* Input_File: SamplesTechMan.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 SamplesTechMan.sdf SamplesTechMan.txt
There will be several warnings from the InChI code, but there should be no failures.
(The problematic molecules have been isolated.)
    
Structure: 1
InChI=1S/2C4H6/c2*1-3-4-2/h2*3-4H,1-2H2
AuxInfo=1/0/N:1,4,2,3;5,8,6,7/E:2*(1,2)(3,4)/rA:8nCCCCC.2CCC.2/rB:d1;s2;d3;;s5;d6;s7;/rC:5.6324,-8.3849,0;6.9624,-8.3849,0;7.5662,-9.4686,0;9.2343,-9.4686,0;5.452,-11.1351,0;6.782,-11.1351,0;7.3858,-12.2188,0;9.054,-12.2188,0;
Structure: 2
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
AuxInfo=1/0/N:1,2,3,4,5,6/E:(1,2,3,4,5,6)/rA:6nCCCCCC/rB:s1;d1;d2;s3;s4d5;/rC:5.6378,-4.0013,0;5.6378,-5.3313,0;4.4859,-3.3363,0;4.4859,-5.9963,0;3.3341,-4.0013,0;3.3341,-5.3313,0;
Structure: 3
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
AuxInfo=1/0/N:2,4,3,5,1,6,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:8nCCCCCCOO/rB:s1;s1;d2;d3;s4s5;d1;d6;/rC:8.1557,-4.8523,0;7.4908,-6.0041,0;7.4908,-3.7005,0;6.1608,-6.0041,0;6.1608,-3.7005,0;5.4958,-4.8523,0;9.4857,-4.8523,0;4.1658,-4.8523,0;
Structure: 4
InChI=1S/2C10H6S2/c2*1-7-3-11-5-9(7)2-10-6-12-4-8(1)10/h2*1-6H
AuxInfo=1/0/N:2,5,9,11,7,10,4,1,6,3,8,12;14,17,21,23,19,22,16,13,18,15,20,24/E:2*(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:2*11.4/rA:24nCCCCCCCSCCCSCCCCCCC-S+CCCS/rB:s1;s1;d2;s3;s4d5;s6;d7;s4d8;d3;d1;s10s11;;s13;s13;d14;s15;s16d17;s18;s19;s16d20;d15;d13;s22s23;/rC:8.2376,-5.553,0;6.9261,-6.3102,0;8.2376,-4.0387,0;5.6147,-5.553,0;6.9261,-3.2816,0;5.6147,-4.0387,0;4.1746,-3.5708,0;3.2845,-4.7959,0;4.1746,-6.021,0;9.6777,-3.5708,0;9.6777,-6.021,0;10.5678,-4.7959,0;8.3165,-9.9826,0;7.005,-10.7398,0;8.3165,-8.4683,0;5.6936,-9.9826,0;7.005,-7.7112,0;5.6936,-8.4683,0;4.2535,-8.0004,0;3.3634,-9.2255,0;4.2535,-10.4506,0;9.7566,-8.0004,0;9.7566,-10.4506,0;10.6467,-9.2255,0;
Structure: 5
InChI=1S/6C6H9NO2/c6*1-4-6(8)9-5(2)7(4)3/h6*1-3H3
AuxInfo=1/0/N:8,7,9,3,5,2,4,6,1;17,16,18,12,14,11,13,15,10;26,25,27,21,23,20,22,24,19;35,34,36,30,32,29,31,33,28;44,43,45,39,41,38,40,42,37;53,52,54,48,50,47,49,51,46/CRV:7+1,8-1;2*7.5;8-1,9+1;4-1,9+1;7.5/rA:54nOCCN+CO-CCCOCC-N+COCCCOCCN+C-OCCCO+CCNCO-CCCO+CC-NCOCCCOCCNCOCCC/rB:s1;d2;s3;s1d4;s2;s5;s3;s4;;s10;s11;s12;s10d13;d11;s14;s12;s13;;s19;s20;d21;s19s22;d20;s23;s21;s22;;s28;d29;s30;d28s31;s29;s32;s30;s31;;s37;s38;s39;d37s40;d38;s41;s39;s40;;s46;s47;d48;s46d49;d47;s50;s48;s49;/rC:-3.6573,1.9699,0;-4.6323,1.2663,0;-4.2632,.1195,0;-3.0562,.1195,0;-2.6869,1.2663,0;-5.7702,1.6398,0;-1.5486,1.6385,0;-4.9684,-.8484,0;-2.351,-.8484,0;2.6405,1.829,0;1.6655,1.1254,0;2.0346,-.0214,0;3.2416,-.0214,0;3.6109,1.1254,0;.5276,1.4989,0;4.7491,1.4976,0;1.3294,-.9893,0;3.9468,-.9893,0;8.3418,1.6881,0;7.3668,.9845,0;7.736,-.1623,0;8.9429,-.1623,0;9.3122,.9845,0;6.229,1.358,0;10.4505,1.3567,0;7.0307,-1.1302,0;9.6481,-1.1302,0;2.2934,-3.2741,0;1.3184,-3.9776,0;1.6876,-5.1244,0;2.8945,-5.1244,0;3.2638,-3.9776,0;.1806,-3.6042,0;4.4021,-3.6055,0;.9824,-6.0923,0;3.5997,-6.0924,0;8.6616,-2.9923,0;7.6866,-3.6959,0;8.0558,-4.8427,0;9.2628,-4.8427,0;9.632,-3.6959,0;6.5488,-3.3224,0;10.7703,-3.3237,0;7.3506,-5.8106,0;9.968,-5.8106,0;-3.393,-3.038,0;-4.368,-3.7416,0;-3.9988,-4.8884,0;-2.7919,-4.8884,0;-2.4226,-3.7416,0;-5.5058,-3.3682,0;-1.2843,-3.3695,0;-4.704,-5.8563,0;-2.0867,-5.8563,0;
Structure: 6
InChI=1S/2C4H6/c2*1-3-4-2/h2*3-4H,1-2H2
AuxInfo=1/0/N:1,4,2,3;5,8,6,7/E:2*(1,2)(3,4)/rA:8nC.2CCC.2CCCC/rB:s1;d2;s3;;d5;s6;d7;/rC:5.338,-9.1117,0;6.5019,-8.1896,0;7.8101,-9.1117,0;9.1905,-8.1896,0;12.9461,-9.0215,0;14.1099,-8.0995,0;15.4182,-9.0215,0;16.7986,-8.0995,0;
Structure: 7
InChI=1S/C18H12ClN3O3S3/c19-15-13-3-1-2-4-14(13)27-16(15)17(23)21-11-5-7-12(8-6-11)28(24,25)22-18-20-9-10-26-18/h1-10H,(H,20,22)(H,21,23)
AuxInfo=1/1/N:5,4,6,3,17,19,16,14,21,22,18,15,1,2,11,12,36,24,38,20,32,25,37,28,29,23,13,27/E:(5,6)(7,8)(24,25)/CRV:28.6/rA:40nCCCCCCHHHHCCSCCCCCCNCCSCNHSOOHHNHHHCOClHH/rB:a1;a2;a3;a4;a1a5;s6;s3;s4;s5;a1;a11;a2a12;;a14;a15;a16;a17;a14a18;;a20;a21;a22;a20a23;s24;s25;s15s25;d27;d27;s14;s19;s18;s16;s17;s32;s12s32;d36;s11;s21;s22;/rC:6.7502,1.964,0;6.7448,.9408,0;7.6221,.4248,0;8.5094,.9309,0;8.5108,1.9573,0;7.6329,2.4695,0;7.6517,3.2917,0;7.6114,-.5914,0;9.3823,.4191,0;9.3777,2.5031,0;5.7911,2.3174,0;5.1604,1.5114,0;5.7316,.6629,0;.9726,1.5448,0;.4539,.6639,0;.9557,-.224,0;1.9738,-.2315,0;2.4948,.6542,0;1.9906,1.535,0;-2.0927,2.8639,0;-3.1153,2.7743,0;-3.337,1.77,0;-2.4533,1.2536,0;-1.6843,1.9301,0;-.6983,1.6638,0;-.1792,2.549,0;-.5034,.6611,0;-1.681,.4317,0;-.517,-.2934,0;.5006,2.3874,0;2.4192,2.2404,0;3.5146,.6505,0;.4339,-1.0969,0;2.4738,-1.1136,0;3.9069,.0068,0;4.1768,1.5069,0;3.7125,2.5,0;5.4827,3.3019,0;-3.8417,3.5,0;-4.225,1.2583,0;
Structure: 8
InChI=1S/C18H12ClN3O3S3/c19-15-13-3-1-2-4-14(13)27-16(15)17(23)21-11-5-7-12(8-6-11)28(24,25)22-18-20-9-10-26-18/h1-10H,(H,20,22)(H,21,23)
AuxInfo=1/1/N:5,4,6,3,17,19,16,14,21,22,18,15,1,2,11,12,36,24,38,20,32,25,37,28,29,23,13,27/E:(5,6)(7,8)(24,25)/CRV:28.6/rA:40nC.2C.2C.2C.2C.2C.2HHHHC.2C.2SC.2C.2C.2C.2C.2C.2N.2C.2C.2SC.2NHSOOHHNHHHCOClHH/rB:s1;s2;s3;s4;s1s5;s6;s3;s4;s5;s1;s11;s2s12;;s14;s15;s16;s17;s14s18;;s20;s21;s22;s20s23;s24;s25;s15s25;d27;d27;s14;s19;s18;s16;s17;s32;s12s32;d36;s11;s21;s22;/rC:7.2461,-3.3819,0;7.2407,-4.405,0;8.1179,-4.921,0;9.0052,-4.4149,0;9.0108,-3.3886,0;8.1288,-2.8764,0;8.1475,-2.0583,0;8.1114,-5.9372,0;9.8823,-4.9268,0;9.8736,-2.8427,0;6.287,-3.0284,0;5.6563,-3.8344,0;6.2274,-4.6829,0;1.4684,-3.801,0;.9497,-4.6861,0;1.4515,-5.5698,0;2.4738,-5.5773,0;2.9906,-4.6958,0;2.4864,-3.8109,0;-1.5969,-2.4819,0;-2.6153,-2.5757,0;-2.837,-3.5758,0;-1.9575,-4.0923,0;-1.1884,-3.4157,0;-.1983,-3.6821,0;.3166,-2.7968,0;-.0076,-4.6847,0;-1.1851,-4.9141,0;-.0212,-5.6393,0;.9964,-2.9584,0;2.915,-3.1096,0;4.0146,-4.6954,0;.9339,-6.4427,0;2.9738,-6.4594,0;4.4069,-5.339,0;4.6727,-3.8389,0;4.2125,-2.8458,0;5.9827,-2.0439,0;-3.3458,-1.8458,0;-3.7292,-4.0875,0;
