* Input_File: Samples.sdf"
This file is produced using the NIST program wInChI-1.exe and edited:
The structures which are not convertable using OpenBabel v2.1 are moved
to the end and the InChIs invalidated with a lowercase initial 'i'. 
An empty InChI is put in their place, which causes the molecule not to be compared. 
The input structures file is unchanged.
.
To test InChI use:
    inchiwrite Samples.sdf Samples.txt
    
Structure: 1
InChI=1S/4C5H5.2Fe/c4*1-2-4-5-3-1;;/h4*1-5H;;/q;;2*-1;;+2
AuxInfo=1/0/N:12,14,15,17,16;18,19,22,20,21;1,3,4,6,5;7,8,11,9,10;13;2/E:4*(1,2,3,4,5);;/CRV:2*1.3,2.3,3.3,4.3,5.3;3-1;2-1;;/rA:22nC5Fe+2C5C4-C5C5C5C4-C5C5C5CFeCCCCCCCCC/rB:s1;d1s2;s1s2;s2s4;s2s3d5;s2;s2s7;s2s8;s2d9;s2d7s10;;s12;s12s13;s12s13;s13s15;s13s14s16;s13;s13s18;s13s19;s13s20;s13s18s21;/rC:8.4529,-17.2639,0;9.5359,-11.9699,0;7.8254,-15.2493,0;10.4796,-17.256,0;11.2545,-15.2364,0;9.5392,-13.9965,0;11.3819,-8.5463,0;10.7543,-6.5318,0;8.5739,-6.5392,0;7.9574,-8.5592,0;9.6776,-9.7992,0;16.6151,-17.0901,0;17.6981,-11.796,0;15.9876,-15.0756,0;18.6419,-17.0822,0;19.4168,-15.0627,0;17.7014,-13.8227,0;19.5441,-8.3725,0;18.9165,-6.358,0;16.7361,-6.3655,0;16.1196,-8.3855,0;17.8398,-9.6254,0;
Structure: 2
InChI=1S/2C5H9NO4.2Na/c2*6-3(5(9)10)1-2-4(7)8;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;/q;;2*+1/p-2
AuxInfo=1/1/N:6,4,7,1,2,10,3,9,5,8;17,15,18,12,13,21,14,20,16,19;11;22/E:2*(7,8)(9,10);;/rA:22nCCOCOCCOO-NNa+CCOCOCCO-ONNa+/rB:;d1;s1;d2;s4;s2s6;s2;s1;s7;;;;d12;s12;d13;s15;s13s17;s13;s12;s18;;/rC:11.6222,-9.0456,0;16.135,-9.0456,0;11.6222,-7.7446,0;12.7551,-9.6937,0;16.1351,-7.7446,0;13.8833,-9.0456,0;15.0115,-9.8646,0;17.2679,-9.6937,0;10.1294,-10.06,0;15.0114,-11.1654,0;6.6791,-8.7803,0;11.2606,-17.8137,0;15.7687,-17.8137,0;11.2606,-16.5127,0;12.3935,-18.4664,0;15.7688,-16.5127,0;13.5217,-17.8137,0;14.6451,-18.6374,0;16.9016,-18.4665,0;9.8852,-18.7106,0;14.6451,-19.9382,0;6.1719,-17.2712,0;
Structure: 3
InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3/i1+1,2+1,3+1,4+1,5+1,7+1
AuxInfo=1/0/N:10,11,12,13,14,15,16,17,18,4,2,6,1,5,3,7,9,8/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18)/I:/E:(1,2,3)(4,5)(8,9)/rA:18nCCCCCCCCCC.i13C.i13C.i13CC.i13CCC.i13C.i13/rB:s1;d2;d1;s4;s3d5;s1;s3;s5;s7;P7;s7;s9;P9;s9;s8;P8;s8;/rC:1.9463,.2418,0;4.104,1.4876,0;6.2618,.2418,0;1.9463,-2.2497,0;4.104,-3.4955,0;6.2618,-2.2497,0;-.2115,1.4876,0;8.4196,1.4876,0;4.104,-5.9871,0;1.0343,3.6454,0;-2.3693,2.7334,0;-1.4573,-.6701,0;1.6125,-5.9871,0;4.104,-8.4787,0;6.5956,-5.9871,0;7.1738,3.6454,0;10.5773,2.7334,0;9.6653,-.6701,0;
Structure: 4
InChI=1S/C24H16/c1-2-6-10-14-18-24-20-16-12-8-4-3-7-11-15-19-23(21-22-24)17-13-9-5-1/h5-20H/b9-5-,10-6-,11-7-,12-8-,13-9+,14-10+,15-11+,16-12+,17-13+,18-14+,19-15+,20-16+,23-17-,23-19-,24-18-,24-20-
AuxInfo=1/0/N:13,14,23,24,9,15,1,22,8,18,2,21,7,17,3,20,6,16,4,19,10,11,5,12/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)/rA:24nCCCCCCCCCCCCCCCCCCCCCCCC/rB:d1;s2;d3;s4;d5;s6;d7;s8;s5;t10;s11;d9;d13;d14;d12;s16;s15d17;s12;d19;s20;d21;s1;s22t23;/rC:-1.1625,.0625,0;-.2875,.9417,0;.5875,.0667,0;1.4625,.9458,0;2.3375,.0708,0;3.2125,.95,0;4.0875,.075,0;4.9625,.9542,0;5.8375,.0792,0;2.3333,-1.1667,0;2.3292,-2.4042,0;2.325,-3.6417,0;5.8333,-1.1583,0;5.8292,-2.3958,0;5.825,-3.6333,0;3.2,-4.5167,0;4.075,-3.6375,0;4.6917,-4.7083,0;1.4458,-4.5167,0;.5667,-3.6375,0;-.3125,-4.5125,0;-1.1917,-3.6333,0;-1.1667,-1.175,0;-1.1708,-2.4125,0;
Structure: 5
InChI=1S/C13H16/c1-2-9(1)10(3-4-10)13(9)11(5-6-11)12(13)7-8-12/h1-8H2
AuxInfo=1/0/N:6,7,12,13,8,9,10,11,2,3,4,5,1/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:13nCCCCCCCCCCCCC/rB:s1;s1s2;s1;s1s4;s2;s2s6;s4;s4s8;s5;s5s10;s3;s3s12;/rC:5.3625,-10.8417,0;5.6333,-9.8125,0;4.6042,-10.0833,0;6.3875,-11.1125,0;5.0875,-11.8667,0;5.6292,-8.75,0;6.6583,-9.5375,0;6.9167,-10.1917,0;7.1375,-11.8625,0;4.025,-11.8667,0;5.0833,-12.9292,0;3.6833,-10.6125,0;3.85,-9.3292,0;
