/fingerprint/inst/unitTests/bits.fps

#FPS1
#num_bits=166
#software=OEChem/1.7.4 (20100809)
#type=RDMACCS-OpenEye/1
#source=bits.smi
#date=2011-06-01T12:49:56
010000000000000000000000000000000000000000 Fake-0 0
000000000008000000000000000000000000000000 Fake-43 43
000000000400000000000000000000000000000000 [Li] 34
000200000000000000000000000000000000000000 [Be] 9
000002000000000000000000000000000000000000 [B] 17
000000000000000000000000000000000000000001 [N] 160
000000000000000000000000000000000000000008 [O] 163
000000000002000000000000000000002000000000 [F] 41,133
000000000400000000000000000000000000000000 [Na] 34
000200000000000000000000000000000000000000 [Mg] 9
000002000000000000000000000000000000000000 [Al] 17
000008000000000000000000000000000000000000 [Si] 19
000000100000000000000000000000000000000000 [P] 28
000000000000000000008000000000000000000000 [S] 87
000000000000000000000000400000002000000000 [Cl] 102,133
000000000400000000000000000000000000000000 [K] 34
000200000000000000000000000000000000000000 [Ca] 9
100000000000000000000000000000000000000000 [Sc] 4
100000000000000000000000000000000000000000 [Ti] 4
400000000000000000000000000000000000000000 [V] 6
400000000000000000000000000000000000000000 [Cr] 6
400000000000000000000000000000000000000000 [Mn] 6
000100000000000000000000000000000000000000 [Fe] 8
000100000000000000000000000000000000000000 [Co] 8
000100000000000000000000000000000000000000 [Ni] 8
000800000000000000000000000000000000000000 [Cu] 11
000800000000000000000000000000000000000000 [Zn] 11
000002000000000000000000000000000000000000 [Ga] 17
040000000000000000000000000000000000000000 [Ge] 2
040000000000000000000000000000000000000000 [As] 2
040000000000000000000000000000000000000000 [Se] 2
000000000020000000000000000000002000000000 [Br] 45,133
000000000400000000000000000000000000000000 [Rb] 34
000200000000000000000000000000000000000000 [Sr] 9
100000000000000000000000000000000000000000 [Y] 4
100000000000000000000000000000000000000000 [Zr] 4
400000000000000000000000000000000000000000 [Nb] 6
400000000000000000000000000000000000000000 [Mo] 6
400000000000000000000000000000000000000000 [Tc] 6
000100000000000000000000000000000000000000 [Ru] 8
000100000000000000000000000000000000000000 [Rh] 8
000100000000000000000000000000000000000000 [Pd] 8
000800000000000000000000000000000000000000 [Ag] 11
000800000000000000000000000000000000000000 [Cd] 11
000002000000000000000000000000000000000000 [In] 17
040000000000000000000000000000000000000000 [Sn] 2
040000000000000000000000000000000000000000 [Sb] 2
040000000000000000000000000000000000000000 [Te] 2
000000040000000000000000000000002000000000 [I] 26,133
000000000400000000000000000000000000000000 [Cs] 34
000200000000000000000000000000000000000000 [Ba] 9
200000000000000000000000000000000000000000 [La] 5
200000000000000000000000000000000000000000 [Ce] 5
200000000000000000000000000000000000000000 [Pr] 5
200000000000000000000000000000000000000000 [Nd] 5
200000000000000000000000000000000000000000 [Pm] 5
200000000000000000000000000000000000000000 [Sm] 5
200000000000000000000000000000000000000000 [Eu] 5
200000000000000000000000000000000000000000 [Gd] 5
200000000000000000000000000000000000000000 [Tb] 5
200000000000000000000000000000000000000000 [Dy] 5
200000000000000000000000000000000000000000 [Ho] 5
200000000000000000000000000000000000000000 [Er] 5
