19.0936,5.4700,43.4741,10.7638,1.0982,0.0000,0.0000,0.0000,24.6883,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8351,10.7638,19.9514,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,2.0000,0.9489
CC(=O)OC(=O)C,77.5983,5.8618,-0.8600,19.0936,5.1400,41.2707,13.0973,11.6606,0.0000,0.0000,0.0000,9.5891,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.6606,13.0973,9.5891,0.0000,0.0000,0.0000,0.0000,43.3700,3.0000,0.0000,3.0000,2.0000,0.0900
CC1COC(=O)O1,79.4259,5.2760,-0.7300,46.6705,0.8239,41.2169,17.4991,1.1586,0.0000,0.0000,0.0000,10.8408,6.9237,0.0000,0.0000,0.0000,0.0000,4.7369,0.0000,0.0000,12.8192,12.7622,6.1040,0.0000,0.0000,0.0000,0.0000,35.5300,3.0000,0.0000,3.0000,0.0000,0.5387
ClCC(C)OC(C)CCl,60.0782,7.2760,0.5400,84.3649,5.0084,66.2840,0.5299,11.7600,0.0000,0.0000,0.0000,34.8625,12.2079,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.7600,23.8685,0.5299,23.2019,0.0000,0.0000,0.0000,0.0000,9.2300,1.0000,0.0000,3.0000,4.0000,2.2516
CC1OC(C)OC(C)OC(C)O1,99.0196,9.1378,-0.1600,347.0124,3.0647,72.7422,19.8098,0.0000,0.0000,0.0000,0.0000,46.0087,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,18.9475,19.8098,27.0612,0.0000,0.0000,0.0000,0.0000,36.9200,4.0000,0.0000,4.0000,0.0000,1.4384
CCOC(=O)CC(C)C,86.9169,7.2760,-0.5300,66.8433,5.3393,56.2040,12.8930,0.9864,0.0000,0.0000,6.4208,24.2431,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.7233,12.8930,24.2431,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,4.0000,1.5836
COCC(C)OC(=O)C,87.5489,7.2760,-0.5700,66.8433,5.2987,54.9526,17.3707,1.0469,0.0000,0.0000,0.0000,18.7704,10.8408,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.6246,17.3707,14.0335,0.0000,0.0000,0.0000,0.0000,35.5300,3.0000,0.0000,3.0000,4.0000,0.5784
CC(C)CC(O)CC(C)C,66.7975,8.1463,-0.0400,88.3475,6.0856,64.4530,6.9237,0.0000,0.0000,0.0000,12.8416,39.5811,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,7.7939,0.0000,38.7110,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,4.0000,2.4215
CC(C)CC(=O)CC(C)C,91.2959,8.1463,-0.3300,88.3475,5.8004,63.8203,5.7832,0.8701,0.0000,0.0000,12.8416,37.4016,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.8701,5.7832,37.4016,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,4.0000,2.6297
CC(C)CC(C)OC(=O)C,93.4607,8.1463,-0.5300,88.3475,5.6039,62.5689,12.8930,0.9306,0.0000,0.0000,6.4208,35.4007,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.6674,12.8930,30.6639,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,4.0000,1.9691
BrC1CCCCC1,46.1417,5.1129,0.4800,47.1973,1.8086,53.4257,0.0000,0.5645,0.0000,0.0000,0.0000,46.4404,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.5645,15.9299,0.0000,30.5105,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,0.0000,2.6990
CC1CCCCC1,42.0000,5.1129,0.0000,47.1973,1.5000,45.9231,0.0000,0.0000,0.0000,0.0000,0.9773,38.5249,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,38.5249,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.5686
NC1CCCCC1,46.1417,5.1129,-0.0400,47.1973,1.4751,44.8980,0.0000,0.0000,0.0000,0.0000,1.0184,37.4588,0.0000,0.0000,0.0000,0.0000,1.0184,0.0000,0.0000,0.0000,5.7337,0.0000,31.7251,0.0000,0.0000,0.0000,0.0000,26.0200,1.0000,1.0000,1.0000,0.0000,1.2628
O=C1CCCCC1,68.2492,5.1129,-0.3300,47.1973,1.2981,43.7197,1.0378,4.7945,0.0000,0.0000,0.0000,31.4665,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,1.0378,31.4665,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,0.0000,1.5046