Structure: 6
InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3/i1+1,2+1,3+1,4+1,5+1,7+1
AuxInfo=1/0/N:10,11,12,13,14,15,16,17,18,4,2,6,1,5,3,7,9,8/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(13,14,15)(16,17,18)/I:/E:(1,2,3)(4,5)(8,9)/rA:18nCCCCCCCCCC.i13C.i13C.i13CC.i13CCC.i13C.i13/rB:s1;d2;d1;s4;s3d5;s1;s3;s5;s7;s7;s7;s9;s9;s9;s8;s8;s8;/rC:11.1296,-8.8999,0;13.2873,-7.6541,0;15.4451,-8.8999,0;11.1296,-11.3914,0;13.2873,-12.6372,0;15.4451,-11.3914,0;8.9718,-7.6541,0;17.6029,-7.6541,0;13.2873,-15.1288,0;10.2176,-5.4963,0;6.814,-6.4083,0;7.726,-9.8118,0;10.7958,-15.1288,0;13.2873,-17.6204,0;15.7789,-15.1288,0;16.3571,-5.4963,0;19.7606,-6.4083,0;18.8486,-9.8118,0;
Structure: 7
InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59
AuxInfo=1/0/N:1,2,3,4,5,7,6,10,24,21,25,20,8,9,26,23,28,17,27,22,12,16,11,13,35,32,29,19,36,31,30,18,14,15,37,34,39,48,38,33,40,47,43,44,57,55,41,50,42,49,45,46,58,56,59,53,51,60,54,52/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/rB:d1;s1;s1;s2;s2;s3d5;s5;s7;d3;d8;s8;s9s11;s11;d13;d9;s10s16;s15s16;d17;s10;s4s20;s19d20;d21;d4;d6s24;s23s24;s25;s6s12;s27d28;d12s14;s22;s23d31;s31;s32;d26;d27s35;d34s35;s36;s29;s30d39;s38s39;s40;d14;s15s43;d42s43;d44;d18;s19s47;s46s47;s33d48;s45s46;d51;d49s50;s52s53;d33s34;d54s55;s37d38;s56s57;d41s42;s52d58s59;/rC:7,16,0;-3,16,0;10,27,0;14,8,0;-6,27,0;-10,8,0;2,32,0;-17,30,0;2,44,0;22,30,0;-17,42,0;-25,22,0;-8,49,0;-28,46,0;-10,61,0;13,49,0;22,42,0;14,61,0;32,47,0;29,22,0;25,11,0;40,24,0;34,3,0;8,-3,0;-3,-3,0;14,-13,0;-9,-13,0;-21,11,0;-29,3,0;-36,24,0;48,16,0;45,5,0;61,16,0;56,-2,0;8,-23,0;-3,-23,0;13,-35,0;-7,-35,0;-41,5,0;-44,16,0;-51,-2,0;-57,16,0;-31,57,0;-21,65,0;-42,65,0;-24,77,0;25,65,0;34,58,0;27,77,0;44,65,0;-38,77,0;-48,90,0;40,77,0;50,90,0;65,5,0;80,1,0;3,-42,0;3,-60,0;-61,5,0;-79,0,0;
Structure: 8
InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59
AuxInfo=1/0/N:1,2,3,4,5,7,6,10,24,21,25,20,8,9,26,23,28,17,27,22,12,16,11,13,35,32,29,19,36,31,30,18,14,15,37,34,39,48,38,33,40,47,43,44,57,55,41,50,42,49,45,46,58,56,59,53,51,60,54,52/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/rB:d1;s1;s1;s2;s2;s3d5;s5;s7;d3;d8;s8;s9s11;s11;d13;d9;s10s16;s15s16;d17;s10;s4s20;s19d20;d21;d4;d6s24;s23s24;s25;s6s12;s27d28;d12s14;s22;s23d31;s31;s32;d26;d27s35;d34s35;s36;s29;s30d39;s38s39;s40;d14;s15s43;d42s43;d44;d18;s19s47;s46s47;s33d48;s45s46;d51;d49s50;s52s53;d33s34;d54s55;s37d38;s56s57;d41s42;s52d58s59;/rC:6.8736,-10.0319,0;5.5792,-10.0319,0;7.2653,-8.6083,0;7.7806,-11.0681,0;5.1958,-8.6083,0;4.6778,-11.0681,0;6.2264,-7.9597,0;3.7681,-8.2167,0;6.2264,-6.4097,0;8.8153,-8.2167,0;3.7681,-6.6667,0;2.7361,-9.2569,0;4.9361,-5.7611,0;2.3486,-6.1528,0;4.6778,-4.2111,0;7.6528,-5.7611,0;8.8153,-6.6667,0;7.7806,-4.2111,0;10.1097,-6.0181,0;9.7222,-9.2569,0;9.2069,-10.6806,0;11.1444,-8.9958,0;10.3694,-11.7167,0;7.0056,-12.4875,0;5.5792,-12.4875,0;7.7806,-13.7861,0;4.8042,-13.7861,0;3.25,-10.6806,0;2.2181,-11.7167,0;1.3083,-8.9958,0;12.1792,-10.0319,0;11.7917,-11.4569,0;13.8653,-10.0319,0;13.2181,-12.3597,0;7.0056,-15.0764,0;5.5792,-15.0764,0;7.6528,-16.6306,0;5.0639,-16.6306,0;.6639,-11.4569,0;.2764,-10.0319,0;-.6333,-12.3597,0;-1.4083,-10.0319,0;1.9569,-4.725,0;3.25,-3.6889,0;.5333,-3.6889,0;2.8625,-2.1389,0;9.2069,-3.6889,0;10.3694,-4.5986,0;9.4625,-2.1389,0;11.6639,-3.6889,0;1.0514,-2.1389,0;-.2458,-.4542,0;11.1444,-2.1389,0;12.4389,-.4542,0;14.3806,-11.4569,0;16.3222,-11.9722,0;6.3542,-17.5333,0;6.3542,-19.8625,0;-1.9222,-11.4569,0;-4.2514,-12.1,0;
Structure: 9
InChI=1S/2C6H10N2O/c2*1-8(2)5-3-4-7-6-9/h2*3-6H,1-2H3