200000000000000000000000000000000000000000 [Tm] 5
200000000000000000000000000000000000000000 [Yb] 5
200000000000000000000000000000000000000000 [Lu] 5
100000000000000000000000000000000000000000 [Hf] 4
400000000000000000000000000000000000000000 [Ta] 6
400000000000000000000000000000000000000000 [W] 6
400000000000000000000000000000000000000000 [Re] 6
000100000000000000000000000000000000000000 [Os] 8
000100000000000000000000000000000000000000 [Ir] 8
000100000000000000000000000000000000000000 [Pt] 8
000800000000000000000000000000000000000000 [Au] 11
000800000000000000000000000000000000000000 [Hg] 11
040002000000000000000000000000000000000000 [Tl] 2,17
040000000000000000000000000000000000000000 [Pb] 2
040000000000000000000000000000000000000000 [Bi] 2
000000000400000000000000000000000000000000 [Fr] 34
000200000000000000000000000000000000000000 [Ra] 9
080000000000000000000000000000000000000000 [Ac] 3
080000000000000000000000000000000000000000 [Th] 3
080000000000000000000000000000000000000000 [Pa] 3
080000000000000000000000000000000000000000 [U] 3
080000000000000000000000000000000000000000 [Np] 3
080000000000000000000000000000000000000000 [Pu] 3
080000000000000000000000000000000000000000 [Am] 3
080000000000000000000000000000000000000000 [Cm] 3
080000000000000000000000000000000000000000 [Bk] 3
080000000000000000000000000000000000000000 [Cf] 3
080000000000000000000000000000000000000000 [Es] 3
080000000000000000000000000000000000000000 [Fm] 3
080000000000000000000000000000000000000000 [Md] 3
080000000000000000000000000000000000000000 [No] 3
0a0000000000000000000000000000000000000000 [Lr] 3,1
000000000000000000000000000000000000000016 c1ccccc1 161,162,164
000000000000000000000000000000100000010036 c1ccccc1.c1ccccc1 124,144,161,162,164,165
000000100000000000000000020000000001000016 c1ccccp1 28,97,136,161,162,164
00000000000000010000048000000000000100001a c1ccco1 56,82,95,163,136,161,164
000000000800000000008480000000000001000012 c1cccs1 35,82,87,95,136,161,164
040000000000000000000480000000000001000012 [se]1cccc1 2,82,95,136,161,164
040000000000000000000480000000000001000012 [te]1cccc1 2,82,95,136,161,164
000400000000000000000000000020000000040010 C1CCC1 10,117,146,164
800400000004280038500020000080090621400011 N1NNN1 7,10,42,51,53,67,68,69,76,78,93,119,120,123,129,130,136,141,150,160,164
0010800000000000500220302000000a000418a009 ON(C)C 12,23,68,70,73,85,92,93,101,121,123,138,147,148,157,159,160,163
0010840000100000503400602400c04b0065082019 On1cncccc1 12,18,23,44,68,70,74,76,77,93,94,98,101,118,119,120,121,123,126,136,138,141,142,147,157,160,163,164
0010800000100001400400302600800b000108b01d c1ccon(C)c1 12,23,44,56,70,74,92,93,97,98,101,119,120,121,123,136,147,156,157,159,160,162,163,164
0010840000000001410004a03401810b008108181b c1cccon2c13.c2cc3 12,18,23,56,64,70,82,93,95,98,100,101,104,112,119,120,121,123,136,143,147,155,156,160,161,163,164
0010000000000140400220302000400a000018a009 O=[N+](C)C 12,48,62,70,73,85,92,93,101,118,121,123,147,148,157,159,160,163
0010800002000100502000302000400a000408a009 O[N+](=C)C 12,23,33,48,68,70,77,92,93,101,118,121,123,138,147,157,159,160,163
00200000000000001c008000000000080400000000 SS 13,66,67,68,87,123,130
004000000004000000000000000200040404025008 OC(O)O 14,42,105,122,130,138,145,156,158,163