Structure: 9
InChI=1S/C18H12ClN3O3S3/c19-15-13-3-1-2-4-14(13)27-16(15)17(23)21-11-5-7-12(8-6-11)28(24,25)22-18-20-9-10-26-18/h1-10H,(H,20,22)(H,21,23)
AuxInfo=1/1/N:5,4,6,3,17,19,16,14,21,22,18,15,1,2,11,12,36,24,38,20,32,25,37,28,29,23,13,27/E:(5,6)(7,8)(24,25)/CRV:28.6/rA:40nCCCCCCHHHHCCSCCCCCCNCCSCNHSOOHHNHHHCOClHH/rB:d1;s2;d3;s4;s1d5;s6;s3;s4;s5;s1;d11;s2s12;;s14;d15;s16;d17;d14s18;;s20;d21;s22;d20s23;s24;s25;s15s25;d27;d27;s14;s19;s18;s16;s17;s32;s12s32;d36;s11;s21;s22;/rC:7.4961,-9.1902,0;7.4907,-10.2134,0;8.3679,-10.7252,0;9.2552,-10.2233,0;9.2608,-9.1969,0;8.3829,-8.6847,0;8.3975,-7.8625,0;8.3614,-11.7414,0;10.1323,-10.7351,0;10.1236,-8.6469,0;6.537,-8.8326,0;5.9063,-9.6386,0;6.4774,-10.4871,0;1.7184,-9.6093,0;1.1997,-10.4903,0;1.7015,-11.3781,0;2.7238,-11.3857,0;3.2406,-10.5,0;2.7364,-9.615,0;-1.3469,-8.2861,0;-2.3653,-8.3799,0;-2.587,-9.38,0;-1.7075,-9.9006,0;-.9343,-9.2199,0;.0517,-9.4904,0;.5708,-8.6052,0;.2466,-10.4931,0;-.9351,-10.7224,0;.2288,-11.4476,0;1.2464,-8.7667,0;3.165,-8.9137,0;4.2646,-10.5037,0;1.1839,-12.2469,0;3.2238,-12.2678,0;4.6569,-11.1432,0;4.9227,-9.6431,0;4.4625,-8.6542,0;6.2327,-7.8481,0;-3.0958,-7.65,0;-3.475,-9.8917,0;
Structure: 10
InChI=1S/2C2H6N4/c2*1-4-6-2-5-3/h2*3H,2H2,1H3/p+2/b5-3?,6-4+;
AuxInfo=1/5/N:7,10,12,8,11,9;1,4,6,2,5,3/rA:13nCNNCN+NCNNCNNH+/rB:s1;s2;s3;s4;t5;;s7;d8;s9;s10;d11;;/rC:4.5538,-7.7208,0;6.6186,-6.5287,0;8.6834,-7.7208,0;10.7482,-6.5287,0;12.813,-7.7208,0;14.8778,-8.9129,0;4.8919,-13.1409,0;6.9567,-11.9488,0;9.0215,-13.1409,0;11.0863,-11.9488,0;13.1511,-13.1409,0;15.2159,-11.9488,0;18.1015,-12.2518,0;
Structure: 11
InChI=1S/3CH8N6/c3*1-4-7(5-2)6-3/h4H,1H3,(H4,2,3,5,6);2*2,4,6H,3H2,1H3/p+3/i2+1;3+1;2+1
AuxInfo=1/6/N:1,6,7,2,4,5,3;15,21,20,16,19,18,17;8,13,14,9,11,12,10/E:(2,3)(5,6);;/rA:23nCNN+NNN.i15NCNNNNN.i15NCNNNNN.i15NH+H+/rB:s1;d2;s3;s3;s4;s5;;s8;s9;s10;s10;d11;s12;;s15;s16;s17;s17;s18;d19;;;/rC:-4.1322,.1134,0;-3.3433,1.2133,0;-1.878,1.2133,0;-.9763,2.3131,0;-.9763,.2825,0;.9961,2.3131,0;.9961,.2825,0;5.3581,.6099,0;6.1471,1.7098,0;7.6123,1.7098,0;8.514,2.8097,0;8.514,.779,0;10.4865,2.8097,0;10.4865,.779,0;5.6399,-3.6844,0;6.4289,-2.5845,0;7.8941,-2.5845,0;8.7958,-1.4847,0;8.7958,-3.5154,0;10.7683,-1.4847,0;10.7683,-3.5154,0;13.3437,1.845,0;13.0647,-2.3519,0;
Structure: 12
InChI=1S/3C7H12N2O/c3*1-9(2)7(3-5-8)4-6-10/h3-6H,1-2H3,(H2,8,10);3-6H,8H2,1-2H3;3-6,8,10H,1-2H3/p+3/b;5-3-,7-4+;6-4-,7-3+,8-5?
AuxInfo=1/6/N:2,4,6,1,8,7,5,10,3,9;12,14,16,11,18,17,15,20,13,19;22,24,26,21,28,27,25,30,23,29/E:3*(1,2)/rA:32nCCN+CCCCCONCCNCCCCCONCCNCCCCCONH+H+/rB:;s2;s3;s1d3;s5;d1;d6;s7;s8;;;s12;s13;d11s13;s15;s11;d16;d17;s18;;;s22;s23;s21s23;d25;d21;s26;s27;d28;;;/rC:8.9324,-13.9798,0;6.3288,-13.7543,0;6.9938,-14.9061,0;6.3288,-16.058,0;8.2674,-14.9061,0;8.9324,-15.8889,0;9.9806,-13.8107,0;9.9806,-16.0016,0;10.9161,-14.5117,0;10.8034,-15.6479,0;17.0139,-14.0587,0;14.4102,-13.8332,0;15.0752,-14.985,0;14.4102,-16.1369,0;16.3489,-14.985,0;17.0139,-15.9678,0;18.0621,-13.8896,0;18.0621,-16.0805,0;18.9976,-14.5905,0;18.8849,-15.7268,0;17.2618,-17.8683,0;14.6582,-17.6429,0;15.3232,-18.7947,0;14.6582,-19.9465,0;16.5968,-18.7947,0;17.2618,-19.7774,0;18.2537,-17.6992,0;18.31,-19.8902,0;19.1328,-18.2875,0;19.1328,-19.5365,0;20.9699,-15.1571,0;21.1849,-18.59,0;
Structure: 13
InChI=1S/3C8H15NO4/c3*1-9(2,3)5-6(8(12)13)4-7(10)11/h3*6H,4-5H2,1-3H3,(H-,10,11,12,13)/p+3
AuxInfo=1/2/N:11,12,13,4,7,5,2,6,10,1,3,8,9;24,25,26,17,20,18,15,19,23,14,16,21,22;37,38,39,30,33,31,28,32,36,27,29,34,35/E:3*(1,2,3)(10,11)(12,13)/CRV:2*9+1,10-1;9+1,13-1/rA:41nOCOCCCCOON+CCCO-COCCCCOON+CCCOCOCCCCOO-N+CCCH+H+/rB:s1;d2;s2;s4;s5;s5;d6;s6;s7;s10;s10;s10;;s14;d15;s15;s17;s18;s18;d19;s19;s20;s23;s23;s23;;s27;d28;s28;s30;s31;s31;d32;s32;s33;s36;s36;s36;;;/rC:3.3928,-4.4127,0;4.486,-5.0439,0;4.486,-6.3063,0;5.5793,-4.4127,0;6.6725,-5.0439,0;7.7658,-4.4127,0;6.6725,-6.3063,0;7.7658,-3.1503,0;8.859,-5.0439,0;7.7658,-6.9374,0;8.3969,-5.8442,0;7.1346,-8.0307,0;8.859,-7.5686,0;12.7253,-4.0295,0;13.8186,-4.6607,0;13.8186,-5.923,0;14.9118,-4.0295,0;16.0051,-4.6607,0;17.0983,-4.0295,0;16.0051,-5.923,0;17.0983,-2.7671,0;18.1915,-4.6607,0;17.0983,-6.5542,0;17.7295,-5.461,0;16.4671,-7.6475,0;18.1915,-7.1854,0;12.8155,-10.0032,0;13.9087,-10.6344,0;13.9087,-11.8968,0;15.002,-10.0032,0;16.0952,-10.6344,0;17.1885,-10.0032,0;16.0952,-11.8968,0;17.1885,-8.7408,0;18.2817,-10.6344,0;17.1885,-12.528,0;17.8197,-11.4347,0;16.5573,-13.6212,0;18.2817,-13.1591,0;20.1303,-6.1203,0;19.9756,-11.9184,0;
Structure: 14
InChI=1S/4C8H9N3OS/c4*1-11(2)9-5-3-7(12)8(13)4-6(5)10-11/h4*3-4H,1-2H3,(H-,9,10,12,13)/p+4