AuxInfo=1/1/N:7,8,3,4,2,6,5,1,9;16,17,12,13,11,15,14,10,18/E:2*(1,2)/rA:18nN+CCCNCCCO-N+CCCN-CCCO/rB:d1;s2;d3;s4;d5;s1;s1;s6;;d10;s11;d12;s13;s14;s10;s10;d15;/rC:7.2361,-14.7202,0;9.8961,-13.3902,0;11.7558,-15.2499,0;14.1566,-13.9199,0;15.7458,-15.5204,0;18.1466,-14.1904,0;5.6356,-13.3902,0;6.1653,-16.5799,0;19.1723,-15.7008,0;6.8191,-20.0064,0;9.4791,-18.6764,0;11.3388,-20.5361,0;13.7396,-19.2061,0;15.3288,-20.8066,0;17.7296,-19.4766,0;5.2186,-18.6764,0;5.7483,-21.8661,0;18.7553,-20.9869,0;
Structure: 10
InChI=
Structure: 11
InChI=
Structure: 12
InChI=
Structure: 13
InChI=1S/2C8H12/c2*1-2-7(1)5-6-8(7)3-4-8/h2*1-6H2
AuxInfo=1/0/N:1,2,3,4,5,6,7,8;21,22,23,24,25,26,27,28/E:2*(1,2,3,4)(5,6)(7,8)/rA:28nCCCCCCCCHHHHHHHHHHHHCCCCCCCC/rB:s1;;s3;;s5;s1s2s5;s3s4s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s5;s5;;s21;;s23;;s25;s21s22s25;s23s24s26s27;/rC:10.9592,-8.0735,0;11.8557,-8.9926,0;8.7932,-9.0117,0;9.708,-8.087,0;10.9377,-10.2138,0;9.7242,-10.2224,0;10.9293,-9.0003,0;9.7158,-9.0088,0;10.9415,-6.9271,0;11.9934,-7.4531,0;12.4161,-9.6604,0;12.6979,-8.5051,0;7.9171,-8.2233,0;8.0626,-9.6322,0;9.7064,-7.0351,0;8.5839,-7.2089,0;8.5886,-10.2097,0;9.7205,-11.4356,0;11.9982,-10.2051,0;10.9368,-11.4215,0;17.2485,-7.7128,0;18.145,-8.6319,0;15.0825,-8.651,0;15.9973,-7.7264,0;17.227,-9.8531,0;16.0135,-9.8617,0;17.2187,-8.6397,0;16.0051,-8.6481,0;
Structure: 14
InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
AuxInfo=1/1/N:11,6,8,5,1,4,9,10,3,2,7/rA:11nCNNNCCOCNNC/rB:s1;d1;s1;s2;s5;d5;s3d6;s6;s8;s9d10;/rC:3.8747,-2.5396,0;3.8747,-1.7132,0;4.5771,-2.9115,0;3.1309,-2.9115,0;4.5771,-1.3,0;5.2382,-1.7132,0;4.5771,-.4737,0;5.2382,-2.5396,0;6.0646,-1.4653,0;6.0646,-2.7462,0;6.5191,-2.1264,0;
Structure: 15
InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/i6+1,11+0
AuxInfo=1/1/N:11,6,8,5,1,4,9,10,3,2,7/rA:11nCNNN.i15CCO.i16CNNC/rB:s1;d1;s1;s2;s5;d5;s3d6;s6;s8;s9d10;/rC:3.8747,-2.5396,0;3.8747,-1.7132,0;4.5771,-2.9115,0;3.1309,-2.9115,0;4.5771,-1.3,0;5.2382,-1.7132,0;4.5771,-.4737,0;5.2382,-2.5396,0;6.0646,-1.4653,0;6.0646,-2.7462,0;6.5191,-2.1264,0;
Structure: 16
InChI=1S/H2O/h1H2
AuxInfo=1/0/N:1/rA:1nO/rB:/rC:-.8167,-1.4042,0;
Structure: 17
InChI=1S/C38H49N3O12/c1-16-11-10-12-17(2)37(49)41-28-23(15-40-39)32(46)25-26(33(28)47)31(45)21(6)35-27(25)36(48)38(8,53-35)51-14-13-24(50-9)18(3)34(52-22(7)42)20(5)30(44)19(4)29(16)43/h10-16,18-20,24,29-30,34,43-47H,39H2,1-9H3,(H,41,49)/b11-10-,14-13-,17-12-,40-15+
AuxInfo=1/1/N:41,29,39,50,48,23,51,24,38,32,34,30,31,28,7,37,27,36,46,44,16,47,4,33,3,6,5,8,42,49,12,2,11,40,9,10,22,18,21,13,14,52,45,53,20,1,19,17,26,35,25,43,15/rA:53nOCCCCCCCCCCCNNOCOCOONCCCOOCCCCCCCCOCCCCCCCOCOCCCCCCOO/rB:s1;d2;s2;s3;s3;s4;d4;d5;s5;d6s8;s6;d7;s8;s9;s9d12;d10;s10s15;s11;s12;s13;s14;s16;s18;s18;d22;s22;s25;s27;d27;d28;s30;s31;d32;s33;s33;s34;s35;s36;s36;s37;s37;s40;s40;s42;s42;s43;s44;s44s46;s46;s47;d47;s49;/rC:5.4641,2.3182,0;5.4641,3.3182,0;6.3301,3.8182,0;4.5981,3.8182,0;7.1962,3.3182,0;6.3301,4.8182,0;3.7321,3.3182,0;4.5981,4.8182,0;8.0622,3.8182,0;7.4041,2.3401,0;5.4641,5.3182,0;7.1961,5.3182,0;2.866,3.8182,0;3.675,-1.5895,0;8.8053,3.1491,0;8.0622,4.8182,0;6.7349,1.5969,0;8.3986,2.2356,0;5.4641,6.3182,0;7.1961,6.3182,0;2,3.3182,0;3.8315,-2.5772,0;8.9282,5.3182,0;7.9919,1.322,0;9.3322,1.8772,0;2.8726,-2.8612,0;4.2382,-3.4908,0;10.1412,1.2894,0;3.3856,-4.0133,0;4.8675,-4.2679,0;10.7705,.5123,0;5.6765,-4.8557,0;11.1773,-.4013,0;6.6101,-5.2141,0;12.1361,-.1172,0;11.3337,-1.389,0;7.6046,-5.3186,0;12.3695,.8551,0;12.3333,-1.3628,0;11.2292,-2.3835,0;7.6308,-6.3182,0;8.5923,-5.1621,0;12.2015,-2.6169,0;10.8708,-3.3171,0;8.8764,-6.121,0;9.5059,-4.7554,0;12.8899,-1.8915,0;11.7496,-3.7942,0;10.283,-4.1261,0;10.0284,-5.608,0;13.8623,-2.125,0;12.6059,-.9327,0;11.0084,-4.8144,0;
Structure: 18
InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)
