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O[CH](C=O)[CH]1OC(=O)[CH](O)[CH]1O,-2.8066,-2.8066000000000004,-4.440892098500626E-16
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CCCCCCCCCCCC[N+](C)(C)C.CC1=CC=C(C=C1)S([O-])(=O)=O,6.593420000000008,5.512620000000003,-1.0808000000000053
CCC[CH]1CC=CC=CC=CC=C[CH](C[CH](O)[CH]([CH](O)CC(=O)C[CH](O)CCCC(=O)C[CH](O)[CH](CC)C(=O)O1)C(O)=O)O[CH]2O[CH](C)[CH](O)[CH](N)[CH]2O.OS(O)(=O)=O,1.9734000000000027,-0.23880000000000012,-2.212200000000003
NC1=NC(=NC(=N1)C2=CC=CC=C2)NC(O)C(Cl)(Cl)Cl.OC(NC3=NC(=NC(=N3)NC(O)C(Cl)(Cl)Cl)C4=CC=CC=C4)C(Cl)(Cl)Cl,5.960900000000003,5.960899999999999,-4.440892098500626E-15
O=C(C1=CC=CS1)C2=CC=CC=C2,2.9791000000000007,2.9790999999999994,-1.3322676295501878E-15
O=C(C[CH](C#N)C1=CC=CC=C1)C2=CC=CC=C2,3.5667800000000023,3.5667839999999993,3.999999997006398E-6
NC1=CC=CC(=C1)S(O)(=O)=O,1.5963,-0.05019999999999947,-1.6464999999999996
CC(C)(O)C(O)=O,-0.15810000000000013,-0.15809999999999996,1.6653345369377348E-16
ClS(=O)(=O)C1=CC=C(Br)C=C1,3.4574000000000007,2.3766000000000003,-1.0808000000000004
CC1=CC=C(C)N1,1.14964,1.6315400000000004,0.48190000000000044
NC1=C(C=C(I)C=C1I)C(O)=O,2.1761999999999997,2.1762000000000006,8.881784197001252E-16
[O-][N+](=O)CC(=O)C1=CC=CC=C1,1.005,1.1460000000000001,0.14100000000000024
CCOC(=O)CC1=CC=CN1,0.6384000000000001,1.1202700000000003,0.48187000000000024
CC(C)(C)C1=CC=CN1,1.8302999999999998,2.3122,0.4819
I[CH](CS(=O)(=O)C1=CC=CC=C1)C#N,2.8682800000000013,1.787484,-1.0807960000000012
ClC[CH](Br)CS(=O)(=O)C1=CC=CC=C1,3.543400000000002,2.4625999999999997,-1.0808000000000022
C1CN(CCO1)CCN2CCOCC2,-0.3491999999999993,-0.34919999999999995,-6.661338147750939E-16
CCC(=O)[CH](I)CS(=O)(=O)C1=CC=CC=C1,3.323800000000002,2.243,-1.0808000000000022
[O-][N+](=O)C1=CC(=C2C(=O)C3=CC=CC=C3OC2=C1)[N+]([O-])=O,2.480600000000001,2.8397,0.3590999999999993
OC1=C(Br)C=C(C=C1)C(=O)C2=CC(=C(O)C=C2)Br,3.8538000000000006,3.8538,-4.440892098500626E-16
NC1=C(Br)C=C(C=C1)C(=O)C2=CC(=C(N)C=C2)Br,3.607000000000001,3.607,-8.881784197001252E-16
CCCCCC(Cl)(CC)CCCCC,5.5346000000000055,5.534600000000001,-4.440892098500626E-15
FC(F)(F)C1=CC(=CC=C1)N=NC2=CC(=CC=C2)C(F)(F)F,5.922800000000004,6.762600000000003,0.8397999999999985
O=S(=O)(C=CC1=CC=CC=C1)C2=CC=CC=C2,4.103100000000002,3.1311999999999998,-0.9719000000000024
I[CH](CS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2,4.393000000000003,3.7320999999999995,-0.6609000000000038
O=C(C=CC1=CC=CC=C1)C2=CC=CC=C2,3.4738000000000016,3.5826999999999996,0.108899999999998
BrC(CS(=O)(=O)C1=CC=CC=C1)CS(=O)(=O)C2=CC=CC=C2,4.859300000000004,2.6977,-2.1616000000000035
CCN(C(=S)NC1=CC=CC=C1)C2=CC=CC=C2,3.909900000000002,3.9098999999999995,-2.6645352591003757E-15
CCCCCC(Cl)(CCCC)CCCCC,6.314800000000006,6.314800000000002,-4.440892098500626E-15