CN1CCOCC1,50.0418,5.1129,-0.0800,47.1973,1.4503,44.0666,6.6069,0.0000,0.0000,1.0788,0.0000,0.0000,29.3332,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,30.4120,6.6069,0.0000,0.0000,0.0000,0.0000,0.0000,12.4700,2.0000,0.0000,2.0000,0.0000,-0.0516
CC1NCCNC1,48.0418,5.1129,-0.0800,47.1973,1.4503,44.2929,0.0000,0.0000,0.0000,7.6042,0.0000,11.8615,17.9034,0.0000,0.0000,0.0000,7.6042,0.0000,0.0000,0.0000,23.2202,0.0000,6.5448,0.0000,0.0000,0.0000,0.0000,24.0600,2.0000,2.0000,2.0000,0.0000,-0.4353
CCCCOC(=O)CCC,89.2584,7.8200,-0.5300,149.4536,5.6039,62.5689,10.7638,0.9306,0.0000,0.0000,0.0000,39.2139,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.6674,10.7638,39.2139,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,6.0000,2.1118
CCC#CC(C)O,84.0885,5.6987,-0.4800,29.0196,5.5200,44.3574,6.1040,0.0000,0.0000,0.0000,0.0000,24.3715,0.0000,0.0000,0.0000,6.9582,0.0000,0.0000,0.0000,0.0000,13.0277,0.0000,17.4478,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,0.0000,0.7716
CCCCC(=O)O,56.3456,5.6987,-0.5300,29.0196,5.4700,43.1548,10.7638,1.0982,0.0000,0.0000,0.0000,24.3690,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8927,5.9693,24.3690,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,3.0000,1.2492
CC(C)COC=C,48.1417,5.6987,-0.4600,29.0196,5.5400,44.9879,6.5789,0.0000,0.0000,0.0000,6.6069,12.8416,4.7369,7.2998,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7369,6.5789,12.8416,7.2998,0.0000,0.0000,0.0000,9.2300,1.0000,0.0000,1.0000,3.0000,1.7965
CN(C)CCCN,35.0614,5.6987,-0.0800,29.0196,5.9200,45.2987,0.0000,0.0000,0.0000,1.0595,6.5448,6.5448,24.1021,0.0000,0.0000,0.0000,6.5448,0.0000,0.0000,0.0000,25.1616,0.0000,6.5448,0.0000,0.0000,0.0000,0.0000,29.2600,2.0000,1.0000,2.0000,3.0000,-0.1062
CC(C)OCCO,35.0614,5.6987,-0.0800,29.0196,5.9200,44.1068,7.7051,0.0000,0.0000,0.0000,0.0000,17.7646,11.7134,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,17.5485,6.6069,13.0277,0.0000,0.0000,0.0000,0.0000,29.4600,2.0000,1.0000,2.0000,3.0000,0.3977
CCCOC(=O)C,56.3456,5.6987,-0.5300,29.0196,5.4700,43.4741,10.7638,1.0982,0.0000,0.0000,0.0000,19.9514,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8351,10.7638,19.9514,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,3.0000,0.9505
BrCCCBr,12.3645,4.1213,0.9600,11.2451,4.9600,49.2042,0.0000,5.5934,0.0000,0.0000,0.0000,5.3301,22.3508,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.5934,22.3508,0.0000,5.3301,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,2.0000,2.1633
CCCCBr,11.1194,4.1213,0.4800,11.2451,4.4800,41.7016,0.0000,0.6762,0.0000,0.0000,0.0000,18.1717,15.9299,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.6762,15.9299,0.0000,18.1717,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,2.0000,2.1724
CCCCC,7.5098,4.1213,0.0000,11.2451,4.0000,34.1990,0.0000,0.0000,0.0000,0.0000,0.0000,27.2753,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,27.2753,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,2.1815
CCCC=C,18.4644,4.1213,-0.2600,11.2451,3.7400,33.5094,0.0000,0.0000,0.0000,0.0000,0.0000,19.4206,0.0000,7.1651,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,19.4206,7.1651,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,1.9635