004000000004000000000000000200040404025208 O=C(O)O 14,42,105,122,130,138,145,153,156,158,163
004000000004000000000000000200040404025208 OC(=O)O 14,42,105,122,130,138,145,153,156,158,163
004000000004000000000000000200040404025208 OC(O)=O 14,42,105,122,130,138,145,153,156,158,163
00400000000000018000048000028144004102421a c1coc(=O)o1 14,56,71,82,95,105,112,119,122,126,136,142,145,153,158,161,163,164
008020000000000100002000001000000001041118 C1CO1 15,21,56,85,108,136,146,152,156,163,164
000020000000000000000000000020000000040010 C1CC1 21,117,146,164
000000000200000000000000040000000000000000 C=C 33,98
000001000000000000000000000000000000000000 C#C 16
000004000000000000000000000020800100040010 C1CCCCCC1 18,117,127,128,146,164
00000000000000000000000000082e800100148400 CCCCCCC 107,113,114,115,117,127,128,146,148,154,159
000010000214000000080808042010000404403809 C=C(N)O 20,33,42,44,75,83,91,98,109,116,130,138,150,155,156,157,160,163
000000000220000000080000040400002000000016 C=C(c1ccccc1)Br 33,45,75,98,106,133,161,162,164
000040000004000000000800002210040404407809 NC(O)O 22,42,83,105,109,116,122,130,138,150,155,156,157,158,160,163
000040000004000000000800002210040404407a09 NC(=O)O 22,42,83,105,109,116,122,130,138,150,153,155,156,157,158,160,163
000040000004000000200000002250040404405809 N=C(O)O 22,42,77,105,109,116,118,122,130,138,150,155,156,158,160,163
0000400000000801018004e80132936d006110dd1b CCOc1nnc(o1)C 22,51,56,64,79,82,91,93,94,95,96,105,108,109,112,113,116,119,120,122,123,125,126,136,141,142,148,152,154,155,156,158,159,160,161,163,164
000000010004000000100800000200000420402801 NC(N)N 24,42,76,83,105,130,141,150,155,157,160
00000002000002000008008604012040014484101c C1CC2=CC(C1C2)O 25,49,75,89,90,95,98,104,117,126,128,138,142,146,151,156,162,163,164
000000080004000000100a00080000000420402501 NCN 27,42,76,81,83,99,130,141,150,152,154,157,160
000000080004000000100a00080000000420402501 NC([H])N 27,42,76,81,83,99,130,141,150,152,154,157,160
000000080004000000100a00080000000420402501 NC([H])([H])N 27,42,76,81,83,99,130,141,150,152,154,157,160
000008200000000000022010008000000010188000 C[Si](C)(C)C 19,29,73,85,92,111,140,147,148,159
000000400002000010000820000000082000400001 NF 30,41,68,83,93,123,133,150,160
000000800100000014008830000000080000408001 CSN 31,32,66,68,83,87,92,93,123,150,159,160
00000000010000001c008820000000080400400001 NS 32,66,67,68,83,87,93,123,130,150,160
000000000100000014018020000040080000400001 N=S 32,66,68,72,87,93,118,123,150,160
000000000200000000000000040000000000000000 C=C 33,98
000000000200000000000000040000000000000000 [H]C([H])=C([H])[H] 33,98
000000000200000000200000000040000000400001 C=N 33,77,118,150,160
000000000000000000200000000040000000400001 [CH]=N 77,118,150,160
000000000000000000200000000040000000400001 [CH]=N 77,118,150,160
00000000080000000000a480000020000103040110 S1CCCC1 35,82,85,87,95,117,128,136,137,146,152,164
00000000080000000000a480000020000103040110 S1C([H])C([H])C([H])C1 35,82,85,87,95,117,128,136,137,146,152,164
00000000080000000000a480000020000103040110 S1CCCC1[H] 35,82,85,87,95,117,128,136,137,146,152,164
000000000800000000008480000000000001000012 s1cccc1 35,82,87,95,136,161,164
000000001004000000100800002210000424403809 NC(O)N 36,42,76,83,105,109,116,130,138,141,150,155,156,157,160,163