C1=CC=C(C=C1)C2=CN=C(C=N2)C3=CC=CC=C3,3.8106000000000018,3.8105999999999995,-2.220446049250313E-15
O=C(OC1=C2C=CC=CC2=CC=C1)C3=CC=CC=C3,4.059000000000002,4.059,-1.7763568394002505E-15
O=C(C1=CC=CC=C1)C(=CC2=CC=CC=C2)C(=O)C3=CC=CC=C3,4.726900000000003,4.835800000000001,0.10889999999999755
CC(=O)OC(C)=O.NC=N,-0.3518299999999998,-0.35182999999999964,1.6653345369377348E-16
C[CH](Br)[CH](C)C(Cl)(Cl)Cl,3.7761000000000013,3.7760999999999996,-1.7763568394002505E-15
BrC1(Br)C[CH]1C=C,2.678400000000001,2.6784000000000003,-4.440892098500626E-16
CC(=O)O[CH]1CC1(Br)Br,1.8079,1.8079000000000003,2.220446049250313E-16
ClC1(Cl)C[CH]1C=C,2.3662,2.3661999999999996,-4.440892098500626E-16
OC(=O)C1CCC1,0.8711,0.8711,0.0
CCC(Br)(CC)C(O)=O,2.0246999999999997,2.0247,4.440892098500626E-16
CC(C)(C)CC(O)=O,1.5072,1.5072,0.0
OC(=O)C1=C(Cl)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,1.5726000000000002,1.8546000000000005,0.28200000000000025
OC(=O)C1=C(I)C(=CC=C1)[N+]([O-])=O,1.7566,1.8976000000000002,0.14100000000000024
NC1=CC=CC(=C1)C(F)(F)F,2.1792,2.5991000000000004,0.4199000000000006
COS(=O)(=O)C1=CC=C(Br)C=C1,2.865000000000001,1.7842000000000002,-1.0808000000000009
CCCC[CH]1CC1(Br)Br,3.6826000000000025,3.6826000000000008,-1.7763568394002505E-15
CCOC(=O)[C](C)(Br)CC,2.1131,2.1131,0.0
CC(CC(C)(C)C)=NO,2.2727,2.2727000000000004,4.440892098500626E-16
BrC(Br)CS(=O)(=O)C1=CC=CC=C1,3.657000000000002,2.5761999999999996,-1.0808000000000022
[O-][N+](=O)C[CH](N=O)C1=CC=CC=C1,1.3054,1.8662999999999998,0.5609
CCCCOC(=O)[CH]1CC1(Cl)Cl,2.523500000000001,2.5235,-1.3322676295501878E-15
CCCCCC(C)(C)Cl,3.584100000000003,3.5841,-3.1086244689504383E-15
CC(C)(C)SC(C)(C)C,3.316600000000002,3.3166,-1.7763568394002505E-15
CC(=O)OCC1=CC=CC=C1,1.5977999999999999,2.0161,0.4182999999999999
CCCCC(O)CCCC,2.7277000000000013,2.7277,-1.3322676295501878E-15
CCCCC[CH](O)[CH](C)CO,1.556,1.556,0.0
C[C](I)(CS(=O)(=O)C1=CC=CC=C1)C#N,3.2583800000000016,2.1775840000000004,-1.0807960000000012
CC(=O)N(CC(O)=O)C1=CC=CC=C1,1.1241,1.1241,0.0
O=C1OC(=O)[CH]2[CH]3CC[CH](C=C3)[CH]12,0.8981999999999999,0.8981999999999999,0.0
C[CH](Br)[CH](C)S(=O)(=O)C1=CC=CC=C1,3.713000000000002,2.6322,-1.0808000000000018
CC(C)(Br)CS(=O)(=O)C1=CC=CC=C1,3.7146000000000026,2.6338000000000004,-1.0808000000000022
CC1(C)[CH]2CC[C]1(C)C(=O)OC2=O,1.5123,1.5123,0.0
C[Si](C)(CCC(O)=O)O[Si](C)(C)CCC(O)=O,2.3626,2.3626,0.0
CC(=O)OC[CH](Br)CS(=O)(=O)C1=CC=CC=C1,2.867700000000001,1.7869000000000002,-1.0808000000000009
CC[C](C)(O)C1=CC=C(C)C=C1,2.5041200000000003,2.92402,0.4198999999999997
COC(=O)[CH]1CC[C](C)(C(N)=O)C1(C)C,1.0871999999999997,1.0872000000000004,6.661338147750939E-16
CCCCC(C(=O)OCC)C(=O)OCC,1.919,1.9190000000000003,2.220446049250313E-16
[O-][N+](=O)C1=CC=C(SSC2=CC=C(C=C2)[N+]([O-])=O)C=C1,4.020400000000002,4.3024000000000004,0.28199999999999825