CC/C=C/C,24.2647,4.1213,-0.2600,11.2451,3.7400,33.5094,0.0000,0.0000,0.0000,0.0000,0.0000,19.4206,0.0000,7.1651,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,19.4206,7.1651,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,1.9635
CCCCCl,11.1194,4.1213,0.2900,11.2451,4.2900,38.1373,0.0000,0.8910,0.0000,0.0000,0.0000,18.7216,11.6009,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.8910,11.6009,0.0000,18.7216,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,2.0000,2.0163
ClCCCBr,14.3645,4.1213,0.7700,11.2451,4.7700,45.6399,0.0000,5.8082,0.0000,0.0000,0.0000,5.8800,18.0218,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8082,18.0218,0.0000,5.8800,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,2.0000,2.0072
CCCCN,11.1194,4.1213,-0.0400,11.2451,3.9600,33.1740,0.0000,0.0000,0.0000,0.0000,1.1302,19.3864,5.7337,0.0000,0.0000,0.0000,1.1302,0.0000,0.0000,0.0000,5.7337,0.0000,19.3864,0.0000,0.0000,0.0000,0.0000,26.0200,1.0000,1.0000,1.0000,2.0000,0.7362
CCCC#N,38.8548,4.1213,-0.5100,11.2451,3.4900,32.2267,0.0000,0.0000,1.1302,0.0000,0.0000,18.9109,0.0000,0.0000,0.0000,5.2619,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,18.9109,0.0000,0.0000,0.0000,0.0000,23.7900,1.0000,0.0000,1.0000,1.0000,1.2966
N#CCC#N,70.0466,4.1213,-1.0200,11.2451,2.9800,30.2543,0.0000,0.0000,7.2405,0.0000,0.0000,6.0692,0.0000,0.0000,0.0000,11.6827,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0692,0.0000,0.0000,0.0000,0.0000,47.5800,2.0000,0.0000,2.0000,0.0000,0.4117
OCCC#N,42.0999,4.1213,-0.5500,11.2451,3.4500,30.6559,6.6069,0.0000,1.1906,0.0000,0.0000,6.0692,6.4208,0.0000,0.0000,5.2619,0.0000,0.0000,0.0000,0.0000,13.0277,0.0000,6.0692,0.0000,0.0000,0.0000,0.0000,44.0200,2.0000,1.0000,2.0000,1.0000,-0.1151
CCCCS,11.1194,4.1213,0.3500,11.2451,4.3500,38.9891,0.0000,0.8421,0.0000,0.0000,0.0000,18.5945,12.6288,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.8421,12.6288,0.0000,18.5945,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,2.0000,1.7073
CNCCO,14.3645,4.1213,-0.0800,11.2451,3.9200,31.8132,6.6069,0.0000,0.0000,1.1906,0.0000,0.0000,16.9681,0.0000,0.0000,0.0000,1.1906,0.0000,0.0000,0.0000,23.5750,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,32.2600,2.0000,2.0000,2.0000,2.0000,-0.8019
COCCO,12.3645,4.1213,-0.0800,11.2451,3.9200,31.3769,7.8168,0.0000,0.0000,0.0000,0.0000,0.0000,16.4503,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,17.6602,6.6069,0.0000,0.0000,0.0000,0.0000,0.0000,29.4600,2.0000,1.0000,2.0000,2.0000,-0.3749
CCNCC,11.1194,4.1213,-0.0400,11.2451,3.9600,33.3839,0.0000,0.0000,0.0000,1.1302,0.0000,13.0895,12.2405,0.0000,0.0000,0.0000,1.1302,0.0000,0.0000,0.0000,12.2405,0.0000,13.0895,0.0000,0.0000,0.0000,0.0000,12.0300,1.0000,1.0000,1.0000,2.0000,0.6098
C=COC=C,32.9126,4.1213,-0.7200,11.2451,3.2800,31.5684,6.5789,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,18.4105,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.5789,0.0000,18.4105,0.0000,0.0000,0.0000,9.2300,1.0000,0.0000,1.0000,2.0000,1.2900
CCOC=O,23.3191,4.1213,-0.5300,11.2451,3.4700,30.7442,11.2668,1.2100,0.0000,0.0000,0.0000,6.6069,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.9468,11.2668,6.6069,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,2.0000,0.1763
C1CCOC1,15.2193,3.5355,-0.0400,22.8864,0.6184,31.9418,1.1495,0.0000,0.0000,0.0000,0.0000,13.0277,11.1577,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.1577,1.1495,13.0277,0.0000,0.0000,0.0000,0.0000,9.2300,1.0000,0.0000,1.0000,0.0000,0.7908