AuxInfo=1/1/N:6,4,7,9,8,1,2,3,5/E:(7,8)/CRV:6.5/rA:9nN+O-OCSCCNN/rB:s1;d1;s1;s4;d4;s5;s6s7;d7;/rC:3.0878,1.4239,0;3.9538,1.9239,0;2.2218,1.9239,0;3.0878,.4239,0;2.2788,-.1639,0;3.8968,-.1639,0;2.5878,-1.1149,0;3.5878,-1.1149,0;2,-1.9239,0;
Structure: 19
InChI=1S/C6H9N2O/c9-6-4-7-2-1-3-8(7)5-6/h1-3,6,9H,4-5H2/q+1
AuxInfo=1/0/N:9,7,8,3,4,2,5,6,1/E:(2,3)(4,5)(7,8)/CRV:8+1/rA:9nOCCCNN+CCC/rB:s1;s2;s2;s3;s4s5;s5;d6;d7s8;/rC:6.0777,0,0;5.0777,0,0;4.4899,.809,0;4.4899,-.809,0;3.5388,.5,0;3.5388,-.5,0;2.5878,.809,0;2.5878,-.809,0;2,0,0;
Structure: 20
InChI=1S/C6H5N9O/c1-3(16)9-4-5(10-12-7)8-2-15-6(4)11-13-14-15/h2H,1H3,(H,9,16)
AuxInfo=1/1/N:4,12,2,3,7,6,16,11,1,10,9,15,14,13,8,5/CRV:12.5/rA:16nNCCCOCCNNNNCNNN+N-/rB:s1;s1;s2;d2;s3;d3;s6;d6;s7;s7;s8d11;s8;s9d13;d10;d15;/rC:5.4641,.75,0;4.5981,1.25,0;5.4641,-.25,0;4.5981,2.25,0;3.732,.75,0;6.3301,-.75,0;4.5981,-.75,0;6.3301,-1.75,0;7.2812,-.441,0;3.732,-.25,0;4.5981,-1.75,0;5.4641,-2.25,0;7.2812,-2.059,0;7.869,-1.25,0;2.866,-.75,0;2,-1.25,0;
Structure: 21
InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3
AuxInfo=1/0/N:1,3,4,8,12,13,15,11,5,10,6,14,2,9,7,16/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38nCCCCCCOCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;d5;s6;;s8;s9;s6d10;s9;s9;s10;s5d14;s14;s1;s1;s1;s3;s3;s3;s4;s4;s4;s7;s8;s8;s8;s11;s12;s12;s12;s13;s13;s13;s15;s16;/rC:4.5981,3,0;4.5981,2,0;5.5981,2,0;3.5981,2,0;4.5981,1,0;3.7321,.5,0;2.866,1,0;4.5981,-3,0;4.5981,-2,0;4.5981,-1,0;3.7321,-.5,0;3.5981,-2,0;5.5981,-2,0;5.4641,-.5,0;5.4641,.5,0;6.3301,-1,0;5.2181,3,0;4.5981,3.62,0;3.9781,3,0;5.5981,1.38,0;6.2181,2,0;5.5981,2.62,0;3.5981,2.62,0;2.9781,2,0;3.5981,1.38,0;2.3291,.69,0;3.9781,-3,0;4.5981,-3.62,0;5.2181,-3,0;3.1951,-.81,0;3.5981,-1.38,0;2.9781,-2,0;3.5981,-2.62,0;5.5981,-2.62,0;6.2181,-2,0;5.5981,-1.38,0;6.001,.81,0;6.8671,-.69,0;
Structure: 22
InChI=1S/C6H16N10O4/c1-3(9-11-5(7)13-15(17)18)4(2)10-12-6(8)14-16(19)20/h17-20H,1-2H3,(H3,7,11,13)(H3,8,12,14)/b9-3+,10-4+
AuxInfo=1/1/N:3,12,2,1,15,4,20,11,13,6,14,5,17,8,16,7,18,19,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/gE:(1,2)/rA:36nCCCCNNNNOONCNNCNNOONHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;d1s5;;s4s7;s7;s7;d4;s1;d2;s13;s14;;s15s16;s16;s16;d15;s3;s3;s3;s5;s8;s9;s10;s11;s12;s12;s12;s14;s17;s18;s19;s20;/rC:8.9282,.25,0;8.0622,-.25,0;8.0622,-1.25,0;11.5263,-.25,0;10.6603,.25,0;9.7942,-.25,0;13.2583,-.25,0;12.3923,.25,0;14.1244,.25,0;13.2583,-1.25,0;11.5263,-1.25,0;8.9282,1.25,0;7.1962,.25,0;6.3301,-.25,0;5.4641,.25,0;3.7321,.25,0;4.5981,-.25,0;2.866,-.25,0;3.7321,1.25,0;5.4641,1.25,0;7.4422,-1.25,0;8.0622,-1.87,0;8.6822,-1.25,0;10.6603,.87,0;12.3923,.87,0;14.6613,-.06,0;13.7953,-1.56,0;10.9893,-1.56,0;9.5482,1.25,0;8.9282,1.87,0;8.3082,1.25,0;6.3301,-.87,0;4.5981,-.87,0;2.3291,.06,0;3.1951,1.56,0;4.9272,1.56,0;
Structure: 23
InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1
AuxInfo=1/0/N:1,28,8,14,22,23,5,26,12,16,18,25,4,27,11,15,19,24,6,13,17,3,10,20,7,2,9,21/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24)(26,27,28)/CRV:28+1/rA:58nCNCCCCCCNCCCCCCCCCCCN+CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;d3;s4;d5;s6;;s8;s9;d10;s11;s7d12;s9;s10;s13d15;d7;s17;d18;s19;d20;s21;s21;s20;s17d24;s6;s3d26;s2;s1;s1;s1;s4;s5;s8;s8;s8;s11;s12;s14;s14;s14;s15;s16;s18;s19;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s28;s28;/rC:5.4641,-3.75,0;6.3301,-3.25,0;6.3301,-2.25,0;7.1962,-1.75,0;7.1962,-.75,0;6.3301,-.25,0;6.3301,.75,0;9.7942,3.75,0;9.7942,2.75,0;8.9282,2.25,0;8.0622,2.75,0;7.1962,2.25,0;7.1962,1.25,0;10.6603,2.25,0;8.9282,1.25,0;8.0622,.75,0;5.4641,1.25,0;4.5981,.75,0;3.7321,1.25,0;3.7321,2.25,0;2.866,2.75,0;2.866,3.75,0;2,2.25,0;4.5981,2.75,0;5.4641,2.25,0;5.4641,-.75,0;5.4641,-1.75,0;7.1962,-3.75,0;5.1541,-3.2131,0;4.9272,-4.06,0;5.7741,-4.2869,0;7.7331,-2.06,0;7.7331,-.44,0;10.4142,3.75,0;9.7942,4.37,0;9.1742,3.75,0;8.0622,3.37,0;6.6592,2.56,0;10.3503,1.7131,0;11.1972,1.94,0;10.9703,2.7869,0;9.4651,.94,0;8.0622,.13,0;4.5981,.13,0;3.1951,.94,0;3.486,3.75,0;2.866,4.37,0;2.246,3.75,0;1.69,2.7869,0;1.4631,1.94,0;2.31,1.7131,0;4.5981,3.37,0;6.001,2.56,0;4.9272,-.44,0;4.9272,-2.06,0;6.8862,-4.2869,0;7.7331,-4.06,0;7.5062,-3.2131,0;