I[CH]1CCCC[CH]1S(=O)(=O)C2=CC=CC=C2,4.287300000000003,3.2064999999999997,-1.080800000000003
S(C1=CC=CC=C1)C2=CC=CC=C2,3.8378000000000023,3.837799999999999,-3.1086244689504383E-15
CCOC(=O)C(CCC(C)C)C(=O)OCC,2.165,2.165,0.0
CC1=CC=C(OS(=O)(=O)C2=CC=CC=C2)C=C1,3.8435200000000025,2.76272,-1.0808000000000026
CCCCCCC(C(=O)OCC)C(=O)OCC,2.699200000000001,2.6992,-1.3322676295501878E-15
O=C1O[CH](C2=CC=CC=C2)C3=C1C=CC=C3,2.6220000000000008,3.0418999999999996,0.41989999999999883
[O-][N+](=O)C[CH](NC1=CC=CC=C1)C2=CC=CC=C2,2.6511000000000005,3.2119999999999997,0.5608999999999993
OCC(C1=CC=CC=C1)C2=CC=CC=C2,2.8108000000000004,2.8107999999999995,-8.881784197001252E-16
CC1=CC(=C(C)C=C1)S(=O)(=O)C2=CC=CC=C2,4.2170400000000035,3.13624,-1.0808000000000035
CCCCCC[CH](Cl)CS(=O)(=O)C1=CC=CC=C1,5.1189000000000044,4.038099999999999,-1.0808000000000053
O=C(CC1=CC=CC=C1)CC2=CC=CC=C2,3.0409000000000015,3.0408399999999993,-6.000000000216943E-5
CC1=CC=C(CC2=C(C=CC=C2)C(O)=O)C=C1,3.2840200000000017,3.2839899999999993,-3.0000000002416982E-5
COC1=CC=C(CC2=C(C=CC=C2)C(O)=O)C=C1,2.9842000000000004,2.9841699999999998,-3.0000000000640625E-5
CC(=O)NC1=CC=C(C=C1)S(=O)C2=CC=C(NC(C)=O)C=C2,3.6358000000000015,2.7701,-0.8657000000000017
CC(=O)NC1=CC(=C(SC2=C(O)C=C(NC(C)=O)C=C2)C=C1)O,3.1658000000000004,3.1658,-4.440892098500626E-16
OC1=C(C=CC(=O)C=CC2=C(O)C=CC(=C2)Br)C=C(Br)C=C1,4.700700000000001,4.9185,0.21779999999999866
OC1=CC=C(C=C1O)[CH]2[CH]3COC(=O)[CH]3CC4=CC(=C(O)C=C24)O,1.9861999999999997,1.98617,-2.9999999999752447E-5
CCCCCCCCCCCCC1=CC=CC=C1,6.150000000000007,6.149970000000002,-3.000000000419334E-5
C[Si]1(C)CCC(=O)CC[Si](C)(C)O[Si](C)(C)CCC(=O)CC[Si](C)(C)O1,5.552200000000006,5.552200000000001,-5.329070518200751E-15
COC1=C(O)C=C2[CH]([CH]3COC(=O)[CH]3CC2=C1)C4=CC=C(O)C(=C4)OC,2.5922,2.5921700000000003,-2.9999999999752447E-5
COC1=C(O)C=C2[CH]([CH]3COC(=O)[CH]3CC2=C1)C4=CC=C(O)C(=C4)OC,2.5922,2.5921700000000003,-2.9999999999752447E-5
COC1=CC=C(C=C1OC)[CH]2[CH]3COC(=O)[CH]3CC4=C2C=C(OC)C(=C4)OC,3.1982000000000017,3.19817,-3.0000000001528804E-5
COC1=CC=C(C=C1OC)[CH]2[CH]3COC(=O)[CH]3CC4=C2C=C(OC)C(=C4)OC,3.1982000000000017,3.19817,-3.0000000001528804E-5
CC(=O)OC1=CC=C(C=C1OC(C)=O)[CH]2[CH]3COC(=O)[CH]3CC4=C2C=C(OC(C)=O)C(=C4)OC(C)=O,2.865000000000001,2.8649699999999996,-3.0000000001528804E-5
COC1=C(O)C=CC(=C1)CCCO,1.3256999999999999,1.3256700000000001,-2.9999999999752447E-5
O=C1CCCO1,0.3234,0.3233999999999999,-1.1102230246251565E-16
O=C1CCCN1,-0.10360000000000008,-0.10360000000000003,5.551115123125783E-17
CN1CCCC1=O,0.23859999999999992,0.23860000000000003,1.1102230246251565E-16
OS(=O)(=O)C(Br)(Br)Br,2.7510000000000003,1.1045000000000005,-1.6464999999999999
CC(C)(O)C(Cl)(Cl)Cl,2.127500000000001,2.1274999999999995,-1.3322676295501878E-15