CC(C)CCC(=O)C,62.0915,6.5689,-0.3300,40.3392,5.6700,51.0904,0.9819,4.7945,0.0000,0.0000,6.4208,31.9694,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,0.9819,31.9694,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,3.0000,1.9966
OC(=O)CCC(=O)O,87.0962,6.5689,-1.0600,40.3392,4.9400,45.7456,21.8397,7.5840,0.0000,0.0000,0.0000,11.2154,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,17.4851,11.9386,11.2154,0.0000,0.0000,0.0000,0.0000,74.6000,4.0000,2.0000,4.0000,3.0000,-0.0702
OC(=O)/C=C/C(=O)O,113.4640,6.5689,-1.3200,40.3392,4.6800,45.0560,20.6649,7.2392,0.0000,0.0000,0.0000,0.0000,0.0000,12.0453,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.8283,11.0758,0.0000,12.0453,0.0000,0.0000,0.0000,74.6000,4.0000,2.0000,4.0000,2.0000,-0.2882
OC(=O)/C=C/C(=O)O,113.4640,6.5689,-1.3200,40.3392,4.6800,45.0560,20.6649,7.2392,0.0000,0.0000,0.0000,0.0000,0.0000,12.0453,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.8283,11.0758,0.0000,12.0453,0.0000,0.0000,0.0000,74.6000,4.0000,2.0000,4.0000,2.0000,-0.2882
CC(C)COC(=O)C,64.2332,6.5689,-0.5300,40.3392,5.4700,49.8390,10.7638,1.0423,0.0000,0.0000,6.6069,19.7654,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.7792,10.7638,19.7654,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,3.0000,1.1965
CC(=NNC(=O)N)C,99.2906,6.5689,-1.0600,40.3392,4.9400,47.7508,6.9237,6.2065,0.0000,6.0311,10.2203,12.6354,0.0000,0.0000,0.0000,0.0000,10.8257,6.9237,0.0000,0.0000,6.2065,0.0000,12.6354,5.4258,0.0000,0.0000,0.0000,67.4800,4.0000,2.0000,4.0000,2.0000,0.0445
CCCCCCCCCC(=O)OCC,132.2834,10.6484,-0.5300,1175.4808,9.5572,88.0287,10.7638,0.7070,0.0000,0.0000,0.0000,64.8972,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.4439,10.7638,64.8972,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,10.0000,3.6602
CCOC(=O)CCCCCCCCC(=O)OCC,201.8339,13.6400,-1.0600,7689.9479,11.4261,110.0336,21.5277,7.0252,0.0000,0.0000,0.0000,65.0833,9.4737,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.4990,21.5277,65.0833,0.0000,0.0000,0.0000,0.0000,52.6000,4.0000,0.0000,4.0000,13.0000,3.2034
CCCCCCCCCC(=O)OC,121.2587,9.9413,-0.5300,740.5307,9.3836,81.6637,10.7638,0.7629,0.0000,0.0000,0.0000,58.4764,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.4998,10.7638,58.4764,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,9.0000,3.2731
CCCCCC(=O)C,64.0322,6.4058,-0.3300,48.2755,5.6700,51.0904,0.9819,4.7945,0.0000,0.0000,0.0000,38.3903,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,0.9819,38.3903,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,4.0000,2.1377
C/C=C/C=C/C(=O)O,119.7353,6.4058,-1.0500,48.2755,4.9500,48.1405,11.7183,1.0423,0.0000,0.0000,0.0000,6.0760,0.0000,24.1974,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8369,6.9237,6.0760,24.1974,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,2.0000,1.2003
CC(C)CCOC=O,59.5489,6.4058,-0.5300,48.2755,5.4700,49.8390,11.2668,1.0423,0.0000,0.0000,6.4208,19.4485,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.7792,11.2668,19.4485,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,4.0000,1.1965
COCCOC(=O)C,67.3191,6.4058,-0.5700,48.2755,5.4300,48.5876,17.3707,1.1028,0.0000,0.0000,0.0000,7.1098,16.0806,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,17.1834,17.3707,7.1098,0.0000,0.0000,0.0000,0.0000,35.5300,3.0000,0.0000,3.0000,4.0000,0.1929