000000001004000000300800002250000424403809 N=C(O)N 36,42,76,77,83,105,109,116,118,130,138,141,150,155,156,157,160,163
000000001004000000100800002210000420402a09 NC(=O)N 36,42,76,83,105,109,116,130,141,150,153,155,157,160,163
000000801940300015d08da0012291495461402a1b c1(nc(=O)[nH]s1)N 31,32,35,36,46,52,53,64,66,68,76,78,79,80,82,83,87,93,95,96,105,109,112,116,119,120,123,126,130,132,134,136,141,142,150,153,155,157,160,161,163,164
00000000200400000010080000000000042040a801 NC(C)N 37,42,76,83,130,141,150,155,157,159,160
00000000200400000030080000004000042040a801 N=C(C)N 37,42,76,77,83,118,130,141,150,155,157,159,160
000010002214000000180800040000000420402801 NC(=C)N 20,33,37,42,44,75,76,83,98,130,141,150,155,157,160
000000802940080025d08ca0000080095221402813 c1c(nns1)N 31,32,35,37,46,51,64,66,69,76,78,79,82,83,87,93,95,119,120,123,129,132,134,136,141,150,155,157,160,161,164
000000002000080011d004e0010080090021408a1b Cc1[nH]nc(n1)C=O 37,51,64,68,76,78,79,82,93,94,95,96,119,120,123,136,141,150,153,155,159,160,161,163,164
00000000c080411a1401800020820008820c0a4008 OS(=O)(=O)[O-] 38,39,47,48,54,57,59,60,66,68,72,87,101,105,111,123,129,135,138,139,145,147,158,163
00000000c080401a140180002002000802040a4008 OS(=O)[O] 38,39,47,54,57,59,60,66,68,72,87,101,105,123,129,138,145,147,158,163
00000000c080541a14018202a08220088e060e4508 C(CS(=O)(=O)O)S 38,39,47,50,52,54,57,59,60,66,68,72,81,87,89,101,103,105,111,117,123,129,130,131,135,137,138,145,146,147,152,154,158,163
00000000800000001c008000200000080404000008 S-O 39,66,67,68,87,101,123,130,138,163
00000000800000001c008000200000080404000008 [H]S-O[H] 39,66,67,68,87,101,123,130,138,163
000000000001000000000000000000000000000001 C#N 40,160
000000000200000000200000000040000000400001 C=N 33,77,118,150,160
000000000200000000200000000040000000400001 [H]C=N[H] 33,77,118,150,160
000000000200000000200000000040000000400001 [H]C([H])=N[H] 33,77,118,150,160
000000080004000000000a00083010000404403509 NCO 27,42,81,83,99,108,109,116,130,138,150,152,154,156,157,160,163
000000080004000000000a00083010000404403509 [H][NH]CO 27,42,81,83,99,108,109,116,130,138,150,152,154,156,157,160,163
000000080004000000000a00083010000404403509 [H][N]([H])CO 27,42,81,83,99,108,109,116,130,138,150,152,154,156,157,160,163
000000000210000000000800040000000000402001 C=CN 33,44,83,98,150,157,160
000000000210000000200000040040000000400001 C=C=N 33,44,77,98,118,150,160
000000080044000000008a00080000000400402501 SCN 27,42,46,81,83,87,99,130,150,152,154,157,160
000080008044000054008820200000280600400009 SON 23,39,42,46,66,68,70,83,87,93,101,123,125,129,130,150,160,163
000000000040000000018800000000000000402001 S=CN 46,72,83,87,150,157,160
000000000044000000208000000040000400400001 SC=N 42,46,77,87,118,130,150,160
000000000040000000218000000040000000400001 S=C=N 46,72,77,87,118,150,160
0010800088400410550484a02400816b024108001b c1ccc[sH]1On1cccc1 12,23,35,39,46,50,60,64,66,68,70,74,82,87,93,95,98,101,112,119,120,121,123,125,126,129,136,142,147,160,161,163,164
000100400000010000000000400000082000000000 Cl[Rh+2] 8,30,48,102,123,133
000000000000010000000000000000000000000008 [O-2] 48,163
000000000000010000008000000000000000000000 [35S-2] 48,87
000100000000010000000000000000000000000000 [Pt+2] 8,48
0000000002000200000a0000040000000000108000 C=C(C)C 33,49,73,75,98,148,159
000000000200020000080000040000000000008016 C=C(C)c1ccccc1 33,49,75,98,159,161,162,164