AuxInfo=1/6/N:1,3,8,9,6,7,10,11,4,5,2,12,13;14,16,21,22,19,20,23,24,17,18,15,25,26;27,29,34,35,32,33,36,37,30,31,28,38,39;41,52,46,47,44,45,48,49,42,43,40,50,51/E:4*(1,2)/CRV:11+1,12-1;2*11+1,13-1;11+1,12-1/rA:52nCN+CNNCCCCCCOSCN+CNNCCCCCCOS-CN+CNNCCCCCCOSN+CNNCCCCCCO+SC/rB:s1;s2;s2;s2;s4;s5s6;d6;d7;s8;s9s10;d10;d11;;s14;s15;s15;s15;s17;d18s19;d19;s20;s21;d22s23;d23;s24;;s27;s28;s28;s28;s30;d31s32;d32;s33;s34;d35s36;d36;s37;;s40;s40;s40;d42;s43s44;s44;d45;d46;s47s48;s48;d49;s40;/rC:-4.6599,1.4278,0;-3.5159,.3728,0;-4.6599,-.7386,0;-2.6831,-.7523,0;-2.6268,1.6669,0;-1.4831,-.2877,0;-1.4831,1.0333,0;-.3391,-.9482,0;-.3391,1.6938,0;.8049,-.2877,0;.8049,1.0333,0;1.9489,-.9482,0;1.9489,1.6938,0;-4.8966,-4.1515,0;-3.7526,-5.2065,0;-4.8966,-6.3178,0;-2.9198,-6.3315,0;-2.8635,-3.9123,0;-1.7198,-5.867,0;-1.7198,-4.546,0;-.5758,-6.5275,0;-.5758,-3.8855,0;.5682,-5.867,0;.5682,-4.546,0;1.7122,-6.5275,0;1.7122,-3.8855,0;5.3489,-3.9373,0;6.4929,-4.9923,0;5.3489,-6.1037,0;7.3257,-6.1174,0;7.3821,-3.6982,0;8.5257,-5.6528,0;8.5257,-4.3318,0;9.6697,-6.3133,0;9.6697,-3.6713,0;10.8137,-5.6528,0;10.8137,-4.3318,0;11.9577,-6.3133,0;11.9577,-3.6713,0;6.7038,-.1115,0;5.5598,-1.2228,0;7.5366,-1.2365,0;7.5929,1.1827,0;8.7366,-.772,0;8.7366,.549,0;9.8806,-1.4325,0;9.8806,1.2095,0;11.0246,-.772,0;11.0246,.549,0;12.1686,-1.4325,0;12.1686,1.2095,0;5.6208,1.2625,0;
Structure: 15
InChI=1S/3C6H5NOS/c3*8-3-5-1-7-2-6(5)4-9/h1-4H,(H,7,8,9);1-4,9H;1-4,8H/p-1/b;6-4-;5-3-
AuxInfo=1/6/N:3,2,7,6,5,4,1,9,8;21,20,25,24,23,22,19,27,26;12,11,16,15,14,13,10,18,17/rA:27nN-CCCCCCSONCCCCCCSONCCCCCCSO/rB:s1;s1;d2;d3s4;s4;s5;d6;d7;;s10;d10;d11;s12s13;s13;d14;d15;s16;;d19;s19;s20;d21s22;d22;s23;s24;d25;/rC:-4.4022,1.3491,0;-3.5694,.224,0;-3.513,2.6432,0;-2.3694,.6886,0;-2.3694,2.0096,0;-1.2254,.0281,0;-1.2254,2.6701,0;-.0814,.6886,0;-.0814,2.0096,0;3.5836,1.4066,0;4.4164,.2815,0;4.4727,2.7007,0;5.6164,.7461,0;5.6164,2.0671,0;6.7604,.0856,0;6.7604,2.7276,0;7.9044,.7461,0;7.9044,2.0671,0;3.3018,-2.8539,0;4.1346,-3.979,0;4.191,-1.5598,0;5.3346,-3.5144,0;5.3346,-2.1934,0;6.4786,-4.1749,0;6.4786,-1.5329,0;7.6226,-3.5144,0;7.6226,-2.1934,0;
Structure: 16
InChI=1S/4C5H5N5O/c4*6-5-9-3-2(4(11)10-5)7-1-8-3/h4*1H,(H4,6,7,8,9,10,11)
AuxInfo=1/1/N:8,1,2,3,6,10,9,7,4,5,11;23,16,17,18,21,25,24,22,19,20,26;38,31,32,33,36,40,39,37,34,35,41;53,46,47,48,51,55,54,52,49,50,56/rA:60nCCCNNCNCNNOHHHHCCCNNCNCNNOHHHHCCCNNCNCNNOHHHHCCCNNCNCNNOHHHH/rB:d1;s1;s2;s3;d4s5;s2;d7;s1s8;s6;d3;s10;s10;s5;s9;;d16;s16;s17;s18;d19s20;s17;s22;s16d23;s21;d18;s25;s25;s20;s22;;d31;s31;s32;d33;d34s35;s32;d37;s31s38;s36;s33;s40;s40;s39;s41;;d46;s46;s47;s48;s49s50;s47;d52;s46s53;d51;d48;s55;s50;s54;s49;/rC:-.6233,1.0874,0;-.6198,.3532,0;-1.2647,1.4577,0;-1.2577,-.0232,0;-1.8984,1.0855,0;-1.8991,.3471,0;.079,.1251,0;.514,.7236,0;.0775,1.3222,0;-2.537,-.0293,0;-1.2683,2.1918,0;-3.1784,.341,0;-2.5334,-.7676,0;-2.544,1.4516,0;.3014,2.0252,0;3.8418,1.1996,0;3.8418,.4613,0;3.2022,1.5688,0;3.2022,.0921,0;2.5625,1.1996,0;2.5625,.4613,0;4.5437,.234,0;4.9733,.8346,0;4.5437,1.427,0;1.9229,.0921,0;3.2022,2.3072,0;1.2832,.4613,0;1.9229,-.6462,0;1.9229,1.5688,0;4.771,-.4679,0;-.8348,-3.0371,0;-.8348,-3.7755,0;-1.4787,-2.668,0;-1.4787,-4.1447,0;-2.1183,-3.0371,0;-2.1183,-3.7755,0;-.133,-4.0028,0;.3008,-3.4105,0;-.133,-2.8056,0;-2.758,-4.1447,0;-1.4787,-1.9296,0;-3.3934,-3.7755,0;-2.758,-4.883,0;.0944,-2.1079,0;-2.1183,-1.5604,0;3.7318,-2.7857,0;3.7318,-3.5241,0;3.088,-2.4166,0;3.088,-3.8974,0;2.4484,-2.7857,0;2.4484,-3.5241,0;4.4337,-3.7556,0;4.8674,-3.1549,0;4.4337,-2.5584,0;1.8129,-3.8974,0;3.088,-1.6782,0;1.1732,-3.5241,0;1.8129,-2.4166,0;4.661,-1.8607,0;3.088,-4.6358,0;
Structure: 17
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:8,1,2,3,6,10,9,7,4,5,11/rA:11nCCCNNCNCNNO/rB:d1;s1;s2;s3;d4s5;s2;s7;s1d8;s6;d3;/rC:7.3431,-4.5761,0;7.3431,-5.9061,0;6.1913,-3.9111,0;6.1913,-6.5711,0;5.0395,-4.5761,0;5.0395,-5.9061,0;8.608,-6.3172,0;9.3898,-5.2412,0;8.6081,-4.1651,0;3.8877,-6.5711,0;6.1912,-2.5811,0;
Structure: 18
InChI=1S/3C6H13N3O/c3*1-8(2)5-6(10)7-9(3)4/h3*5H,1-4H3/p+3
AuxInfo=1/5/N:9,10,3,4,7,5,2,8,1,6;19,20,13,14,17,15,12,18,11,16;29,30,23,24,27,25,22,28,21,26/E:3*(1,2)(3,4)/CRV:9+1,10-1;2*8+1,10-1/rA:30nN+NCCCOCNCCNNCCCOCN+CCNNCCCOCN+CC/rB:d1;s1;s1;s2;s5;d5;s7;s8;s8;;s11;s11;s11;d12;s15;s15;d17;s18;s18;;s21;s21;s21;s22;d25;s25;d27;s28;s28;/rC:-3.671,1.3232,0;-2.7271,1.3232,0;-4.359,2.0692,0;-4.3356,.6242,0;-1.7831,1.3232,0;-1.7877,2.4926,0;-.8391,1.3232,0;.1048,1.3232,0;.7717,1.9948,0;.7717,.6563,0;4.5175,1.1607,0;5.5695,1.1607,0;3.9094,1.8598,0;3.8859,.5462,0;6.6262,1.1607,0;6.6215,2.2737,0;7.5702,1.1607,0;8.5141,1.1607,0;9.289,2.0013,0;9.2327,.4374,0;-3.743,-2.376,0;-2.6909,-2.376,0;-4.3511,-1.6769,0;-4.3746,-2.9905,0;-1.6342,-2.376,0;-1.639,-1.2629,0;-.6903,-2.376,0;.2537,-2.376,0;.9159,-1.7044,0;.9159,-3.0429,0;
Structure: 19
InChI=1S/2C8H15NO4/c2*1-9(2,3)5-6(8(12)13)4-7(10)11/h2*6H,4-5H2,1-3H3,(H-,10,11,12,13)/p+1
AuxInfo=1/2/N:11,12,13,4,7,5,2,6,10,1,3,8,9;24,25,26,17,20,18,15,19,23,14,16,21,22/E:2*(1,2,3)(10,11)(12,13)/CRV:9+1,10-1;9+1,13-1/rA:27nO-COCCCCOON+CCCOCOCCCCOO-N+CCCH+/rB:s1;d2;s2;s4;s5;s5;d6;s6;s7;s10;s10;s10;;s14;d15;s15;s17;s18;s18;d19;s19;s20;s23;s23;s23;;/rC:-4.6752,1.5583,0;-3.5819,.9271,0;-3.5819,-.3352,0;-2.4887,1.5583,0;-1.3954,.9271,0;-.3022,1.5583,0;-1.3954,-.3352,0;-.3022,2.8207,0;.7911,.9271,0;-.3022,-.9664,0;.329,.1268,0;-.9334,-2.0597,0;.7911,-1.5976,0;4.6442,1.4096,0;5.7375,.7784,0;5.7375,-.484,0;6.8307,1.4096,0;7.924,.7784,0;9.0172,1.4096,0;7.924,-.484,0;9.0172,2.672,0;10.1104,.7784,0;9.0172,-1.1152,0;9.6484,-.0219,0;8.386,-2.2084,0;10.1104,-1.7463,0;11.8043,-.5056,0;
Structure: 20
InChI=1S/4C9H9N3OS/c4*1-12(2)9-10-5-3-7(13)8(14)4-6(5)11-9/h3-4H,1-2H3,(H,10,11,13,14);3*3-4H,1-2H3,(H,10,11)/p+2