BrCCCCBr,17.5098,4.8284,0.9600,20.9863,4.9600,55.5692,0.0000,5.5376,0.0000,0.0000,0.0000,11.7509,22.3508,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.5376,22.3508,0.0000,11.7509,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,3.0000,2.5504
CCCCCBr,15.9001,4.8284,0.4800,20.9863,4.4800,48.0666,0.0000,0.6203,0.0000,0.0000,0.0000,24.5926,15.9299,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.6203,15.9299,0.0000,24.5926,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,3.0000,2.5595
CCCCCC,12.0000,4.8284,0.0000,20.9863,4.0000,40.5640,0.0000,0.0000,0.0000,0.0000,0.0000,33.6402,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,33.6402,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,3.0000,2.5686
ClC/C=C/CCl,34.8127,4.8284,0.3200,20.9863,4.3200,47.7510,0.0000,11.7600,0.0000,0.0000,0.0000,0.0000,17.6770,6.7131,0.0000,0.0000,0.0000,0.0000,0.0000,11.7600,17.6770,0.0000,0.0000,6.7131,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,2.0000,2.0202
CCCCCN,15.9001,4.8284,-0.0400,20.9863,3.9600,39.5389,0.0000,0.0000,0.0000,0.0000,1.0743,25.8072,5.7337,0.0000,0.0000,0.0000,1.0743,0.0000,0.0000,0.0000,5.7337,0.0000,25.8072,0.0000,0.0000,0.0000,0.0000,26.0200,1.0000,1.0000,1.0000,3.0000,1.1233
N#CCCC#N,79.0962,4.8284,-1.0200,20.9863,2.9800,36.6192,0.0000,0.0000,7.1846,0.0000,0.0000,12.4900,0.0000,0.0000,0.0000,11.6827,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,12.4900,0.0000,0.0000,0.0000,0.0000,47.5800,2.0000,0.0000,2.0000,1.0000,0.7988
CCCCC=O,28.1648,4.8284,-0.3300,20.9863,3.6700,38.3605,1.0936,4.7945,0.0000,0.0000,0.0000,25.5486,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,1.0936,25.5486,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,3.0000,1.3635
OCCCCO,17.5098,4.8284,-0.0800,20.9863,3.9200,37.4225,7.7610,0.0000,0.0000,0.0000,0.0000,13.0277,11.5273,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,19.2883,0.0000,13.0277,0.0000,0.0000,0.0000,0.0000,40.4600,2.0000,2.0000,2.0000,3.0000,-0.2548
OCC#CCO,59.3526,4.8284,-0.5200,20.9863,3.4800,36.4218,13.2138,0.0000,0.0000,0.0000,0.0000,0.0000,11.0270,0.0000,0.0000,7.0745,0.0000,0.0000,0.0000,0.0000,24.2407,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,40.4600,2.0000,2.0000,2.0000,0.0000,-1.0256
CCCCCS,15.9001,4.8284,0.3500,20.9863,4.3500,45.3541,0.0000,0.7862,0.0000,0.0000,0.0000,25.0153,12.6288,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.7862,12.6288,0.0000,25.0153,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,3.0000,2.0944
COCCOC,17.5098,4.8284,-0.0800,20.9863,3.9200,38.0612,7.7610,0.0000,0.0000,0.0000,0.0000,0.0000,23.1904,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,23.1904,7.7610,0.0000,0.0000,0.0000,0.0000,0.0000,18.4600,2.0000,0.0000,2.0000,3.0000,0.2792
CCCOC=O,29.7744,4.8284,-0.5300,20.9863,3.4700,37.1091,11.2668,1.1541,0.0000,0.0000,0.0000,13.0277,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.8909,11.2668,13.0277,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,3.0000,0.5634
ClCCOC=C,31.7744,4.8284,-0.1700,20.9863,3.8300,42.5613,6.5789,5.8800,0.0000,0.0000,0.0000,0.0000,11.3437,7.1577,0.0000,0.0000,0.0000,0.0000,0.0000,5.8800,11.3437,6.5789,0.0000,7.1577,0.0000,0.0000,0.0000,9.2300,1.0000,0.0000,2.0000,3.0000,1.3853
CCSSCC,17.5098,4.8284,0.7000,20.9863,4.7000,47.4803,0.0000,11.3332,0.0000,0.0000,0.0000,11.5057,17.7176,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.3332,17.7176,0.0000,11.5057,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.0000,3.0000,2.4016