Structure: 24
InChI=1S/C14H14O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-/m1/s1
AuxInfo=1/0/N:15,14,12,13,10,11,8,9,6,7,2,5,4,1,3/E:(3,4)(5,6)(7,8)(9,10)/it:im/rA:29nCCOCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;d4;s4;d5;s5;s6;d7;s8;d9;d10s11;d12s13;s1;s2;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;1.322,2.0204,.0003;-.7475,2.025,-1.2105;.7309,-.5033,1.2229;-.4041,3.2405,-1.7715;-1.756,1.2644,-1.7727;.0344,-.7495,2.391;2.0955,-.7203,1.1728;-1.0728,3.6985,-2.8916;-2.4245,1.7223,-2.8924;.7031,-1.2075,3.5111;2.7639,-1.1782,2.2925;-2.0845,2.9407,-3.4505;2.068,-1.4195,3.4626;-.5289,1.8773,.9072;-1.0205,-.3814,.0098;.5123,-.3556,-.8948;1.7367,1.6872,-.8072;.3865,3.8327,-1.3347;-2.0212,.3124,-1.3371;-1.0321,-.5839,2.429;2.6389,-.5325,.2586;-.8049,4.6487,-3.3295;-3.212,1.128,-3.3318;.159,-1.3992,4.4241;3.8298,-1.3481,2.2533;-2.6071,3.2986,-4.3252;2.5905,-1.7769,4.3377;
Structure: 25
InChI=1S/C13H14N4O.C13H12N4O/c2*18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18);1-10,14H,(H,16,18)/b;17-15+
AuxInfo=1/1/N:12,18,9,10,16,17,5,6,14,15,3,13,4,1,11,2,7,8;30,36,27,28,34,35,23,24,32,33,21,31,22,19,29,20,25,26/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17);(3,4)(5,6)(7,8)(9,10)/rA:36nNNCCCCNOCCNCCCCCCCNNCCCCNOCCNCCCCCCC/rB:s1;s1;s2;d3;s3;s4;d4;s5;d6;s7;d9s10;s11;d13;s13;s14;d15;d16s17;;s19;s19;s20;d21;s21;s22;d22;s23;d24;d25;d27s28;s29;d31;s31;s32;d33;d34s35;/rC:2.866,-1,0;3.7321,-.5,0;2.866,-2,0;3.7321,.5,0;2,-2.5,0;3.7321,-2.5,0;4.5981,1,0;2.866,1,0;2,-3.5,0;3.7321,-3.5,0;4.5981,2,0;2.866,-4,0;5.4641,2.5,0;5.4641,3.5,0;6.3301,2,0;6.3302,4,0;7.1962,2.5,0;7.1962,3.5,0;10.0622,-1,0;10.9282,-.5,0;10.0622,-2,0;10.9282,.5,0;9.1962,-2.5,0;10.9282,-2.5,0;11.7943,1,0;10.0622,1,0;9.1962,-3.5,0;10.9282,-3.5,0;11.7943,2,0;10.0622,-4,0;12.6603,2.5,0;12.6603,3.5,0;13.5263,2,0;13.5263,4,0;14.3924,2.5,0;14.3924,3.5,0;
Structure: 26
InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2
AuxInfo=1/0/N:11,10,12,9,14,13,16,15,7,8,4,3,5,2,17,6,1/rA:26nOCCCCOCCCCCCCCCCNHHHHHHHHH/rB:d1;s2;d3;s4;d5;s5;s2d7;s8;d9;s10;s7d11;s4;d13;s14;s3d15;s15;s9;s10;s11;s12;s13;s14;s16;s17;s17;/rC:6.3465,2.0346,0;6.358,1.0347,0;5.4641,.5,0;5.4641,-.5,0;6.358,-1.0347,0;6.3465,-2.0346,0;7.2641,-.5208,0;7.2641,.5208,0;8.1953,1.0777,0;9.1391,.5425,0;9.1391,-.5425,0;8.1953,-1.0777,0;4.5981,-1,0;3.7321,-.5,0;3.7321,.5,0;4.5981,1,0;2.866,1,0;8.1881,1.6977,0;9.6748,.8546,0;9.6748,-.8546,0;8.1881,-1.6977,0;4.5981,-1.62,0;3.1951,-.81,0;4.5981,1.62,0;2.3291,.69,0;2.866,1.62,0;
Structure: 27
InChI=
Structure: 28
InChI=1S/C7H8O4/c1-3(9)5-4(2-8)6(5)7(10)11/h2,5-6,8H,1H3,(H,10,11)/b4-2-/t5-,6+/m0/s1/i1TD,3+1/t1-,5+,6-/m1
AuxInfo=1/1/N:7,4,6,2,1,3,9,5,8,10,11/E:(10,11)/it:im/I:/E:m/it:iM/rA:13nCCCCOC.i13COCOOH.i2H.i3/rB:s1;s1s2;d2;s4;P1;s6;d6;P3;d9;s9;P7;P7;/rC:3.2267,-3.3179,0;5.663,-4.7245,0;3.2267,-6.1311,0;8.4762,-4.7245,0;9.8828,-7.1607,0;1.8201,-.8816,0;3.2267,1.5547,0;-.993,-.8816,0;1.8201,-8.5673,0;-.993,-8.5673,0;3.2267,-11.0036,0;6.0375,1.5584,0;1.2333,3.55,0;
Structure: 29
InChI=1S/C25H47N.C3H9N/c1-8-17(3)13-25(14-18(4)9-2)15-21(7)24(23(26)16-25)22-11-19(5)10-20(6)12-22;1-4(2)3/h7,17-24H,8-16,26H2,1-6H3;1-3H3/q2*+2/t17-,18+,19-,20+,21?,22?,23?,24?,25+;
