PC-Compounds ::= {
{
id {
id cid 123591
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
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15,
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46,
47,
48,
49,
50,
51,
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53,
54,
55,
56,
57,
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59,
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},
element {
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c
}
},
bonds {
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1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
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15,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
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24,
26,
26,
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29,
29,
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31,
32,
32,
33,
33,
34,
34,
35,
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36,
37,
38,
40,
41,
42,
42,
44,
45,
47,
47,
49,
50,
54,
55,
57,
58
},
aid2 {
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16,
36,
16,
51,
53,
12,
25,
50,
10,
19,
40,
9,
29,
47,
20,
31,
55,
17,
25,
28,
19,
21,
33,
53,
59,
11,
49,
14,
22,
23,
24,
32,
44,
37,
52,
37,
38,
46,
52,
24,
43,
28,
34,
41,
26,
46,
56,
25,
27,
45,
46,
31,
54,
30,
39,
44,
28,
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38,
51,
42,
60,
60,
39,
41,
40,
50,
35,
43,
48,
59,
48,
53,
51,
55,
45,
48,
43,
57,
49,
56,
57,
58,
52,
54,
56,
58,
59,
60
},
order {
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
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double,
single,
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double,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
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9,
10,
11,
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14,
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22,
23,
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25,
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33,
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36,
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38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 31354, 10, -4 },
{ 49972, 10, -4 },
{ 51279, 10, -4 },
{ 46383, 10, -4 },
{ 62992, 10, -4 },
{ 81214, 10, -4 },
{ 34461, 10, -4 },
{ 38252, 10, -4 },
{ 50653, 10, -4 },
{ 48674, 10, -4 },
{ 60186, 10, -4 },
{ 59183, 10, -4 },
{ 25029, 10, -4 },
{ 58856, 10, -4 },
{ 76001, 10, -4 },
{ 4208, 10, -3 },
{ 42407, 10, -4 },
{ 23887, 10, -4 },
{ 35659, 10, -4 },
{ 79915, 10, -4 },
{ 32384, 10, -4 },
{ 6945, 10, -3 },
{ 69894, 10, -4 },
{ 54738, 10, -4 },
{ 38884, 10, -4 },
{ 27184, 10, -4 },
{ 23941, 10, -4 },
{ 25226, 10, -4 },
{ 68843, 10, -4 },
{ 61029, 10, -4 },
{ 76222, 10, -4 },
{ 2, 10, 0 },
{ 50585, 10, -4 },
{ 31797, 10, -4 },
{ 34075, 10, -4 },
{ 32616, 10, -4 },
{ 66783, 10, -4 },
{ 7728, 10, -3 },
{ 21329, 10, -4 },
{ 55603, 10, -4 },
{ 21267, 10, -4 },
{ 52575, 10, -4 },
{ 41075, 10, -4 },
{ 29469, 10, -4 },
{ 67158, 10, -4 },
{ 77326, 10, -4 },
{ 65607, 10, -4 },
{ 27565, 10, -4 },
{ 40236, 10, -4 },
{ 57102, 10, -4 },
{ 62359, 10, -4 },
{ 46531, 10, -4 },
{ 44131, 10, -4 },
{ 68603, 10, -4 },
{ 79902, 10, -4 },
{ 73634, 10, -4 },
{ 54866, 10, -4 },
{ 74091, 10, -4 },
{ 45636, 10, -4 },
{ 71812, 10, -4 }
},
y {
{ 18243, 10, -4 },
{ 26559, 10, -4 },
{ -26564, 10, -4 },
{ -21383, 10, -4 },
{ 28317, 10, -4 },
{ -2989, 10, -4 },
{ -14064, 10, -4 },
{ -28296, 10, -4 },
{ 30909, 10, -4 },
{ -10945, 10, -4 },
{ -5805, 10, -4 },
{ -19275, 10, -4 },
{ 7271, 10, -4 },
{ 673, 10, -3 },
{ 8804, 10, -4 },
{ 19272, 10, -4 },
{ -6744, 10, -4 },
{ 3779, 10, -4 },
{ -22412, 10, -4 },
{ -9671, 10, -4 },
{ -24813, 10, -4 },
{ -11073, 10, -4 },
{ -18234, 10, -4 },
{ -9333, 10, -4 },
{ -23954, 10, -4 },
{ -13009, 10, -4 },
{ -15454, 10, -4 },
{ -8812, 10, -4 },
{ 24822, 10, -4 },
{ 1598, 10, -4 },
{ -726, 10, -3 },
{ 2997, 10, -4 },
{ -30909, 10, -4 },
{ 11054, 10, -4 },
{ 21448, 10, -4 },
{ 24888, 10, -4 },
{ 1405, 10, -3 },
{ 15461, 10, -4 },
{ -9534, 10, -4 },
{ -26638, 10, -4 },
{ 9673, 10, -4 },
{ 10942, 10, -4 },
{ 5786, 10, -4 },
{ -2619, 10, -4 },
{ -21466, 10, -4 },
{ -3788, 10, -4 },
{ 22428, 10, -4 },
{ 20593, 10, -4 },
{ -1583, 10, -4 },
{ -30033, 10, -4 },
{ 23948, 10, -4 },
{ 9336, 10, -4 },
{ 30032, 10, -4 },
{ -24884, 10, -4 },
{ 9546, 10, -4 },
{ -20592, 10, -4 },
{ 21382, 10, -4 },
{ 13029, 10, -4 },
{ 26621, 10, -4 },
{ 2643, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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aromatic,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
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11,
11,
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14,
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29,
30,
30,
31,
32,
32,
33,
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34,
34,
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37,
38,
40,
41,
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42,
44,
45,
47,
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49,
50,
54,
55,
57,
58
},
aid2 {
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16,
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16,
51,
53,
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25,
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40,
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28,
34,
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26,
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56,
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45,
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31,
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44,
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42,
60,
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49,
56,
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52,
54,
56,
58,
59,
60
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 203, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371007C00000000000000000000000000000001830408103060
C1830000000000015400000800000000000C000018000000C00000008002004000000200002000
000088000000880820228010108020002080000888070080C00EC0000200001000008000040000
200001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[60]fullerene"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(C60-Ih)[5,6]fullerene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(C60-Ih)[5,6]fullerene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(C60-Ih)[5,6]fullerene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(C60-Ih)[5,6]fullerene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "buckminsterfullerene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "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"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XMWRBQBLMFGWIX-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 183, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "720"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C60"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "720.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C
5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7
=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C
5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7
=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "720"
}
},
count {
heavy-atom 60,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}