C1CCCCC1,15.5098,4.2426,0.0000,34.3995,1.0000,39.5581,0.0000,0.0000,0.0000,0.0000,0.0000,33.1373,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,33.1373,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.3226
C1CCC=CC1,33.0587,4.2426,-0.2600,34.3995,0.8522,38.8685,0.0000,0.0000,0.0000,0.0000,0.0000,25.3385,0.0000,7.1092,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,25.3385,7.1092,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,2.1046
C1CNCCN1,21.0196,4.2426,-0.0800,34.3995,0.9537,37.9280,0.0000,0.0000,0.0000,7.6601,0.0000,0.0000,23.7231,0.0000,0.0000,0.0000,7.6601,0.0000,0.0000,0.0000,23.7231,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,24.0600,2.0000,2.0000,2.0000,0.0000,-0.8208
C1OCOCO1,21.5098,4.2426,-0.1200,34.3995,0.9308,35.8039,14.8004,0.0000,0.0000,0.0000,0.0000,0.0000,14.2106,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,14.2106,14.8004,0.0000,0.0000,0.0000,0.0000,0.0000,27.6900,3.0000,0.0000,3.0000,0.0000,-0.0777
C1CCNCC1,19.4099,4.2426,-0.0400,34.3995,0.9768,38.7431,0.0000,0.0000,0.0000,1.0743,0.0000,19.3864,11.7376,0.0000,0.0000,0.0000,1.0743,0.0000,0.0000,0.0000,11.7376,0.0000,19.3864,0.0000,0.0000,0.0000,0.0000,12.0300,1.0000,1.0000,1.0000,0.0000,0.7509
OC(=O)CCCC(=O)O,98.6166,7.2760,-1.0600,65.1470,6.9400,52.1105,21.5277,7.5281,0.0000,0.0000,0.0000,17.9482,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,17.1172,11.9386,17.9482,0.0000,0.0000,0.0000,0.0000,74.6000,4.0000,2.0000,4.0000,4.0000,0.3169
CC(C)CNCC(C)C,49.5880,7.2760,-0.0400,65.1470,7.9600,58.8437,0.0000,0.0000,0.0000,0.9066,13.0895,25.6833,12.2405,0.0000,0.0000,0.0000,0.9066,0.0000,0.0000,0.0000,12.2405,0.0000,25.6833,0.0000,0.0000,0.0000,0.0000,12.0300,1.0000,1.0000,1.0000,4.0000,1.8760
CC(O)CNCC(C)O,56.0782,7.2760,-0.1200,65.1470,7.8800,55.7023,12.2079,0.0000,0.0000,1.0275,0.0000,23.3026,12.2405,0.0000,0.0000,0.0000,1.0275,0.0000,0.0000,0.0000,37.5380,0.0000,10.2131,0.0000,0.0000,0.0000,0.0000,52.4900,3.0000,3.0000,3.0000,4.0000,-0.6684
OC(=O)COCC(=O)O,98.6166,7.2760,-1.1000,65.1470,6.9000,50.8591,28.1346,7.7746,0.0000,0.0000,0.0000,0.0000,9.8434,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,27.2071,18.5455,0.0000,0.0000,0.0000,0.0000,0.0000,83.8300,5.0000,2.0000,5.0000,4.0000,-0.8278
CCCCCCCC(=O)OC,99.7359,8.5271,-0.5300,266.8494,7.3659,68.9339,10.7638,0.8747,0.0000,0.0000,0.0000,45.6347,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.6115,10.7638,45.6347,0.0000,0.0000,0.0000,0.0000,26.3000,2.0000,0.0000,2.0000,7.0000,2.4989
CCCCCCC(=O)C,73.8819,7.1129,-0.3300,84.6271,7.6700,57.4554,0.9260,4.7945,0.0000,0.0000,0.0000,44.8111,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,0.9260,44.8111,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,5.0000,2.5248
CCCCCCC(=O)O,76.2304,7.1129,-0.5300,84.6271,7.4700,55.8847,10.7638,0.9864,0.0000,0.0000,0.0000,37.2106,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.7810,5.9693,37.2106,0.0000,0.0000,0.0000,0.0000,37.3000,2.0000,1.0000,2.0000,5.0000,2.0234
CCOCCOC(=O)C,77.6173,7.1129,-0.5700,84.6271,7.4300,54.9526,17.3707,1.0469,0.0000,0.0000,0.0000,13.5306,16.0806,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,17.1275,17.3707,13.5306,0.0000,0.0000,0.0000,0.0000,35.5300,3.0000,0.0000,3.0000,5.0000,0.5800