AuxInfo=1/0/N:21,26,18,24,9,8,27,20,25,3,5,7,16,22,12,14,17,23,4,2,11,6,13,10,15,28;30,31,32,29/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(17,18)(19,20);(1,2,3)/CRV:7t,26+2;4+2/rA:32nHCCCCCCCCCCCCCCCCCHCCCCCCCC.3N+2N+2CCC/rB:;s2;s3;s4;s5;s2s6;P2;P4;s6;s10;s11;s10;s13;s12s14;P15;s16;P17;N17;s17;s20;N15;p1s22;N23;s23;s25;s11;s13;;s29;s29;s29;/rC:9.3338,3.7723,0;-2.8515,-3.435,0;-2.7755,-5.1704,0;-.9895,-6.6397,0;1.0245,-5.2084,0;.8725,-3.1944,0;-1.0655,-2.0037,0;-4.3589,-2.751,0;-.9895,-8.679,0;2.8105,-2.2064,0;4.3811,-3.549,0;6.3698,-2.4344,0;3.0131,-.015,0;4.7865,.897,0;6.6105,-.319,0;8.4725,.289,0;9.7011,-1.2564,0;11.0818,.175,0;11.7911,-1.3324,0;9.7011,-2.9157,0;11.3225,-3.9037,0;7.5605,1.239,0;9.8911,1.7963,0;10.9298,3.5443,0;11.9558,1.3656,0;13.4631,2.7083,0;4.1461,-5.0658,0;1.4294,1.0593,0;10.4208,-7.3208,0;12.3228,-6.4375,0;8.7049,-6.1153,0;10.2348,-9.4097,0;
Structure: 30
InChI=1S/C6H6O5/c7-1-2-3(5(8)9)4(2)6(10)11/h1,3-4,7H,(H,8,9)(H,10,11)/b2-1-/t3-,4+/m0/s1
AuxInfo=1/1/N:4,2,1,3,6,9,5,7,8,10,11/E:(3,4)(5,6)(8,9,10,11)/gE:(1,2)/it:im/rA:11nCCCCOCOOCOO/rB:s1;s1s2;d2;s4;P1;s6;d6;P3;d9;s9;/rC:3.2267,-1.8596,0;5.663,-3.2662,0;3.2267,-4.6728,0;8.4762,-3.2662,0;9.8828,-5.7024,0;1.8201,.5767,0;3.2267,3.013,0;-.993,.5767,0;1.8201,-7.109,0;-.993,-7.109,0;3.2267,-9.5453,0;
Structure: 31
InChI=1S/C6H6O5/c7-1-2-3(5(8)9)4(2)6(10)11/h1,3-4,7H,(H,8,9)(H,10,11)/b2-1-/t3-,4+/m0/s1/i5+1/hD
AuxInfo=1/1/N:4,2,1,3,6,9,5,7,8,10,11/E:(3,4)(5,6)(8,9,10,11)/gE:(1,2)/it:im/I:/E:(8,9)(10,11)/rA:12nCCCCOC.i13OOCOOH.i2/rB:s1;s1s2;d2;s4;P1;s6;d6;P3;d9;s9;s7;/rC:3.2267,-1.7721,0;5.663,-3.1787,0;3.2267,-4.5853,0;8.4762,-3.1787,0;9.8828,-5.6149,0;1.8201,.6642,0;3.2267,3.1005,0;-.993,.6642,0;1.8201,-7.0215,0;-.993,-7.0215,0;3.2267,-9.4578,0;6.0375,3.1042,0;
Structure: 32
InChI=1S/C6H6O5/c7-1-2-3(5(8)9)4(2)6(10)11/h1,3-4,7H,(H,8,9)(H,10,11)/b2-1-/t3-,4+/m0/s1/i5+1
AuxInfo=1/1/N:4,2,1,3,6,9,5,7,8,10,11/E:(3,4)(5,6)(8,9,10,11)/gE:(1,2)/it:im/I:/E:(8,9)(10,11)/rA:11nCCCCOC.i13OOCOO/rB:s1;s1s2;d2;s4;P1;s6;d6;P3;d9;s9;/rC:3.2267,-1.1013,0;5.663,-2.5079,0;3.2267,-3.9145,0;8.4762,-2.5079,0;9.8828,-4.9441,0;1.8201,1.335,0;3.2267,3.7713,0;-.993,1.335,0;1.8201,-6.3507,0;-.993,-6.3507,0;3.2267,-8.787,0;
Structure: 33
InChI=1S/C6H6O5/c7-1-2-3(5(8)9)4(2)6(10)11/h1,3-4,7H,(H,8,9)(H,10,11)/b2-1-/t3-,4+/m0/s1/i5+0
AuxInfo=1/1/N:4,2,1,3,6,9,5,7,8,10,11/E:(3,4)(5,6)(8,9,10,11)/gE:(1,2)/it:im/I:/E:(8,9)(10,11)/rA:11nCCCCOC.i12OOCOO/rB:s1;s1s2;d2;s4;P1;s6;d6;P3;d9;s9;/rC:3.2267,-1.1013,0;5.663,-2.5079,0;3.2267,-3.9145,0;8.4762,-2.5079,0;9.8828,-4.9441,0;1.8201,1.335,0;3.2267,3.7713,0;-.993,1.335,0;1.8201,-6.3507,0;-.993,-6.3507,0;3.2267,-8.787,0;
Structure: 34
InChI=1S/C6H6O5/c7-1-2-3(5(8)9)4(2)6(10)11/h1,3-4,7H,(H,8,9)(H,10,11)/b2-1-/t3-,4+/m0/s1/i5+1/hD
AuxInfo=1/1/N:4,2,1,3,6,9,5,7,8,10,11/E:(3,4)(5,6)(8,9,10,11)/gE:(1,2)/it:im/I:/E:(8,9)(10,11)/rA:12nCCCCOC.i13OOCOOH.i2/rB:s1;s1s2;d2;s4;P1;s6;d6;P3;d9;s9;s7;/rC:3.2267,-1.7721,0;5.663,-3.1787,0;3.2267,-4.5853,0;8.4762,-3.1787,0;9.8828,-5.6149,0;1.8201,.6642,0;3.2267,3.1005,0;-.993,.6642,0;1.8201,-7.0215,0;-.993,-7.0215,0;3.2267,-9.4578,0;6.0375,3.1042,0;
Structure: 35
InChI=1S/C6H6O5/c7-1-2-3(5(8)9)4(2)6(10)11/h1,3-4,7H,(H,8,9)(H,10,11)/b2-1-/t3-,4+/m0/s1/i3+1/hD/b2-1+/m1
AuxInfo=1/1/N:4,2,1,3,6,9,5,7,8,10,11/E:(3,4)(5,6)(8,9,10,11)/gE:(1,2)/it:im/I:m/E:(8,9)(10,11)/rA:12nCCC.i13COCOOCOOH.i2/rB:s1;s1s2;d2;s4;P1;s6;d6;P3;d9;s9;s11;/rC:3.2267,-1.1013,0;5.663,-2.5079,0;3.2267,-3.9145,0;8.4762,-2.5079,0;9.8828,-4.9441,0;1.8201,1.335,0;3.2267,3.7713,0;-.993,1.335,0;1.8201,-6.3507,0;-.993,-6.3507,0;3.2267,-8.787,0;6.0375,-8.7833,0;
Structure: 36
InChI=1S/C6H6O5/c7-1-2-3(5(8)9)4(2)6(10)11/h1,3-4,7H,(H,8,9)(H,10,11)/b2-1-/t3-,4+/m0/s1/i3+1/hD