AuxInfo=1/6/N:1,14,8,9,6,7,10,11,2,4,5,3,12,13;15,28,22,23,20,21,24,25,16,18,19,17,26,27;29,42,36,37,34,35,38,39,30,32,33,31,40,41;43,56,50,51,48,49,52,53,44,46,47,45,54,55/E:4*(1,2)/rA:56nCCN+NNCCCCCCOSCCCNNN+CCCCCCOSCCCNNNCCCCCCOSCCCNNNCCCCCCOSC/rB:;s1d2;s2;s2;s4;s5s6;d6;d7;s8;s9s10;d10;d11;s3;;;s15s16;s16;d16;s18;s19s20;d20;d21;s22;s23s24;d24;d25;s17;;;s29s30;s30;d30;s32;s33s34;d34;d35;s36;s37s38;d38;d39;s31;;;s43s44;s44;d44;s46;s47s48;d48;d49;s50;s51s52;d52;d53;s45;/rC:3.4469,-10.6507,0;5.5465,-11.8629,0;4.1468,-11.8629,0;6.3693,-12.9954,0;6.3693,-10.7305,0;7.7005,-12.5628,0;7.7005,-11.163,0;8.9128,-13.2627,0;8.9128,-10.4632,0;10.125,-12.5628,0;10.125,-11.163,0;11.3372,-13.2627,0;11.3372,-10.4632,0;3.4469,-13.0752,0;3.9428,-16.5568,0;6.0425,-17.769,0;4.6427,-17.769,0;6.8652,-18.9015,0;6.8652,-16.6366,0;8.1965,-18.4689,0;8.1965,-17.0691,0;9.4087,-19.1688,0;9.4087,-16.3693,0;10.6209,-18.4689,0;10.6209,-17.0691,0;11.8332,-19.1688,0;11.8332,-16.3693,0;3.9428,-18.9813,0;15.6423,-10.8198,0;17.742,-12.032,0;16.3422,-12.032,0;18.5647,-13.1644,0;18.5647,-10.8996,0;19.896,-12.7319,0;19.896,-11.3321,0;21.1082,-13.4318,0;21.1082,-10.6322,0;22.3204,-12.7319,0;22.3204,-11.3321,0;23.5327,-13.4318,0;23.5327,-10.6322,0;15.6423,-13.2442,0;15.5747,-16.94,0;17.6743,-18.1522,0;16.2746,-18.1522,0;18.4971,-19.2847,0;18.4971,-17.0198,0;19.8283,-18.8521,0;19.8283,-17.4524,0;21.0406,-19.552,0;21.0406,-16.7525,0;22.2528,-18.8521,0;22.2528,-17.4524,0;23.465,-19.552,0;23.465,-16.7525,0;15.5747,-19.3645,0;
Structure: 21
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1+1,4+1D
AuxInfo=1/0/N:1,2,3,4,5,6/E:(1,2,3,4,5,6)/rA:7nCCC.i13CCC.i13H.i2/rB:s1;d1;d2;s3;s4d5;s6;/rC:3.3341,-4.0013,0;3.3341,-5.3313,0;4.486,-3.3363,0;4.486,-5.9963,0;5.6378,-4.0013,0;5.6378,-5.3313,0;6.7896,-5.9963,0;
Structure: 22
InChI=1S/4CH4N2O/c4*2-1(3)4/h4*(H4,2,3,4)/i/hD8
AuxInfo=1/1/N:2,3,4,1;10,11,12,9;18,19,20,17;26,27,28,25/E:4*(2,3)/rA:32nOCNNH.i2H.i2HHOCNNH.i2H.i2HHOCNNH.i2HHH.i2OCNNH.i2HHH.i2/rB:d1;s2;s2;s3;s3;s4;s4;;s9;d10;s10;s11;s9;s12;s12;;s17;d18;s18;s20;s20;s17;s19;;d25;s26;s26;s27;s27;s28;s28;/rC:-1.6834,-1.3334,0;-1.6834,-2.2584,0;-.875,-2.725,0;-2.4792,-2.7209,0;-.075,-2.2667,0;-.875,-3.6584,0;-3.2875,-2.2542,0;-2.4792,-3.65,0;2.325,-1.3334,0;2.325,-2.2584,0;3.1291,-2.725,0;1.525,-2.7209,0;3.1291,-3.6584,0;3.125,-.875,0;.7208,-2.2542,0;1.525,-3.65,0;-1.7373,-5.0792,0;-1.7401,-6.0066,0;-.9369,-6.4724,0;-2.5467,-6.4691,0;-2.5495,-7.3923,0;-3.354,-6.0033,0;-.9666,-4.6009,0;-.9355,-7.3956,0;1.9458,-5.1625,0;1.9458,-6.0875,0;2.75,-6.5542,0;1.1458,-6.5459,0;3.55,-6.0917,0;2.75,-7.4834,0;1.1458,-7.4792,0;.3375,-6.0792,0;
Structure: 23
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i/hD2
AuxInfo=1/1/N:2,3,4,1/E:(2,3)/rA:4nOCN1d2N/rB:d1;s2;s2;/rC:6.9139,-5.7859,0;6.9139,-6.8285,0;7.825,-7.3544,0;6.0169,-7.3498,0;
Structure: 24
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1
AuxInfo=1/0/N:5,6,4,3,2,1/E:(1,2)(3,4)(5,6)/it:im/rA:6nOOCCCC/rB:;s1;s2p3;s4;s3;/rC:8.8223,-7.0809,0;12.3131,-7.0809,0;9.6436,-8.4906,0;11.6928,-8.4906,0;12.514,-9.6906,0;8.8223,-9.6906,0;
Structure: 25
InChI=1S/C4H8O2.C3H8GeO2.C3H8N2S.C3H8O2Si/c2*1-3(5)4(2)6;1-4-5(2)3-6;1-3(4)6(2)5/h2*5-6H,1-2H3;3H2,1-2H3;4-5H,1-2H3/p+1/b2*4-3-;5-4-;6-3-
AuxInfo=1/1/N:4,6,3,5,2,1;18,16,17,15,13,14;20,23,21,24,22,19;12,10,11,7,8,9/E:(1,2)(3,4)(5,6);;;/CRV:;;5+1,6-1;/rA:24nOOCCCCOOSiCCCOOGeCCCSCCN+CN/rB:;s2;s3;s1d3;s5;;;s8;s9;s7d9;s11;;;s14;s15;s13d15;s17;;;s19;s21;s22;s20d22;/rC:6.3919,-3.3677,0;3.3239,-3.3677,0;3.9923,-4.5254,0;3.3239,-5.6831,0;5.7235,-4.5254,0;6.3919,-5.6831,0;11.9937,-3.4128,0;8.8129,-3.4128,0;9.4813,-4.5705,0;8.8129,-5.7281,0;11.3253,-4.5705,0;11.9937,-5.7281,0;17.618,-3.4015,0;14.4936,-3.4015,0;15.162,-4.5592,0;14.4936,-5.7169,0;16.9496,-4.5592,0;17.618,-5.7169,0;21.7308,-2.4008,0;23.7382,-3.4128,0;20.5575,-3.4128,0;21.2259,-4.5705,0;20.5575,-5.7281,0;23.0699,-4.5705,0;
Structure: 26
InChI=
Structure: 27
InChI=1S/4C4H7/c4*1-3-4-2/h4*3-4H,1H2,2H3
AuxInfo=1/0/N:4,1,3,2;8,5,7,6;9,12,10,11;13,16,14,15/CRV:1d;4d;1d;4d/rA:16nCCCC.2CC.2CCC.2CCCCCC.2C/rB:s1;d2;s3;;s5;s6;d7;;s9;d10;s11;;d13;s14;s15;/rC:-4.0308,1.9761,0;-1.8559,.7205,0;.319,1.9761,0;2.4939,.7205,0;6.0569,1.8972,0;8.2318,.6416,0;10.4067,1.8973,0;12.5816,.6416,0;10.7956,-1.0782,0;10.7956,-3.5896,0;8.6207,-4.8452,0;6.4458,-3.5896,0;1.1718,-.6387,0;1.1718,-3.15,0;-1.0031,-4.4057,0;-3.178,-3.15,0;
Structure: 28
InChI=1S/4C7H13/c4*1-4-6-7(3)5-2/h4*4,6-7H,1,5H2,2-3H3/t4*7-/m1111/s1
AuxInfo=1/0/N:7,3,1,6,2,5,4;14,10,8,13,9,12,11;21,17,15,20,16,19,18;28,24,22,27,23,26,25/it:4im/CRV:1d;6d;1d;6d/rA:28nCCCCCCC.2CCCCC.2CCCCCCCCC.2CCCCC.2CC/rB:;s2;p1s2;s4;d5;s6;;;s9;p8s9;s11;s12;d13;;;s16;p15s16;s18;d19;s20;;;s23;p22s23;s25;s26;d27;/rC:-1.4216,2.3997,0;-2.7262,.1402,0;-2.7262,-1.3662,0;-1.4216,.8933,0;-.1171,.1402,0;1.1874,.8933,0;2.4919,.1402,0;6.5584,2.4222,0;5.2538,.1627,0;5.2538,-1.3436,0;6.5584,.9159,0;7.8629,.1627,0;9.1674,.9159,0;10.4719,.1627,0;-1.7834,-2.1832,0;-3.088,-4.4427,0;-3.088,-5.949,0;-1.7834,-3.6895,0;-.4789,-4.4427,0;.8256,-3.6895,0;.8256,-2.1832,0;6.5182,-2.1217,0;5.2137,-4.3812,0;5.2137,-5.8875,0;6.5182,-3.628,0;7.8227,-4.3812,0;9.1273,-3.628,0;9.1273,-2.1217,0;
Structure: 29
InChI=
Structure: 30
InChI=1S/2C4H6O6/c2*5-1(3(7)8)2(6)4(9)10/h2*1-2,5-6H,(H,7,8)(H,9,10)/t2*1-,2-/m10/s1
AuxInfo=1/1/N:4,5,2,9,6,12,1,3,8,10;16,17,14,21,18,24,13,15,20,22/E:2*(1,2)(3,4)(5,6)(7,8,9,10)/gE:2*(1,2)/it:2im/rA:24nOCOCCOHOCOHOOCOCCOHOCOHO/rB:d1;s2;s2;s4;P4;N4;;s5d8;s9;N5;P5;;d13;s14;s14;s16;N16;P16;;s17d20;s21;P17;N17;/rC:-2.8706,2.341,0;-1.7097,1.5633,0;-.6728,2.3974,0;-1.7097,.4925,0;1.1644,.4925,0;-3.0397,.4925,0;-1.7097,-.567,0;2.3254,-1.3559,0;1.1644,-.5782,0;.1275,-1.4123,0;2.4944,.4925,0;1.1644,1.552,0;4.8747,2.3713,0;6.0356,1.5936,0;7.0725,2.4276,0;6.0356,.5228,0;8.9098,.5228,0;4.7056,.5228,0;6.0356,-.5367,0;10.0707,-1.3257,0;8.9098,-.548,0;7.8728,-1.382,0;10.2398,.5228,0;8.9098,1.5823,0;
Structure: 31
InChI=
Structure: 32
InChI=1S/C6H12/c1-4-5(2)6(4)3/h4-6H,1-3H3/t4-,5-,6-
AuxInfo=1/0/N:6,5,4,3,1,2/E:(1,2,3)(4,5,6)/rA:6nCCCCCC/rB:s1;s1s2;P2;N1;P3;/rC:7.2438,-5.0912,0;7.2438,-6.6925,0;5.857,-5.8919,0;8.0444,-8.0793,0;8.0444,-3.7045,0;4.1994,-5.8919,0;