CC[CH](Br)C(N)=O,0.6452000000000001,0.6452000000000004,3.3306690738754696E-16
NC1CCC1,0.4975999999999999,0.49760000000000026,3.885780586188048E-16
OC(=O)C1=CC=C(O1)S(O)(=O)=O,1.3053,-0.34119999999999995,-1.6464999999999999
NC(=O)C1=CC=C(O1)S(N)(=O)=O,0.10670000000000013,-0.9740999999999994,-1.0807999999999995
CC[CH](Br)[CH](C)Br,2.9433000000000016,2.9433000000000007,-8.881784197001252E-16
CC(C)[CH](O)C=O,0.2022,0.20220000000000005,5.551115123125783E-17
CC(C)(C)C[Hg]Cl,2.687100000000001,2.6871,-8.881784197001252E-16
CC(C)(C)NC(N)=O,0.4532000000000002,0.4532000000000005,2.7755575615628914E-16
CCC(N)CC,1.1337,1.1337000000000006,6.661338147750939E-16
NC1=C(I)C=C(C=C1I)[N+]([O-])=O,2.2452000000000005,2.3862000000000005,0.14100000000000001
CCC(Br)(CC)C(N)=O,1.4253999999999998,1.4254000000000002,4.440892098500626E-16
CC(C)(C)COC(S)=S,2.263800000000001,2.2638000000000003,-8.881784197001252E-16
[O-][N+](=O)C1=CC=C(CBr)C=C1,2.1967999999999996,2.7561,0.5593000000000004
CC1=C(Cl)C=CC(=C1)S(Cl)(=O)=O,3.6567200000000017,2.5759199999999995,-1.0808000000000022
CC1=C(O)C=CC(=C1)S(O)(=O)=O,2.02812,0.38162000000000007,-1.6464999999999999
CC(C)(C)C[CH](Br)CBr,3.581000000000002,3.5810000000000004,-1.7763568394002505E-15
OC(=O)CC1=C(Cl)C=CC=C1,1.9671,1.9670699999999997,-3.000000000041858E-5
OC(=O)CC1=CC=C(I)C=C1,1.9183000000000001,1.9182699999999997,-3.000000000041858E-5
CC(C)(C)CC[CH](Br)CBr,3.9711000000000034,3.9711000000000003,-3.1086244689504383E-15
OCNC(=O)CC1=CC=CC=C1,0.2950999999999995,0.29507000000000005,-2.999999999941938E-5
CCOC(=O)C(C(C)=O)C(=O)OCC,0.3178000000000001,0.3178000000000001,0.0
ClC1=CC=CC2=C(C=CC=C12)S(Cl)(=O)=O,4.501500000000002,3.420699999999999,-1.0808000000000026
CC1=CC2=C(C=CC=C2)C=N1,2.54322,2.54322,0.0
CC(C)(Br)C(=O)NC1=CC=CC=C1,2.7986000000000004,2.7986,-4.440892098500626E-16
CC(C)OC(=S)NC1=CC=CC=C1,2.8084000000000007,2.8084,-8.881784197001252E-16
CC(C)(C)COS(=O)OCC(C)(C)C,3.5562000000000022,2.6905000000000006,-0.8657000000000017
OC(=O)C1=C(N=C(N1)C2=CC=CC=C2)C(O)=O,0.9912000000000001,1.4730999999999999,0.4818999999999998
OC(=O)C1=C(N=C(N1)N=NC2=CC=C(C=C2)S(O)(=O)=O)C(O)=O,2.0671,0.9025000000000001,-1.1645999999999999
CC1=CC=C2C=CC=CC2=[N+]1C,1.9727199999999996,2.33192,0.35920000000000063
CC[CH](Br)C(=O)NC1=C(C)C=CC=C1,3.1070200000000012,3.10702,-1.3322676295501878E-15
CC(C)C(C#N)(C(C)C)C(C)C,3.464380000000002,3.464384000000001,3.999999998782755E-6
CC(C)(C)CC(N)CC(C)(C)C,3.1861000000000015,3.1861000000000006,-8.881784197001252E-16
NC1=CC=C(OC2=CC=CC=C2)C=C1,3.0611000000000015,3.0610999999999997,-1.7763568394002505E-15
CCCCCC(C)(Cl)CCCCC,5.144500000000005,5.144500000000001,-4.440892098500626E-15
OC1=C(C=C(Br)C=C1)C(=O)C2=C(O)C=CC(=C2)Br,3.8538000000000006,3.8538,-4.440892098500626E-16
O=C(NC1CCCCC1)C2=CC=CC=C2,2.749100000000001,2.7490999999999994,-1.7763568394002505E-15