AuxInfo=1/1/N:4,2,3,1,9,6,5,10,11,7,8/E:(3,4)(5,6)(8,9,10,11)/gE:(1,2)/it:im/I:/E:(8,9)(10,11)/rA:12nCCC.i13COCOOCOOH.i2/rB:s1;s1s2;d2;s4;p1;s6;d6;p3;d9;s9;s11;/rC:3.2267,-1.1013,0;5.663,-2.5079,0;3.2267,-3.9145,0;8.4762,-2.5079,0;10.1078,-.1608,0;1.8201,1.335,0;3.2267,3.7713,0;-.993,1.335,0;1.8201,-6.3507,0;-.993,-6.3507,0;3.2267,-8.787,0;6.9542,-8.8125,0;
Structure: 37
InChI=1S/C6H6O5/c7-1-2-3(5(8)9)4(2)6(10)11/h1,3-4,7H,(H,8,9)(H,10,11)/b2-1-/t3-,4+/m0/s1/i3-1,4+1/hD/b2-1+/m1
AuxInfo=1/1/N:4,2,3,1,9,6,5,10,11,7,8/E:(3,4)(5,6)(8,9,10,11)/gE:(1,2)/it:im/I:m/E:(8,9)(10,11)/rA:12nC.i11CC.i13COCOOCOOH.i2/rB:s1;s1s2;d2;s4;p1;s6;d6;p3;d9;s9;s11;/rC:3.1142,-1.1013,0;5.5505,-2.5079,0;3.1142,-3.9145,0;8.3637,-2.5079,0;9.9953,-.1608,0;1.7076,1.335,0;3.1142,3.7713,0;-1.1055,1.335,0;1.7076,-6.3507,0;-1.1055,-6.3507,0;3.1142,-8.787,0;6.8417,-8.8125,0;
Structure: 38
InChI=1S/C9H16/c1-6-7(2)8(6)9(3,4)5/h6H,1-5H3
AuxInfo=1/0/N:4,5,13,14,15,2,1,3,6/E:(3,4,5)/rA:15nCCCCCCHHHHHHCCC/rB:s1;d1s2;s2;s1;s3;s5;s5;s5;s4;s4;s4;s6;s6;s6;/rC:2.71,-1.1013,0;5.1463,-2.5079,0;2.71,-3.9145,0;7.9595,-2.5079,0;1.3034,1.335,0;1.3034,-6.3507,0;-.1084,3.775,0;3.7375,2.75,0;-1.1417,-.0667,0;10.7708,-2.5042,0;7.9666,.1542,0;8.0291,-5.1542,0;-.1083,-8.7833,0;3.7333,-7.7542,0;-1.1333,-4.9458,0;
Structure: 39
InChI=1S/C25H20/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
AuxInfo=1/0/N:1,12,15,23,2,6,11,13,14,16,22,24,3,5,10,8,19,17,21,25,4,9,18,20,7/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/rA:25nCCCCCCCCCCCCCCCCCCCCCCCCC/rB:d1;s2;d3;s4;s1d5;s4;;s7d8;s9;d10;s11;s8d12;;d14;s15;d16;s7s17;s14d18;s7;d20;s21;d22;s23;s20d24;/rC:.6601,-.6258,0;-.0449,-1.0588,0;-.0215,-1.8839,0;.7062,-2.2771,0;1.4118,-1.839,0;1.3849,-1.0153,0;.7125,-3.4667,0;1.9905,-2.7611,0;1.5692,-3.4732,0;1.9751,-4.192,0;2.8022,-4.1999,0;3.2217,-3.4831,0;2.8133,-2.7672,0;-1.4262,-2.757,0;-1.8475,-3.4691,0;-1.4415,-4.1878,0;-.6144,-4.1957,0;-.195,-3.4789,0;-.6034,-2.7631,0;.7226,-4.6549,0;.0176,-5.0879,0;.041,-5.9131,0;.7687,-6.3062,0;1.4743,-5.8682,0;1.4474,-5.0445,0;
Structure: 40
InChI=1S/C10H7PS.C7H5P.C6H6S/c1-2-8-6-9-3-4-10-7-11(5-1)12(8,9)10;1-3-8-4-2-7(8)5-6(1)8;1-3-7(4-1)5-2-6-7/h1-7H;1-5H;1-6H
AuxInfo=1/0/N:27,25,23,24,26,16,22,17,18,21,20,19;8,13,10,12,14,9,15,11;1,7,2,3,5,6,4/E:;(1,2)(3,4)(6,7);(1,2)(3,4,5,6)/CRV:11.5,12.6;;7.6/rA:27nCCCSCCCCCCPCCCCCCCSPCCCCCCC/rB:s1;d1;d2s3;s4;d4;d5s6;;s8;d8;d9s10;s11;d12;s9;s11s13d14;;d16;s16;s17d18;s19;d19;d20s21;s18;s21d23;s17;d20;d25s26;/rC:-1.1125,1.0292,0;.4625,1.0292,0;-1.1167,-.5458,0;.4583,-.5458,0;2.0333,-.5458,0;.4542,-2.1208,0;2.0292,-2.1208,0;4.1625,1.1833,0;5.7375,1.1833,0;4.1583,-.3917,0;5.7333,-.3917,0;5.7292,-1.9667,0;7.2958,-1.9667,0;7.3125,1.1833,0;7.3083,-.3917,0;-1.1042,-5.2917,0;.4708,-5.2917,0;-1.1083,-6.8667,0;.4667,-6.8667,0;2.0417,-6.8667,0;.4625,-8.4417,0;2.0375,-8.4417,0;-2.2235,-7.9789,0;-.6527,-9.5539,0;1.3068,-4.4294,0;2.8777,-6.0044,0;2.836,-4.5641,0;
Structure: 41
InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2
AuxInfo=1/0/N:11,10,12,9,14,13,16,15,7,8,4,3,5,2,17,6,1/CRV:17-1d2/rA:26nO2-.2CCCCOCCCCCCCCCCNH+.3HHHHHH1.3HH/rB:d1;s2;d3;s4;d5;s5;s2d7;s8;d9;s10;s7d11;s4;d13;s14;s3d15;s15;s9;s10;s11;s12;s13;s14;s16;s17;s17;/rC:6.3215,-8.1237,0;6.333,-9.1236,0;5.4391,-9.6583,0;5.4391,-10.6583,0;6.333,-11.193,0;6.3215,-12.1929,0;7.2391,-10.6791,0;7.2391,-9.6375,0;8.1703,-9.0806,0;9.1141,-9.6158,0;9.1141,-10.7008,0;8.1703,-11.236,0;4.5731,-11.1583,0;3.7071,-10.6583,0;3.7071,-9.6583,0;4.5731,-9.1583,0;2.841,-9.1583,0;8.1631,-8.4606,0;9.6498,-9.3037,0;9.6498,-11.0129,0;8.1631,-11.856,0;4.5731,-11.7783,0;3.1701,-10.9683,0;4.5731,-8.5383,0;2.3041,-9.4683,0;2.841,-8.5383,0;

Structure: 10
CH2DT This structure contains CHDT and CH2T. The fourth H is supposed to be
implicit. OpenBabel does not add implicit hydrogen if there is explicit hydrogen 
already present on the same atom. The structure does not represent good practice.