Structure: 33
InChI=1S/2C9H12/c2*1-4-7-8(5-2)9(7)6-3/h2*4-6H,1-3H3/b7-4-,8-5+,9-6-;7-4-,8-5-,9-6-
AuxInfo=1/0/N:18,17,16,14,13,15,12,10,11;9,8,7,5,4,6,3,1,2/E:2*(1,2,3)(4,5,6)(7,8,9)/rA:18nCCCCCCCCCCCCCCCCCC/rB:s1;s1s2;d1;d3;d2;s6;s4;s5;;s10;s10s11;d10;d12;d11;s15;s13;s14;/rC:-1.9733,-3.5933,0;-1.1972,-2.2491,0;-.4211,-3.5933,0;-3.3175,-4.3694,0;.9232,-4.3694,0;-1.1972,-.6969,0;-2.5414,.0792,0;-4.6617,-3.5933,0;2.2674,-3.5933,0;5.5598,-3.0368,0;6.3359,-1.6925,0;7.1119,-3.0368,0;4.2155,-3.8129,0;8.4562,-3.8129,0;6.3359,-.1403,0;4.9916,.6357,0;4.2155,-5.3651,0;9.8004,-3.0368,0;
Structure: 34
InChI=1S/C13H20/c1-2-10-5-6-12-8-7-11-4-3-9(1)13(10,11)12/h9-12H,1-8H2/t9-,10-,11+,12+,13-
AuxInfo=1/0/N:12,13,11,10,6,7,9,8,5,1,3,4,2/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:13nCCCCCCCCCCCCC/rB:n1;N2;P2;P2;P1;N4s6;N4;P3s8;P3;N5s10;N5;P1s12;/rC:8.6655,-8.697,0;8.6655,-10.2748,0;8.6655,-11.8526,0;10.2433,-10.2748,0;7.0877,-10.2748,0;10.1965,-7.4637,0;11.5256,-8.9852,0;11.4788,-11.6624,0;9.9711,-13.0785,0;7.4748,-13.0785,0;5.9767,-11.5709,0;5.8523,-8.915,0;7.2589,-7.4712,0;
Structure: 35
InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2/i/hD
AuxInfo=1/1/N:2,3,1,4/E:(1,2)(3,4)/rA:4nS1dCCS/rB:s1;s2;s3;/rC:9.8045,-9.1466,0;11.5224,-8.1547,0;13.2404,-9.1466,0;14.9583,-8.1547,0;
Structure: 36
InChI=1S/2CH2O2/c2*2-1-3/h2*1H,(H,2,3)/i2+1;2-1
AuxInfo=1/1/N:5,4,6;2,1,3/E:2*(2,3)/rA:6nOCO.i15OCO.i17/rB:s1;d2;;d4;s5;/rC:6.0492,-6.5882,0;7.6486,-6.5882,0;8.8372,-5.1578,0;9.625,-6.7896,0;11.2244,-6.7896,0;12.413,-5.3593,0;
Structure: 37
InChI=1S/4C5H5N5O/c4*6-5-9-3-2(4(11)10-5)7-1-8-3/h4*1H,(H4,6,7,8,9,10,11)
AuxInfo=1/1/N:8,1,2,3,6,10,9,7,4,5,11;23,16,17,18,21,25,24,22,19,20,26;38,31,32,33,36,40,39,37,34,35,41;53,46,47,48,51,55,54,52,49,50,56/rA:60nCCCNNCNCNNOHHHHCCCNNCNCNNOHHHHCCCNNCNCNNOHHHHCCCNNCNCNNOHHHH/rB:d1;s1;s2;s3;d4s5;s2;d7;s1s8;s6;d3;s10;s10;s5;s9;;d16;s16;s17;s18;d19s20;s17;s22;s16d23;s21;d18;s25;s25;s20;s22;;d31;s31;s32;d33;d34s35;s32;d37;s31s38;s36;s33;s40;s40;s39;s41;;d46;s46;s47;s48;s49s50;s47;d52;s46s53;d51;d48;s55;s50;s54;s49;/rC:-.6233,1.0874,0;-.6198,.3532,0;-1.2647,1.4577,0;-1.2577,-.0232,0;-1.8984,1.0855,0;-1.8991,.3471,0;.079,.1251,0;.514,.7236,0;.0775,1.3222,0;-2.537,-.0293,0;-1.2683,2.1918,0;-3.1784,.341,0;-2.5334,-.7676,0;-2.544,1.4516,0;.3014,2.0252,0;3.8418,1.1996,0;3.8418,.4613,0;3.2022,1.5688,0;3.2022,.0921,0;2.5625,1.1996,0;2.5625,.4613,0;4.5437,.234,0;4.9733,.8346,0;4.5437,1.427,0;1.9229,.0921,0;3.2022,2.3072,0;1.2832,.4613,0;1.9229,-.6462,0;1.9229,1.5688,0;4.771,-.4679,0;-.8348,-3.0371,0;-.8348,-3.7755,0;-1.4787,-2.668,0;-1.4787,-4.1447,0;-2.1183,-3.0371,0;-2.1183,-3.7755,0;-.133,-4.0028,0;.3008,-3.4105,0;-.133,-2.8056,0;-2.758,-4.1447,0;-1.4787,-1.9296,0;-3.3934,-3.7755,0;-2.758,-4.883,0;.0944,-2.1079,0;-2.1183,-1.5604,0;3.7318,-2.7857,0;3.7318,-3.5241,0;3.088,-2.4166,0;3.088,-3.8974,0;2.4484,-2.7857,0;2.4484,-3.5241,0;4.4337,-3.7556,0;4.8674,-3.1549,0;4.4337,-2.5584,0;1.8129,-3.8974,0;3.088,-1.6782,0;1.1732,-3.5241,0;1.8129,-2.4166,0;4.661,-1.8607,0;3.088,-4.6358,0;
Structure: 38
InChI=1S/C14H17NO4.2C3H6N2.2C3H7NO.C2H5N3O2/c1-10(12(13(16)18-3)14(17)19-4)15(2)11-8-6-5-7-9-11;2*4-2-1-3-5;2*1-3(5)4-2;3-2(4)1-5(6)7/h5-9H,1-4H3;2*1-4H,5H2;2*1-2H3,(H,4,5);1H,3-4H2/p+2/b;2*3-1+,4-2?;;;
AuxInfo=1/1/N:26,32,41,44,37,36,38,34,35,28,33,29,30,31,27,39,42,40,43;5,4,7,3,8;14,16,13,17,12;45,49,46,48,47;50,54,51,53,52;24,22,21,23,20,19,25/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19);;;;;(3,4)(6,7)/CRV:;;;;;5.5/rA:54nHHN+CCHCNHHHNCCHCN+HON+NCNCO-CNCCCCCCCCCCCOOCOOCCCONCCCONC/rB:;s1s2;d3;s4;;d5;s6s7;s8;;;s10s11;s12;d13;;s14;s15d16;s17;;d19;;s21;s22;s20d22;s20;;;s26s27;d28;s29;s29;s27;s27;d33;s33;s34;d36;d35s37;d30;s30;s40;d31;s31;s43;;s45;s46;d46;s48;;s50;d51;s51;s53;/rC:3.3137,-8.2054,0;2.7737,-4.7858,0;4.0499,-6.3517,0;5.8446,-5.3155,0;7.6393,-6.3517,0;13.0234,-5.3155,0;9.434,-5.3155,0;11.2287,-6.3517,0;11.2287,-8.424,0;15.171,-8.6788,0;14.6422,-5.2592,0;16.1664,-6.8251,0;17.9611,-5.7889,0;19.7558,-6.8251,0;25.1399,-5.7889,0;21.5505,-5.7889,0;23.3452,-6.8251,0;23.3452,-8.8974,0;7.2136,-12.2416,0;5.7145,-12.2416,0;3.0545,-9.938,0;3.4603,-11.0898,0;3.0545,-12.2416,0;4.7903,-11.0898,0;4.9368,-13.5061,0;17.2956,-14.5621,0;17.2956,-11.7899,0;18.0959,-13.176,0;19.6964,-13.176,0;20.4967,-11.7899,0;20.4967,-14.5621,0;18.0959,-10.4039,0;15.6951,-11.7899,0;14.8949,-13.176,0;14.8949,-10.4039,0;13.2944,-13.176,0;12.4941,-11.7899,0;13.2944,-10.4039,0;19.6964,-10.4039,0;22.0972,-11.7899,0;22.8974,-10.4039,0;19.6964,-15.9482,0;22.0972,-14.5621,0;22.8974,-15.9482,0;4.2852,-18.4883,0;4.9502,-17.3365,0;4.2852,-16.1846,0;6.2803,-17.3365,0;6.9453,-16.1846,0;11.2991,-18.5305,0;11.9641,-17.3787,0;11.2991,-16.2269,0;13.2941,-17.3787,0;13.9591,-16.2269,0;
Structure: 39
InChI=
Structure: 40
InChI=1S/2C8H11NO.2C6H10N2/c2*1-4-5(2)7(9)8(10)6(4)3;2*1-4-5(2)7-8-6(4)3/h2*1-3H3,(H2,9,10);2*1-3H3,(H,7,8)
AuxInfo=1/1/N:25,26,24,22,23,21,19,20,27,28;35,36,34,32,33,31,29,30,37,38;7,6,8,4,3,5,2,1;16,15,17,13,12,14,11,10/E:;;2*(2,3)(5,6)(7,8)/rA:38nNNCCCCCCHNNCCCCCCHCCCCCCCCNOCCCCCCCCNO/rB:s1;d2;s3;s1d4;s3;s4;s5;s1;;s10;s11;d12;d10s13;s12;s13;s14;s11;;s19;s20;d21;d19s22;s21;s22;s23;s19;d20;;s29;d30;s31;s29d32;s31;s32;s33;d29;s30;/rC:.4336,-1.0711,0;1.3692,-1.111,0;1.6929,-.2345,0;.9595,.3448,0;.1817,-.173,0;2.4565,-.0155,0;.9973,1.1753,0;-.5916,.0845,0;-.2425,-1.8657,0;6.4167,-1.1744,0;7.3523,-1.2144,0;7.676,-.3378,0;6.9427,.2415,0;6.1648,-.2763,0;8.4397,-.1188,0;6.9804,1.072,0;5.3915,-.0189,0;7.9333,-1.9556,0;.6496,-4.8999,0;1.5852,-4.9398,0;1.9089,-4.0632,0;1.1756,-3.4839,0;.3977,-4.0017,0;2.6726,-3.8443,0;1.2133,-2.6534,0;-.3756,-3.7443,0;-.0264,-5.6945,0;2.1004,-5.7139,0;6.3134,-4.6416,0;7.249,-4.6815,0;7.5727,-3.8049,0;6.8393,-3.2256,0;6.0615,-3.7434,0;8.3363,-3.586,0;6.8771,-2.3951,0;5.2882,-3.486,0;5.6373,-5.4362,0;7.7642,-5.4556,0;