BrC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,3.2245000000000017,3.2245,-1.7763568394002505E-15
ClS(=O)(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,3.4703000000000017,2.3895,-1.0808000000000018
CCOC(=O)C1=C2C=CC=CC2=CC=C1OC,3.025100000000002,3.0250999999999997,-2.220446049250313E-15
CCCCCC(Cl)(CCC)CCCCC,5.924700000000006,5.924700000000001,-4.440892098500626E-15
CCCCCC(O)(CCC)CCCCC,4.678200000000004,4.6782,-3.552713678800501E-15
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C)C=C(C)C=C2,4.493460000000003,3.4126600000000002,-1.080800000000003
CCCCCCCCOC(=O)C1=C(C=CC=C1)C(O)=O,3.9021000000000026,3.9021,-2.6645352591003757E-15
CCCCCCCCCCC[CH](O)C(C)(C)C,5.314300000000006,5.314300000000001,-4.440892098500626E-15
OC(C(=O)C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,3.6970000000000027,4.116899999999999,0.4198999999999966
CCCCCCCCCCCCCCCCCN(C)C(=O)OCC,6.946100000000008,6.946100000000003,-5.329070518200751E-15
CC1=CC=C(C=C1)C(Cl)(C2=CC=C(C)C=C2)C3=CC=C(C)C=C3,6.034160000000005,6.454060000000002,0.4198999999999966
CC(=C)[CH]1CC[C]2(CO)CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]12,6.997200000000009,6.997200000000002,-7.105427357601002E-15
S=C1NNC(=S)S1,0.8994799999999998,0.3972,-0.5022799999999998
OC[CH](S)CS,0.20690000000000003,0.2069,-2.7755575615628914E-17
OC(=O)C(O)(O)C(O)(O)C(O)=O,-3.4826,-3.4826000000000006,-4.440892098500626E-16
CC(C)(C)O,0.7771999999999999,0.7772000000000002,3.3306690738754696E-16
ClC1=CC=CC=N1,1.7349999999999997,1.7349999999999994,-2.220446049250313E-16
CC1=[O+][Al]23([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)[O+]=C(C)CC(=[O+]3)C,1.2826999999999997,1.2827000000000004,6.661338147750939E-16
CC1=[O+][Co]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C,1.1065,1.1065000000000003,2.220446049250313E-16
CC1=[O+][Co]23([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)[O+]=C(C)CC(=[O+]3)C,1.661,1.6610000000000003,2.220446049250313E-16
CC1=[O+][Cr]23([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)[O+]=C(C)CC(=[O+]3)C,1.661,1.6610000000000003,2.220446049250313E-16
CC1=[O+][Mn]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C,1.1065,1.1065000000000003,2.220446049250313E-16
CC1=[O+][Ni]2([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C,1.1065,1.1065000000000003,2.220446049250313E-16
CC1=[O+][Th]234([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)([O+]=C(C)CC(=[O+]3)C)[O+]=C(C)CC(=[O+]4)C,2.218,1.8111000000000002,-0.4068999999999998
CC1=[O+][V]2(=O)([O+]=C(C)C1)[O+]=C(C)CC(=[O+]2)C,0.9876999999999999,0.45230000000000015,-0.5353999999999998
CC1=[O+][Zr]234([O+]=C(C)C1)([O+]=C(C)CC(=[O+]2)C)([O+]=C(C)CC(=[O+]3)C)[O+]=C(C)CC(=[O+]4)C,2.2155000000000005,1.8111000000000002,-0.4044000000000003
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