000000008000040014008010200000080004008008 CSO 39,50,66,68,87,92,101,123,138,159,163
00000000800004841400810020000008000400001e c1ccccc1SO 39,50,58,63,66,68,80,87,101,123,138,161,162,163,164
000000000000080018000820000000080420400001 NN 51,67,68,83,93,123,130,141,150,160
000000000000080018000820000000080420400001 [H]NN[H] 51,67,68,83,93,123,130,141,150,160
000000000000080018000820000000080420400001 [H]N([H])N([H])[H] 51,67,68,83,93,123,130,141,150,160
000000000000080018000020000040080420400001 N=N 51,67,68,93,118,123,130,141,150,160
000000000000080018000020000040080420400001 N=N[H] 51,67,68,93,118,123,130,141,150,160
000000000000080018000020000040080420400001 [H]N=N[H] 51,67,68,93,118,123,130,141,150,160
000000000000080000000020000000080020000001 N#N 51,93,123,141,160
000000000000080001000020020080090021000017 c1cnncc1 51,64,93,97,119,120,123,136,141,160,161,162,164
000000000000100000800a02884020000422442501 NCCCN 52,79,81,83,89,99,103,110,117,130,137,141,146,150,152,154,157,160
000000000000100000800a02884020000422442501 N([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])([H]) 52,79,81,83,89,99,103,110,117,130,137,141,146,150,152,154,157,160
000000001004100001900009032291418465425a1f c1c([nH]c(=O)[nH]c1=O)O 36,42,52,64,76,79,88,91,96,97,105,109,112,116,119,120,126,130,135,136,138,141,142,145,150,153,155,156,158,160,161,162,163,164
000000000000200080000200801020000c06045508 OCCO 53,71,81,103,108,117,130,131,137,138,146,152,154,156,158,163
000000002002300001d044c8132791512461400a1f c1[nH]c2c(n1)[nH]c(nc2=O)F 37,41,52,53,64,76,78,79,82,86,91,94,95,96,97,100,104,105,106,109,112,116,119,120,124,126,130,133,136,141,142,150,153,155,160,161,162,163,164
000000008004400214008000200000080604004008 OSO 39,42,54,57,66,68,87,101,123,129,130,138,158,163
0000800000048000700000302000000a060408e009 ON(O)C 23,42,55,68,69,70,92,93,101,121,123,129,130,138,147,157,158,159,160,163
0000800000048000700000202000000a560408681f ON(O)c1ccccc1 23,42,55,68,69,70,93,101,121,123,129,130,132,134,138,147,155,157,158,160,161,162,163,164
00000000000000010000200002102080090304111c O1CCCCC1 56,85,97,108,117,127,128,131,136,137,146,152,156,162,163,164
00000000000000010000048000000000000100001a o1cccc1 56,82,95,136,161,163,164
080000100000000214008000000000080200000000 PS[U] 3,28,57,66,68,87,123,129
000000000000008400008100000000000000000016 Sc1ccccc1 58,63,80,87,161,162,164
000000000000000804018000200000080000000008 S=O 59,66,72,87,101,123,163
00000000800000001c008000200000080404000008 SO 39,66,67,68,87,101,123,130,138,163
000000088040641a14018a40a80000080e04486509 C(N)S(=O)O 27,39,46,50,53,54,57,59,60,66,68,72,81,83,87,94,99,101,103,123,129,130,131,138,147,150,152,154,157,158,160,163
00000000000000100002a010000000000010188000 CS(C)C 60,73,85,87,92,140,147,148,159
000000400820449e0401c58060860008a28128401a c1c(c(sc1S(=O)(=O)Cl)Br)Br 30,35,45,50,54,57,58,59,60,63,66,72,80,82,86,87,95,101,102,105,106,111,123,129,133,135,136,143,147,149,158,161,163,164
0000000008400021010085c000008011000180081b c1cc(oc1)c2nccs2 35,46,56,61,64,80,82,87,94,95,119,120,124,136,151,155,160,161,163,164
000020000000002002000000048000000000008016 CC1(C=C1)c2ccccc2 21,61,65,98,111,159,161,162,164
000000000000004050000020200040080000400009 N=O 62,68,70,93,101,118,123,150,160,163