Structure: 41
InChI=1S/2C12H16O2.2C9H13NO/c2*1-6-7(2)9(4)11(13)12(14)10(5)8(6)3;2*1-5-7(3)10-8(4)6(2)9(5)11/h2*1-5H3,(H,13,14);2*1-4H3,(H,10,11)
AuxInfo=1/1/N:8,9,14,10,13,2,3,1,5,4,7,6,11,12;22,23,28,24,27,16,17,15,19,18,21,20,25,26;35,37,39,38,33,29,32,30,34,31,36;46,48,50,49,44,40,43,41,45,42,47/E:2*(2,3)(4,5)(7,8)(9,10)(11,12)(13,14);2*(1,2)(3,4)(5,6)(7,8)/rA:50nCCCCCCCCCCOOCCCCCCCCCCCCOOCCCCNCCCCOCCCCCNCCCCOCCC/rB:s1;d2;d1;s3;s4;d5s6;s2;s3;s5;s7;d6;s4;s1;;d15;s16;s15;d17;d18;s19s20;s16;s17;s19;d21;s20;s18;s15;;d29;s30;d31;s32;s29d33;s33;s34;s29;s30;s32;;d40;s41;s42;d43;s40s44;s44;d45;s40;s41;s43;/rC:7.2588,-.1725,0;8.098,.2179,0;8.9337,-.1948,0;7.0415,-1.0788,0;9.1347,-1.1012,0;7.6151,-1.8127,0;8.5461,-1.8193,0;8.1089,1.1477,0;9.6653,.3791,0;10.0392,-1.3169,0;8.9409,-2.6612,0;7.2046,-2.6471,0;6.1329,-1.2764,0;6.5389,.416,0;13.4408,-.25,0;14.28,.1404,0;15.1157,-.2723,0;13.2235,-1.1564,0;15.3167,-1.1787,0;13.7971,-1.8902,0;14.7281,-1.8969,0;14.2908,1.0702,0;15.8473,.3016,0;16.2212,-1.3945,0;15.1229,-2.7388,0;13.3866,-2.7246,0;12.3149,-1.3539,0;12.7209,.3385,0;8.8812,-5.4169,0;8.8825,-6.3494,0;8.0769,-6.8148,0;7.2693,-6.3489,0;7.2726,-5.4128,0;8.0789,-4.9516,0;6.469,-4.9448,0;8.0817,-4.0218,0;9.6866,-4.9521,0;9.6882,-6.8137,0;6.4633,-6.8126,0;15.0837,-5.3697,0;15.085,-6.3022,0;14.2793,-6.7676,0;13.4718,-6.3017,0;13.475,-5.3656,0;14.2813,-4.9045,0;12.6715,-4.8976,0;14.2841,-3.9746,0;15.8891,-4.905,0;15.8906,-6.7665,0;12.6658,-6.7654,0;
Structure: 42
InChI=1S/C3H8OSe.C2H3BrClF.C2H5NO.CH3AsBrClF.CH3BBrClF.CH3BrClFGe.CH3BrClFSi.CH3BrClOS.2CH3BrFNO.2CH3BrFOP.CH4BrNOS.CH4BrNOSe.2CH3ClOS.2CH3ClOSe.CH3.BrH.ClH.FH.Sn/c1-5(2,3)4;1-2(3,4)5;1-3-2-4-3;2*1-2(3,4)5;3*1-5(2,3)4;2*1-4(2,3)5;4*1-5(2,3)4;4*1-4(2)3;;;;;/h1H2,2-3H3;1H3;2H2,1H3;9*1H3;2*3H,1H3;4*1H3;1H3;3*1H;/q;;;+1;-1;;;+1;;;;;;;;;;;;;;;+3/p-3/t;2-;3-;2*2-;3*5-;2*4-;4*5-;4*4-;;;;;/m.01000001111111111...../s1
AuxInfo=1/1/N:90,88,89,86,87;4,2,3,1,5;52,54,51,53;29,27,28,26,30;34,32,33,31,35;14,13,11,15,12;9,8,6,10,7;79,78,76,80,77;19,18,20,17,16;44,43,45,42,41;24,23,25,21,22;49,48,50,46,47;74,73,75,71,72;84,83,85,81,82;56,58,57,55;60,62,61,59;64,66,65,63;68,70,69,67;39;38;36;40;37/E:(2,3);;;;;;;;;;;;;;;;;;;;;;/it:;17im;;;;;/CRV:4-1,5+1;;;2+1;2-1;;;5+1;4+1,5-1;;4-1,5+1;;2*5.6;;;;;1.3;;;;/rA:90nClCBrCFClSiBrCFClGeBrCFO-N+BrCFO-P+BrCFClAs+BrCFClB-BrCFClSnBrCFONBrCFOPBrCFNCOCSCOClS+CO-ClSeCOClSe+CO-ClOSBrCNClS+BrCOOSeBrCNO-Se+CCC/rB:s1;s2;P2;s2;;s6;s7;P7;s7;;s11;s12;P12;s12;;s16;s17;P17;s17;;s21;s22;P22;s22;;s26;s27;P27;s27;;s31;s32;P32;s32;;s36;s37;P37;s37;;d41;s42;P42;s42;;d46;s47;P47;s47;;P51;s51;s51s53;;P55;d55;s55;;P59;s59;s59;;P63;d63;s63;;P67;s67;s67;;d71;s72;P72;d72;;s76;s77;P77;d77;;d81;s82;P82;d82;;s86;s87;P87;d87;/rC:3.8425,-2.9972,0;3.8425,-4.0163,0;4.8006,-4.0163,0;2.9408,-4.0163,0;3.8378,-4.9227,0;7.6513,-3.0676,0;7.6513,-4.0867,0;8.6093,-4.0867,0;6.7496,-4.0867,0;7.6466,-4.9931,0;11.7746,-3.1005,0;11.7746,-4.1196,0;12.8454,-4.1196,0;10.8729,-4.1196,0;11.7699,-5.026,0;15.5834,-3.0301,0;15.5834,-4.0492,0;16.6259,-4.0492,0;14.6817,-4.0492,0;15.5787,-4.9556,0;19.0586,-3.0676,0;19.0586,-4.0867,0;20.0167,-4.0867,0;18.1569,-4.0867,0;19.0539,-4.9931,0;3.7758,-5.7718,0;3.7758,-6.7909,0;4.7339,-6.7909,0;2.8742,-6.7909,0;3.7712,-7.6973,0;7.655,-5.7718,0;7.655,-6.7909,0;8.6131,-6.7909,0;6.7533,-6.7909,0;7.6503,-7.6973,0;11.6525,-5.8197,0;11.6525,-6.8388,0;12.6106,-6.8388,0;10.8072,-6.8388,0;11.6478,-7.8015,0;15.4378,-5.8573,0;15.4378,-6.8764,0;16.3958,-6.8764,0;14.5924,-6.8764,0;15.4331,-7.8391,0;19.2183,-5.9841,0;19.2183,-6.9468,0;20.1764,-6.9468,0;18.373,-6.9468,0;19.2136,-7.8532,0;18.7646,-9.5317,0;17.6375,-9.5267,0;19.7996,-8.6908,0;19.7946,-10.4378,0;11.9351,-9.5995,0;11.0898,-9.5859,0;12.3288,-8.7333,0;12.5073,-10.2831,0;15.4714,-9.6418,0;14.6262,-9.6282,0;16.0342,-8.6628,0;16.0436,-10.3253,0;12.2,-12.3985,0;11.3547,-12.3849,0;12.5937,-11.5323,0;12.6594,-13.1384,0;15.6846,-12.3187,0;14.8394,-12.3051,0;16.0783,-11.4525,0;16.2568,-13.0023,0;3.9834,-8.691,0;3.9834,-9.5974,0;5.1105,-9.5974,0;3.1381,-9.5974,0;3.9787,-10.5038,0;7.933,-8.7615,0;7.933,-9.6679,0;9.0602,-9.6679,0;7.0877,-9.6679,0;7.9283,-10.5743,0;4.0182,-11.4806,0;4.0182,-12.387,0;5.1453,-12.387,0;3.1728,-12.387,0;4.0135,-13.2934,0;7.9678,-11.5511,0;7.9678,-12.4575,0;9.0949,-12.4575,0;7.1225,-12.4575,0;7.9631,-13.3639,0;
Structure: 43
InChI=
Structure: 44
InChI=1S/24C2H4FI/c24*1-2(3)4/h24*2H,1H3/t14*2-;;;;;;;;;;/m11111111110000........../s1