OC(=O)CCCCCC(=O)O,119.8662,8.6902,-1.0600,194.5878,8.9400,64.8404,21.5277,7.4164,0.0000,0.0000,0.0000,30.7898,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,17.0055,11.9386,30.7898,0.0000,0.0000,0.0000,0.0000,74.6000,4.0000,2.0000,4.0000,6.0000,1.0911
OC(=O)CCSCCC(=O)O,124.0079,8.6902,-0.7100,194.5878,9.2900,68.5986,20.6649,12.9223,0.0000,0.0000,0.0000,11.7222,18.1827,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.7529,34.9412,11.0758,11.7222,0.0000,0.0000,0.0000,0.0000,74.6000,4.0000,2.0000,5.0000,6.0000,0.6630
OC(=O)CCCCCCCCC(=O)O,151.4510,10.8116,-1.0600,926.9276,10.9400,83.9352,21.5277,7.2488,0.0000,0.0000,0.0000,50.0523,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.8378,11.9386,50.0523,0.0000,0.0000,0.0000,0.0000,74.6000,4.0000,2.0000,4.0000,9.0000,2.2524
[O-][N+](=O)OCCOCCOCCO[N+](=O)[O-],183.1954,12.2258,-1.6800,2558.9153,12.3200,90.2322,25.0279,0.0000,0.0000,5.8777,0.0000,0.0000,34.1320,19.9874,0.0000,0.0000,5.8777,0.0000,0.0000,0.0000,34.1320,25.0279,0.0000,0.0000,0.0000,0.0000,0.0000,123.2000,10.0000,0.0000,10.0000,11.0000,-0.8458
CCCCCCBr,23.3610,5.5355,0.4800,35.5096,6.4800,54.4315,0.0000,0.5645,0.0000,0.0000,0.0000,31.0134,15.9299,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.5645,15.9299,0.0000,31.0134,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,4.0000,2.9466
CCCCCCN,23.3610,5.5355,-0.0400,35.5096,5.9600,45.9039,0.0000,0.0000,0.0000,0.0000,1.0184,32.2280,5.7337,0.0000,0.0000,0.0000,1.0184,0.0000,0.0000,0.0000,5.7337,0.0000,32.2280,0.0000,0.0000,0.0000,0.0000,26.0200,1.0000,1.0000,1.0000,4.0000,1.5104
CCCCCCO,23.3610,5.5355,-0.0400,35.5096,5.9600,45.3582,1.0378,0.0000,0.0000,0.0000,0.0000,32.2902,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.1443,0.0000,32.2902,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,4.0000,1.5440
CCCCOC=C,36.6898,5.5355,-0.4600,35.5096,5.5400,44.9879,6.5789,0.0000,0.0000,0.0000,0.0000,19.4485,4.7369,7.2998,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7369,6.5789,19.4485,7.2998,0.0000,0.0000,0.0000,9.2300,1.0000,0.0000,1.0000,4.0000,1.9376
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OCCNCCO,28.8708,5.5355,-0.1200,35.5096,5.8800,42.9724,13.2138,0.0000,0.0000,1.1393,0.0000,0.0000,23.5128,0.0000,0.0000,0.0000,1.1393,0.0000,0.0000,0.0000,36.7266,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,52.4900,3.0000,3.0000,3.0000,4.0000,-1.4394
CCCOCCC,23.3610,5.5355,-0.0400,35.5096,5.9600,45.6775,1.0378,0.0000,0.0000,0.0000,0.0000,26.0554,11.6606,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.6606,1.0378,26.0554,0.0000,0.0000,0.0000,0.0000,9.2300,1.0000,0.0000,1.0000,4.0000,1.8110
ClCCOCCCl,28.8708,5.5355,0.5400,35.5096,6.5400,53.5542,6.6069,6.5216,0.0000,0.0000,0.0000,0.0000,28.8247,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.5216,28.8247,6.6069,0.0000,0.0000,0.0000,0.0000,0.0000,9.2300,1.0000,0.0000,3.0000,4.0000,1.4806
OCCOCCO,26.1159,5.5355,-0.1200,35.5096,5.8800,42.5361,14.3724,0.0000,0.0000,0.0000,0.0000,0.0000,23.0572,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,30.8227,6.6069,0.0000,0.0000,0.0000,0.0000,0.0000,49.6900,3.0000,2.0000,3.0000,4.0000,-1.0124
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CCCCCCCO,29.3681,6.2426,-0.0400,61.4996,5.9600,51.7231,0.9819,0.0000,0.0000,0.0000,0.0000,38.7110,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0884,0.0000,38.7110,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,5.0000,1.9311