0010800000000140414400202300c14b026108401f c1c[n+](=O)ccn1[O-] 12,23,48,62,64,70,74,78,93,96,97,101,112,118,119,120,121,123,126,129,136,141,142,147,158,160,161,162,163,164
000020000000008000008102800000000000040010 C1CC1S 21,63,80,87,89,103,146,164
00000000000000850000858000000000000100001a c1cocc1S 56,58,63,80,82,87,95,136,161,163,164
88042000080000b0140083028000a08801030c0110 C1CC1S1[U]CC1 3,7,10,21,35,60,61,63,66,68,80,81,87,89,103,117,119,123,127,128,136,137,146,147,152,164
000000000000000002020000008000000010108000 CC(C)(C)C 65,73,111,140,148,159
00000010000000001c008000000000080400000000 PS 28,66,67,68,87,123,130
000000000100000014018020000040080000400001 S=N 32,66,68,72,87,93,118,123,150,160
00000000880004010400800026008008000100101c c1ccosc1 35,39,50,56,66,87,97,98,101,119,123,136,156,162,163,164
000000100000000018000000000000080400000000 PP 28,67,68,123,130
000000100000000018000000000000080400000000 P=P 28,67,68,123,130
000000500002000010000000000000082000000000 PF 28,30,41,68,123,133
000000100000000018000000200000080404000008 PO 28,67,68,101,123,130,138,163
000000100000000010000000200000080000000008 P=O 28,68,101,123,163
000000100000000000000010000000000000008000 PC 28,92,159
000000100004000038000020000000080600400001 PNP 28,42,67,68,69,93,123,129,130,150,160
000000100000000018000820000000080400400001 [H]NP 28,67,68,83,93,123,130,150,160
0000800000000940e10400202200d14b02e128481f c1cc[n+](=O)n(c1)[O-] 23,48,51,62,64,69,70,71,74,93,97,101,112,116,118,119,120,121,123,126,129,136,141,142,143,147,149,155,158,160,161,162,163,164
000000002000200141d00ce02100800956a160281b c1(c(non1)N)N 37,53,56,64,70,76,78,79,82,83,93,94,95,96,101,119,120,123,129,130,132,134,136,141,143,149,150,155,157,160,161,163,164
080000000000200090000000200000080604004008 O[U][Np]O 3,53,68,71,101,123,129,130,138,158,163
000000000000000000020000000002000000108400 CCC 73,113,148,154,159
000000000000000000020000000002000000108400 C([2H])([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] 73,113,148,154,159
000000000000000000008200800026000000048500 SCCC 81,87,103,113,114,117,146,152,154,159
00802000000000000004301008000c0300010ca111 CN1CC1 15,21,74,84,85,92,99,114,115,120,121,136,146,147,152,157,159,160,164
008020000000000000002200080000010001442111 [H]N1CC1 15,21,81,85,99,120,136,146,150,152,157,160,164
000000000600000000080000040000000000008000 C=C([Li])C 33,34,75,98,159
000000000400000000020000000000000000108000 CC([Li])C 34,73,148,159
000000000200000000000000040000000000008000 C=C([H])C 33,98,159
400100000000200010400820000000080620400001 N[Fe][W]N 6,8,53,68,78,83,93,123,129,130,141,150,160
0000000000000000014414800840a01300230c2513 n12cccc1.C2C3.n13cccc1 64,74,78,82,84,95,99,110,117,119,120,121,124,136,137,141,146,147,152,154,157,160,161,164
0000000000000000004434800840a08301230c2511 N12CCCC1.C2C3.N13CCCC1 74,78,82,84,85,95,99,110,117,119,120,121,127,128,136,137,141,146,147,152,154,157,160,164
00000010810030021c808820200010280620400009 NSOPN 28,32,39,52,53,57,66,67,68,79,83,87,93,101,116,123,125,129,130,141,150,160,163
0000000000000000018414800840a01300230c2513 n12cccc1.C2CC3.n13cccc1 64,74,79,82,84,95,99,110,117,119,120,121,124,136,137,141,146,147,152,154,157,160,161,164
0000000000000000008434800840a08301230c2511 N12CCCC1.C2CC3.N13CCCC1 74,79,82,84,85,95,99,110,117,119,120,121,127,128,136,137,141,146,147,152,154,157,160,164