AuxInfo=1/0/N:28,25,26,27;81,79,80,82;87,84,85,86;92,89,90,91;96,94,95,97;4,1,2,3;57,55,56,58;66,63,64,65;69,67,68,70;74,71,72,73;38,35,36,37;102,99,100,101;12,9,10,11;62,59,60,61;33,30,31,32;43,40,41,42;47,45,46,48;53,50,51,52;106,104,105,107;8,5,6,7;16,13,14,15;19,17,18,20;24,21,22,23;77,75,76,78/it:14im;;;;;;;;;;/rA:108nCFICCFICCFICCFICCFCICFICCFICHCFICHCFICHCFICHCFCIHCFICHCFCICFICCFICCFCICFICCFCICFCIHCFICHCFICHCFCIHCFICHCFCIH/rB:P1;s1;s1;;P5;s5;s5;;P9;s9;s9;;P13;s13;s13;;P17;N17;s17;;P21;N21;s21;;P25;s25;s25;N25;;P30;s30;s30;N30;;P35;s35;s35;N35;;P40;s40;s40;N40;;P45;N45;s45;s45;;P50;N50;s50;s50;;P55;P55;s55;;P59;P59;N59;;P63;P63;N63;;P67;P67;N67;;P71;P71;s71;;P75;P75;N75;;P79;P79;s79;N79;;P84;P84;s84;N84;;P89;P89;N89;N89;;P94;P94;N94;N94;;P99;P99;N99;N99;;P104;P104;N104;N104;/rC:4.6668,-5.5682,0;4.6622,-4.3707,0;3.629,-6.1647,0;5.7,-6.1647,0;8.4098,-5.6716,0;8.4051,-4.474,0;7.2404,-5.6528,0;9.8563,-5.6763,0;12.3125,-5.5776,0;12.3078,-4.3801,0;11.1431,-4.9577,0;13.4772,-5.0563,0;16.2057,-5.634,0;16.201,-4.4364,0;15.0363,-5.0141,0;17.3704,-6.2633,0;20.1178,-5.5964,0;20.1131,-4.3989,0;21.151,-6.1929,0;19.0799,-6.1929,0;23.3629,-5.6387,0;23.3582,-4.4411,0;24.3961,-6.2351,0;24.4149,-4.9014,0;4.5588,-8.5504,0;4.4884,-7.3528,0;3.5209,-9.1468,0;5.592,-9.1468,0;4.7326,-7.3575,0;8.222,-8.6021,0;8.2173,-7.4045,0;7.0526,-8.5833,0;9.3867,-8.6068,0;8.2173,-9.7433,0;12.1246,-8.5081,0;12.1199,-7.3106,0;10.9552,-7.8882,0;13.2893,-7.9869,0;12.1199,-9.7057,0;16.0179,-8.3391,0;16.0132,-7.1415,0;14.8485,-7.7192,0;17.1826,-8.9684,0;16.0132,-9.5366,0;19.9299,-8.3907,0;19.9252,-7.1932,0;20.9631,-8.9872,0;18.892,-8.9872,0;20.4653,-8.0808,0;23.4616,-8.3344,0;23.4569,-7.1368,0;24.4948,-8.9308,0;24.5135,-7.5971,0;22.4237,-8.9308,0;4.6184,-12.248,0;4.6137,-11.0505,0;5.6516,-12.8445,0;3.5805,-12.8445,0;23.5117,-11.722,0;23.507,-10.5245,0;24.5449,-12.3185,0;22.4738,-12.3185,0;11.5455,-12.2762,0;11.5408,-11.0786,0;12.5786,-12.8726,0;12.8792,-11.553,0;15.9553,-11.9428,0;15.9553,-10.5761,0;15.9506,-13.1403,0;14.6544,-11.9522,0;7.7414,-12.2903,0;7.7696,-11.0927,0;8.7746,-12.8867,0;8.9719,-11.5671,0;19.1629,-11.6187,0;19.1582,-10.4212,0;20.3792,-11.9428,0;19.1817,-12.8585,0;4.3527,-15.762,0;4.348,-14.5645,0;5.3859,-16.3585,0;3.3148,-16.3585,0;5.3859,-15.1609,0;7.8374,-15.5977,0;7.8656,-14.4001,0;8.8706,-16.1941,0;9.0678,-14.8744,0;6.9122,-16.0814,0;11.679,-15.4145,0;11.6743,-14.2169,0;12.7122,-16.0109,0;13.0127,-14.6913,0;10.7538,-15.8982,0;15.9338,-15.4239,0;15.9338,-14.0573,0;15.9292,-16.6215,0;14.633,-15.4333,0;17.1314,-15.4239,0;23.4621,-15.3112,0;23.4574,-14.1136,0;24.4953,-15.9076,0;22.4242,-15.9076,0;24.0679,-14.9871,0;19.3387,-15.3441,0;19.334,-14.1465,0;20.3437,-15.7479,0;19.3575,-16.3491,0;18.4135,-14.8556,0;


Structure: 26
Differences in /b layer
InChI=1S/2C4H8O2.2C3H8GeO2.2C3H8N2S.2C3H8O2Si/c4*1-3(5)4(2)6;2*1-4-5(2)3-6;2*1-3(4)6(2)5/h4*5-6H,1-2H3;2*3H2,1-2H3;2*4-5H,1-2H3/p+2/b4-3-;;4-3-;;5-4-;;6-3-;
AuxInfo=1/1/N:28,30,27,29,26,25;4,6,3,5,2,1;42,40,41,39,37,38;18,16,17,15,13,14;44,47,45,48,46,43;20,23,21,24,22,19;36,34,35,31,32,33;12,10,11,7,8,9/E:2*(1,2)(3,4)(5,6);;;;;;/CRV:;;;;2*5+1,6-1;;/rA:48nOOCCCCOOSiCCCOOGeCCCSCCN+CNOOCCCCOOSiCCCOOGeCCCSCCN+CN/rB:;n2;P3;p1d3;N5;;;n8;P9;p7d9;N11;;;n14;P15;p13d15;N17;;;s19;n21;P22;p20d22;;;n26;P27;n25d27;P29;;;n32;P33;n31d33;P35;;;n38;P39;n37d39;P41;;;s43;n45;P46;n44d46;/rC:6.3919,-7.5719,0;3.3239,-7.5719,0;3.9923,-8.7295,0;3.3239,-9.8872,0;5.7235,-8.7295,0;6.3919,-9.8872,0;11.9937,-7.6169,0;8.8129,-7.6169,0;9.4813,-8.7746,0;8.8129,-9.9323,0;11.3253,-8.7746,0;11.9937,-9.9323,0;17.8885,-7.3352,0;14.7641,-7.3352,0;15.4325,-8.4928,0;14.7641,-9.6505,0;17.2201,-8.4928,0;17.8885,-9.6505,0;22.0014,-6.3344,0;24.0088,-7.3464,0;20.828,-7.3464,0;21.4964,-8.5041,0;20.828,-9.6618,0;23.3404,-8.5041,0;6.3468,-11.9451,0;3.2788,-11.9451,0;3.9472,-13.1028,0;3.2788,-14.2604,0;5.6784,-13.1028,0;6.3468,-14.2604,0;11.9486,-11.9902,0;8.7679,-11.9902,0;9.4362,-13.1478,0;8.7679,-14.3055,0;11.2802,-13.1478,0;11.9486,-14.3055,0;17.5729,-11.9789,0;14.4485,-11.9789,0;15.1169,-13.1366,0;14.4485,-14.2942,0;16.9045,-13.1366,0;17.5729,-14.2942,0;21.6858,-10.9781,0;23.6932,-11.9902,0;20.5124,-11.9902,0;21.1808,-13.1478,0;20.5124,-14.3055,0;23.0248,-13.1478,0;

Structure: 29
OpenBabel does not distinguish between unknown and undefined stereo
InChI=1S/2C6H10BrClO/c2*1-6(8)4-5(7)2-3-9-6/h2*5H,2-4H2,1H3/t5u,6-;5-,6-/m11/s1
AuxInfo=1/0/N:16,10,13,12,11,14,18,17,15;7,1,4,3,2,5,9,8,6/it:2im/rA:18nCCCCCOCClBrCCCCCOCClBr/rB:s1;s2;s1;s3;s4s5;P5;N5;P2;;s10;s11;s10;s12;s13s14;P14;N14;V11;/rC:-.9263,-4.7448,0;-1.7813,-3.2638,0;-.9263,-1.7828,0;.7838,-4.7448,0;.7838,-1.7828,0;1.6389,-3.2638,0;.7838,-.0727,0;2.2648,-.9277,0;-3.4915,-3.2638,0;6.5597,-4.886,0;5.7047,-3.405,0;6.5597,-1.924,0;8.2699,-4.886,0;8.2699,-1.924,0;9.1249,-3.405,0;8.2699,-.2138,0;9.7509,-1.0689,0;3.9946,-3.405,0;

Structure: 31
Differences in /b layer
InChI=1S/2C6H8O2.2C5H8O2.C2H8Ge4O2.C2H8O2Si3/c2*1-5(7)3-4-6(2)8;2*1-4(6)3-5(2)7;1-5(7)3-4-6(2)8;1-6(3)5-7(2)4/h2*7-8H,1-2H3;2*6-7H,1-2H3;7-8H,1-2H3;3-4H,1-2H3/b6-5-;;;;6-5+;/t;;3-;;;5-/m..0..1/s1
AuxInfo=1/0/N:17,22,18,19,16,20,15,21;40,45,41,42,39,43,38,44;1,4,5,6,3,7,2;31,34,35,36,33,37,32;25,29,26,27,24,28,23,30;8,11,14,9,12,13,10/E:2*(1,2)(3,4)(5,6)(7,8);2*(1,2)(4,5)(6,7);(1,2)(3,4)(5,6)(7,8);(1,2)(3,4)(6,7)/it:;;im;;;im/rA:45nCOCCCCOCOSiCSiSiOOCCCCCOCOGeCGeGeGeCOCOCCCCOOCCCCCOC/rB:;n2;P3;d3;p1d5;N6;;;p9;N10;d10;n8d12;P13;;s15;s16;d16;d18;d19;s20;s20;;s23;s24;d24;d26;d27;s28;s28;;;s32;s33;d33;s31d35;s36;;n38;P39;d39;d41;d42;P43;N43;/rC:8.1265,-2.6039,0;3.325,-2.6039,0;4.1253,-3.99,0;3.325,-5.3761,0;5.7258,-3.99,0;7.3263,-3.99,0;8.1265,-5.3761,0;16.749,-2.6039,0;11.9475,-2.6039,0;12.7477,-3.99,0;11.9475,-5.3761,0;14.3482,-3.99,0;15.9487,-3.99,0;16.749,-5.3761,0;1.0596,-7.9913,0;2.2224,-9.3213,0;1.3532,-10.6513,0;3.5538,-9.3213,0;5.7871,-9.3213,0;7.1308,-9.3213,0;7.9999,-7.9913,0;8.2936,-10.3808,0;11.3231,-7.6531,0;12.3806,-8.9831,0;11.5902,-10.3131,0;13.7249,-8.9831,0;15.9402,-8.9831,0;17.1829,-8.9831,0;17.9734,-7.6531,0;18.2405,-10.0426,0;7.856,-12.3535,0;2.8291,-12.3535,0;3.6293,-13.7396,0;2.8291,-15.1257,0;5.4553,-13.7396,0;7.0558,-13.7396,0;7.856,-15.1257,0;11.632,-12.0264,0;12.8229,-13.3564,0;11.9328,-14.6864,0;14.3652,-13.3564,0;16.3517,-13.3564,0;17.85,-13.3564,0;18.7402,-12.0264,0;18.1394,-14.4158,0;

Structure: 39
Is OB is not reading this correctly?