inChI=1/2CH4/h2*1H4/i2*1TD
AuxInfo=1/0/N:1;5/rA:8nCH.i2HH.i3CH.i2HH.i3/rB:s1;s1;s1;;s5;s5;s5;/rC:4.2375,-1.625,0;5.1577,-1.0937,0;3.3173,-1.0938,0;4.2375,-2.6875,0;7.4833,-1.4375,0;8.4035,-.9062,0;6.5632,-.9063,0;7.4833,-2.5,0;

Structure: 11
cumulenes Not currently supported by OpenBabel
inChI=1/2C6H8.2C5H8.2C4H8/c2*1-3-5-6-4-2;2*1-3-5-4-2;2*1-3-4-2/h2*3-4H,1-2H3;2*3-4H,1-2H3;2*3-4H,1-2H3/b4-3-;;;;4-3-;/t;;5-;;;/m..1.../s1
AuxInfo=1/0/N:10,11,6,9,7,8;21,22,17,20,18,19;15,16,12,14,13;4,5,1,3,2;25,26,24,23;29,30,28,27/E:2*(1,2)(3,4)(5,6);2*(1,2)(3,4);2*(1,2)(3,4)/it:;;im;;;/rA:30nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/rB:d1;d2;s1;s3;;d6;d7;d8;s6;s9;;d12;d13;P12;P14;;d17;d18;d19;P17;N20;;d23;N24;N23;;d27;P28;N27;/rC:-.8212,-1.0385,0;.4993,-1.0377,0;1.6963,-1.0752,0;-1.4822,.1047,0;2.2623,-2.1306,0;5.5792,.0917,0;6.6417,.0917,0;7.7042,.0917,0;8.7667,.0917,0;5.0479,-.8285,0;9.2979,-.8285,0;-.5403,-4.2367,0;.7793,-4.1878,0;1.9769,-4.1817,0;-1.2425,-3.1182,0;2.5809,-5.2158,0;5.55,-2.6875,0;6.6125,-2.6875,0;7.675,-2.6875,0;8.7375,-2.6875,0;5.0187,-3.6077,0;9.2688,-3.6077,0;-1.725,2.125,0;-.6625,2.125,0;-.1312,3.0452,0;-2.2563,3.0452,0;2.8917,2.0292,0;3.9542,2.0292,0;4.4854,2.9493,0;2.3604,2.9493,0;

Structure: 12
cuneane Not currently supported by OpenBabel
inChI=1/C8H8/c1-2-5(1)6-3-4(6)8(2)7(1)3/h1-8H/t1-,2+,3+,4-,5-,6+,7-,8+
AuxInfo=1/0/N:5,6,3,4,2,1,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:16nCCCCCCCCHHHHHHHH/rB:s1;s1;s1s3;s2;s2s5;P3P5;P4P6s7;N1;N2;s5;s6;P7;P8;s4;s3;/rC:7.7462,-8.9513,0;10.8881,-8.9513,0;6.1871,-12.0462,0;6.1589,-15.2163,0;12.2998,-12.1674,0;12.0153,-15.5732,0;9.0612,-13.9671,0;9.0518,-17.1182,0;5.4826,-6.73,0;13.1141,-6.73,0;14.7484,-10.8204,0;15.1758,-15.5732,0;9.0518,-10.8158,0;9.0049,-19.6965,0;3.4209,-16.7707,0;3.1391,-12.8587,0;

Structure: 27
InChI=1S/2C9H14Cl2/c2*1-7(10)3-9(4-7)5-8(2,11)6-9/h2*3-6H2,1-2H3/t2*7-,8-,9-/m10/s1
AuxInfo=1/0/N:21,15,18,19,16,12,20,14,17,22,13;11,4,7,8,1,5,9,3,6,10,2/E:2*(1,2)(3,4,5,6)(7,8)(10,11)/it:2*7-,8-,9+/iN:21,15,19,18,12,16,20,14,17,22,13;11,4,8,7,5,1,9,3,6,10,2/rA:22nCClCCCCCCCClCCClCCCCCCCCCl/rB:;s1s2;P3;s3;s1s5;s6;P6;s7s8;s9;P9;;;s12s13;P14;s14;s12s16;s17;P17;s18s19;s20;P20;/rC:9.2912,-9.4308,0;5.8009,-6.9967,0;7.7063,-7.984,0;5.8986,-9.1405,0;9.1531,-6.3991,0;10.5689,-7.8459,0;11.7408,-6.2812,0;11.8789,-9.3129,0;13.3257,-7.728,0;15.1335,-6.5716,0;15.2311,-8.7153,0;9.6519,-14.7621,0;6.1616,-12.328,0;8.067,-13.3153,0;6.2593,-14.4717,0;9.5138,-11.7304,0;10.9296,-13.1772,0;12.1015,-11.6125,0;12.2396,-14.6442,0;13.6864,-13.0593,0;15.4941,-11.9029,0;15.5918,-14.0466,0;