000000000000000000008200000002000000008500 SC(C)[H] 81,87,113,152,154,159
000000080002000000000a00080000002000402501 NCF 27,41,81,83,99,133,150,152,154,157,160
000000000002000000000010000000002000008000 [H]CF 41,92,133,159
000000000002000000000000000002002000008500 CCF 41,113,133,152,154,159
000000080002000000000000000000002000000500 FCF 27,41,133,152,154
000000000000000000022010000000200000109008 COC 73,85,92,125,148,156,159,163
000000080002000000002010001004202000009508 COCF 27,41,85,92,108,114,125,133,152,154,156,159,163
000000000200000000000010040000200000009008 COC=C 33,92,98,125,156,159,163
000001000000000000000010000000200000009008 COC#C 16,92,125,156,159,163
000020000002000000004000000400002000040010 FC1CC1 21,41,86,106,133,146,164
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000400000000008000008106800020000000040010 C1CC(C1)S 10,63,80,87,89,90,103,117,146,164
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00000000000000000104148008000203000108a513 CCn1cccc1 64,74,82,84,95,99,113,120,121,136,147,152,154,157,159,160,161,164
00000000000000000000081000000000000040a001 [H]CN 83,92,150,157,159,160
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000000000000000000000000100020800100040010 C1CCCCCCCCCCCC1 100,117,127,128,146,164
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000000000000000000000000000020800100040010 C1CCCCCCCCCCCCCC1 117,127,128,146,164
000000000000000000000000000020800100040010 C1CCCCCCCCCCCCCCC1 117,127,128,146,164
000000080004000000008200001000000404001508 S[CH2]O 27,42,81,87,108,130,138,152,154,156,163
000000000000000000000000000000000004001008 [H][CH]O 138,156,163
000000100000000000000200000002000000008500 CCP 28,81,113,152,154,159
000000000000000000000000000000000000008000 C[CH][2H] 159
00000000000000000002201000000000000050a001 [H]N(C)C 73,85,92,148,150,157,159,160
000000000000010000000000000000000004000008 [O-][2H] 48,138,163
000000000800000000008580100180100001000012 c1csc2c1csc2 35,80,82,87,95,100,104,119,124,136,161,164
000400000200020000080202041000800004001518 C=C1CC(C1)CO 10,33,49,75,81,89,98,108,127,138,152,154,156,163,164
80040000000000010000000000182a800901849518 CCC1CCO1 7,10,56,107,108,113,115,117,127,128,131,136,146,151,152,154,156,159,163,164
00802000000000010200000000982e800901949518 CCCC1(CO1)C 15,21,56,65,107,108,111,113,114,115,117,127,128,131,136,146,148,151,152,154,156,159,163,164
000020000200000000000000040020800100040410 C=CCCC1CC1 21,33,98,117,127,128,146,154,164
000000000200000000000000000000000000000208 O=C 33,153,163
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080000000004380038d00020020080090621400015 N1NN[U]NN1 3,42,51,52,53,67,68,69,76,78,79,93,97,119,120,123,129,130,136,141,150,160,162,164
000000000000000000008000000000000000000000 S[CH][2H] 87
000000000000000000000000000000000004000008 [OH] 138,163
000000000000000000000000000000000004000008 [O][3H] 138,163
000000000000000000000000000000000004000008 [3H][O][3H] 138,163
000000000000000000000000000000000000108000 CC 148,159
000000000000000000020000000002000000108400 CCC 73,113,148,154,159
000000000000000000000000000026000000148400 CCCC 113,114,117,146,148,154,159
000000000000000000000000000000000000108020 C.C.C.C.C.C.C.C.C.C.C.C 148,159,165
000000000000000000000000000000000000108000 C1.C1 148,159