InChI=1S/C3H6O.C2H2O.2CH4O.3ClH.4H3N.3Na/c1-3(2)4;1-2-3;2*1-2;;;;;;;;;;/h4H,1H2,2H3;1,3H;2*2H,1H3;3*1H;4*1H3;;;/q;;;;;;;;;;;3*+1/p-3
AuxInfo=1/1/N:19,23,22,21;27,26,25;10,9;3,2;18;12;29;8;17;1;11;20;24;28/rA:29nN5OCHHHHNOCN5ClHHHHNClCNaOCCNaOCCNaCl/rB:s1;s2;;;;;s4s5s6s7;s8;s9;;s11;;;;;s13s14s15s16;s17;;;s20;d19s21;s22;;s24;s25;t26;;s28;/rC:-4.3679,-.379,0;-3.4234,-2.0149,0;-1.5345,-2.0149,0;3.5196,.2616,0;-.1333,.6921,0;.3113,-1.5372,0;1.8496,1.8039,0;1.6232,-.1166,0;2.5689,-1.8032,0;4.5025,-1.8276,0;-4.8412,-3.6702,0;-3.8968,-5.3061,0;3.2266,-4.4046,0;-.4263,-3.9741,0;.0183,-6.2035,0;1.5565,-2.8624,0;1.3302,-4.7828,0;2.2759,-6.4695,0;12.0447,.5332,0;7.8865,-.2671,0;9.2725,.5332,0;10.6586,-.2671,0;10.6586,-1.8676,0;7.6973,-5.0499,0;8.7624,-3.205,0;10.8926,-3.205,0;13.0229,-3.205,0;7.7001,-6.393,0;9.8303,-6.393,0;

Structure: 43
16 rather than 17 in /t layer
InChI=1S/22C2H3ClFI.CCl2FI.CHClFI/c22*1-2(3,4)5;2-1(3,4)5;2-1(3)4/h22*1H3;;1H/t17*2-;;;;;;;1-/m11111111111111111......0/s1
AuxInfo=1/0/N:5,2,4,1,3;10,7,9,6,8;12,11,15,14,13;17,16,18,20,19;22,21,23,25,24;27,26,28,30,29;47,46,49,48,50;52,51,55,54,53;57,56,60,59,58;67,66,69,68,70;72,71,74,73,75;77,76,79,78,80;82,81,84,83,85;87,86,89,88,90;94,91,95,93,92;98,96,99,100,97;108,106,109,110,107;32,31,35,33,34;37,36,40,38,39;45,41,44,42,43;63,61,65,62,64;112,111,115,114,113;101,103,104,105,102;116,118,119,117/E:;;;;;;;;;;;;;;;;;;;;;;(2,3);/it:17im;;;;;;;im/rA:119nFCIClCFCIClCCCIFClCCClIFCCClIFCCClIFCCFIClCCFIClCFIClCCCFClICCIFClCCIFClCFCIClCCFClICCFClICCFClICCFClICCFClICIFCClCICClFCIClClFCICClFCCIFClCIClF/rB:s1;s2;s2;P2;;s6;s7;s7;P7;;P11;s11;s11;s11;;P16;P16;s16;s16;;P21;P21;N21;s21;;P26;P26;N26;N26;;P31;P31;s31;s31;;P36;P36;N36;s36;;P41;N41;N41;P41;;P46;P46;P46;s46;;P51;s51;s51;N51;;P56;s56;N56;s56;;P61;P61;P61;P61;;P66;P66;P66;s66;;P71;P71;P71;s71;;P76;P76;P76;N76;;P81;P81;P81;N81;;P86;P86;P86;N86;;P91;N91;s91;s91;;P96;P96;s96;s96;;P101;P101;N101;s101;;P106;P106;N106;N106;;P111;s111;s111;N111;;P116;P116;P116;/rC:1.7773,-5.6172,0;2.7635,-6.2512,0;3.7967,-5.65,0;2.7588,-7.4487,0;2.7588,-5.0536,0;8.6104,-6.7818,0;9.5966,-6.1666,0;10.6298,-6.749,0;9.5919,-7.3642,0;9.5919,-4.9691,0;6.1495,-6.2042,0;6.1448,-5.0066,0;7.3471,-6.2042,0;4.952,-6.2042,0;6.1448,-7.4018,0;2.8304,-9.7815,0;2.8257,-8.584,0;2.8257,-10.9791,0;4.0279,-9.7815,0;1.6328,-9.7815,0;6.6579,-9.7928,0;6.6532,-8.5952,0;6.6532,-10.9904,0;7.8554,-9.7928,0;5.4603,-9.7928,0;10.5136,-10.0257,0;10.5089,-8.8282,0;10.5089,-11.2233,0;11.7111,-10.0257,0;9.316,-10.0257,0;14.5167,-9.8942,0;14.512,-8.6967,0;13.3192,-9.8942,0;15.7143,-9.8942,0;14.512,-11.0918,0;18.7537,-9.8679,0;18.7491,-8.6704,0;17.5562,-9.8679,0;19.9513,-9.8679,0;18.7491,-11.0655,0;23.0415,-9.8895,0;21.8439,-9.8895,0;24.2391,-9.8895,0;23.0368,-11.0871,0;23.0368,-8.692,0;11.0799,-13.7537,0;10.4835,-12.5561,0;9.8824,-13.7537,0;10.4178,-14.9512,0;12.2775,-13.7208,0;13.8839,-6.168,0;13.8792,-4.9704,0;15.0815,-5.4917,0;12.6864,-5.5481,0;13.8792,-7.0838,0;22.6855,-5.9859,0;22.6808,-4.7884,0;23.8831,-5.9859,0;21.4879,-5.9859,0;22.6808,-7.1835,0;3.4259,-17.4046,0;2.2283,-17.4046,0;3.4212,-16.207,0;4.6234,-17.4046,0;3.4212,-18.6022,0;3.13,-13.7405,0;3.5855,-12.543,0;1.9324,-13.7405,0;3.6184,-14.9381,0;4.3276,-13.7405,0;6.9331,-13.5057,0;6.9284,-12.3081,0;5.7355,-13.5057,0;6.9613,-14.7033,0;8.1307,-13.5386,0;23.4548,-13.4644,0;22.8583,-12.2668,0;22.2572,-13.4644,0;22.7926,-14.6619,0;24.6523,-13.4644,0;14.8736,-13.749,0;15.3292,-12.5514,0;13.6761,-13.749,0;15.3621,-14.9465,0;16.0712,-13.749,0;19.0336,-13.7067,0;19.0289,-12.5091,0;17.8361,-13.7067,0;19.0618,-14.9043,0;20.2312,-13.7067,0;7.7049,-17.4019,0;6.7768,-16.9833,0;6.6331,-17.9362,0;7.3892,-18.2927,0;7.2914,-16.2413,0;11.0029,-17.4309,0;10.2985,-16.5151,0;10.0871,-18.1729,0;11.2471,-16.3414,0;9.8054,-17.4309,0;15.4231,-17.6807,0;14.7234,-16.6945,0;14.512,-18.4556,0;15.8505,-16.4832,0;14.2255,-17.6807,0;19.8264,-17.6761,0;18.9153,-16.7227,0;18.9482,-18.4509,0;20.1786,-16.408,0;18.6288,-17.6761,0;18.291,-6.2131,0;18.2863,-5.0155,0;19.4885,-5.9313,0;17.0934,-5.9313,0;18.2863,-7.1289,0;23.0421,-17.0768,0;23.0374,-15.8792,0;24.0753,-17.6732,0;22.0042,-17.6732,0;