CCCCCCC=O,43.5936,6.2426,-0.3300,61.4996,5.6700,51.0904,0.9819,4.7945,0.0000,0.0000,0.0000,38.3903,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,4.7945,0.9819,38.3903,0.0000,0.0000,0.0000,0.0000,17.0700,1.0000,0.0000,1.0000,5.0000,2.1377
CCCCNCCO,33.5098,6.2426,-0.0800,61.4996,5.9200,50.9081,6.6069,0.0000,0.0000,1.0230,0.0000,19.3864,16.9681,0.0000,0.0000,0.0000,1.0230,0.0000,0.0000,0.0000,23.5750,0.0000,19.3864,0.0000,0.0000,0.0000,0.0000,32.2600,2.0000,2.0000,2.0000,5.0000,0.3594
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COCCOCCO,32.6550,6.2426,-0.1200,61.4996,5.8800,49.2203,14.3165,0.0000,0.0000,0.0000,0.0000,0.0000,27.7940,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,28.8968,13.2138,0.0000,0.0000,0.0000,0.0000,0.0000,38.6900,3.0000,1.0000,3.0000,5.0000,-0.3583
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CCCCCCCCC,33.3030,6.9497,0.0000,103.6879,8.0000,59.6588,0.0000,0.0000,0.0000,0.0000,0.0000,52.7351,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,52.7351,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0000,3.7299
CCCCCCCCCl,37.8323,6.9497,0.2900,103.6879,8.2900,63.5971,0.0000,0.6675,0.0000,0.0000,0.0000,44.4049,11.6009,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.6675,11.6009,0.0000,44.4049,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.0000,6.0000,3.5647
CCCCCCCCN,37.8323,6.9497,-0.0400,103.6879,7.9600,58.6337,0.0000,0.0000,0.0000,0.0000,0.9066,45.0697,5.7337,0.0000,0.0000,0.0000,0.9066,0.0000,0.0000,0.0000,5.7337,0.0000,45.0697,0.0000,0.0000,0.0000,0.0000,26.0200,1.0000,1.0000,1.0000,6.0000,2.2846
CCCCCCCCO,37.8323,6.9497,-0.0400,103.6879,7.9600,58.0881,0.9260,0.0000,0.0000,0.0000,0.0000,45.1318,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,6.0325,0.0000,45.1318,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,6.0000,2.3182
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CCCCNCCCC,37.8323,6.9497,-0.0400,103.6879,7.9600,58.8437,0.0000,0.0000,0.0000,0.9066,0.0000,38.7728,12.2405,0.0000,0.0000,0.0000,0.9066,0.0000,0.0000,0.0000,12.2405,0.0000,38.7728,0.0000,0.0000,0.0000,0.0000,12.0300,1.0000,1.0000,1.0000,6.0000,2.1582
COCCOCCOC,41.5676,6.9497,-0.1200,103.6879,7.8800,55.9046,14.2606,0.0000,0.0000,0.0000,0.0000,0.0000,34.5342,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,34.5342,14.2606,0.0000,0.0000,0.0000,0.0000,0.0000,27.6900,3.0000,0.0000,3.0000,6.0000,0.2958
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CCCCCCOCCO,47.2193,7.6569,-0.0800,175.0767,7.9200,63.2016,7.5374,0.0000,0.0000,0.0000,0.0000,32.2902,16.4503,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,17.3808,6.6069,32.2902,0.0000,0.0000,0.0000,0.0000,29.4600,2.0000,1.0000,2.0000,7.0000,1.5606
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CCCCCCCCCCO,53.8931,8.3640,-0.0400,292.8861,9.9600,70.8180,0.8142,0.0000,0.0000,0.0000,0.0000,57.9735,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.9208,0.0000,57.9735,0.0000,0.0000,0.0000,0.0000,20.2300,1.0000,1.0000,1.0000,8.0000,3.0924
CCCCOCCOCCO,58.3575,8.3640,-0.1200,292.8861,9.8800,68.3152,14.1489,0.0000,0.0000,0.0000,0.0000,19.4485,27.7940,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,28.7291,13.2138,19.4485,0.0000,0.0000,0.0000,0.0000,38.6900,3.0000,1.0000,3.0000,8.0000,0.8030
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