PC-Compounds ::= {
{
id {
id cid 11340053
},
atoms {
aid {
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
element {
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35
},
aid2 {
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
36,
20,
25,
37,
22,
26,
38,
18,
21,
39,
20,
24,
40,
23,
27,
41,
19,
21,
42,
22,
28,
43,
23,
29,
44,
24,
25,
45,
26,
28,
46,
27,
29,
47,
30,
48,
31,
49,
30,
50,
32,
51,
31,
53,
32,
52,
33,
54,
34,
55,
34,
56,
33,
57,
35,
58,
35,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
conformers {
{
x {
{ 53577, 10, -4 },
{ 62237, 10, -4 },
{ 56846, 10, -4 },
{ 44839, 10, -4 },
{ 44917, 10, -4 },
{ 71746, 10, -4 },
{ 737, 10, -2 },
{ 62237, 10, -4 },
{ 62491, 10, -4 },
{ 61172, 10, -4 },
{ 52172, 10, -4 },
{ 44641, 10, -4 },
{ 36022, 10, -4 },
{ 33881, 10, -4 },
{ 30338, 10, -4 },
{ 44917, 10, -4 },
{ 37074, 10, -4 },
{ 72462, 10, -4 },
{ 36334, 10, -4 },
{ 71143, 10, -4 },
{ 53071, 10, -4 },
{ 27894, 10, -4 },
{ 42489, 10, -4 },
{ 64807, 10, -4 },
{ 2907, 10, -3 },
{ 53577, 10, -4 },
{ 48286, 10, -4 },
{ 36061, 10, -4 },
{ 2, 10, 0 },
{ 76788, 10, -4 },
{ 28048, 10, -4 },
{ 45963, 10, -4 },
{ 56466, 10, -4 },
{ 42766, 10, -4 },
{ 21285, 10, -4 },
{ 75252, 10, -4 },
{ 79521, 10, -4 },
{ 67607, 10, -4 },
{ 61655, 10, -4 },
{ 55469, 10, -4 },
{ 57796, 10, -4 },
{ 48609, 10, -4 },
{ 30615, 10, -4 },
{ 30957, 10, -4 },
{ 24664, 10, -4 },
{ 41848, 10, -4 },
{ 34183, 10, -4 },
{ 78454, 10, -4 },
{ 3632, 10, -3 },
{ 73825, 10, -4 },
{ 49755, 10, -4 },
{ 41653, 10, -4 },
{ 22457, 10, -4 },
{ 7075, 10, -3 },
{ 23701, 10, -4 },
{ 57326, 10, -4 },
{ 43826, 10, -4 },
{ 33693, 10, -4 },
{ 14631, 10, -4 },
{ 8122, 10, -3 },
{ 81827, 10, -4 },
{ 25974, 10, -4 },
{ 2193, 10, -3 },
{ 43531, 10, -4 },
{ 51177, 10, -4 },
{ 52229, 10, -4 },
{ 60584, 10, -4 },
{ 39481, 10, -4 },
{ 47598, 10, -4 },
{ 20338, 10, -4 },
{ 15089, 10, -4 }
},
y {
{ 1884, 10, -4 },
{ 6884, 10, -4 },
{ -7622, 10, -4 },
{ -3297, 10, -4 },
{ 6884, 10, -4 },
{ 9786, 10, -4 },
{ -2687, 10, -4 },
{ 16884, 10, -4 },
{ 632, 10, -4 },
{ -16638, 10, -4 },
{ -16522, 10, -4 },
{ -12841, 10, -4 },
{ 1748, 10, -4 },
{ -14033, 10, -4 },
{ 1095, 10, -3 },
{ 16884, 10, -4 },
{ -10592, 10, -4 },
{ -129, 10, -4 },
{ -17545, 10, -4 },
{ -174, 10, -2 },
{ -2773, 10, -4 },
{ -3258, 10, -4 },
{ -19224, 10, -4 },
{ -26336, 10, -4 },
{ 26033, 10, -4 },
{ 21884, 10, -4 },
{ -26122, 10, -4 },
{ 11907, 10, -4 },
{ -7502, 10, -4 },
{ -9145, 10, -4 },
{ -12803, 10, -4 },
{ -9829, 10, -4 },
{ -32476, 10, -4 },
{ 32476, 10, -4 },
{ 7785, 10, -4 },
{ 14899, 10, -4 },
{ -552, 10, -4 },
{ 19984, 10, -4 },
{ 6775, 10, -4 },
{ -1907, 10, -3 },
{ -19129, 10, -4 },
{ -17605, 10, -4 },
{ 4782, 10, -4 },
{ -195, 10, -2 },
{ 8451, 10, -4 },
{ 22271, 10, -4 },
{ -5107, 10, -4 },
{ 1463, 10, -4 },
{ -23744, 10, -4 },
{ -22989, 10, -4 },
{ 2466, 10, -4 },
{ -25368, 10, -4 },
{ -278, 10, -4 },
{ -28102, 10, -4 },
{ 29133, 10, -4 },
{ 26822, 10, -4 },
{ -30429, 10, -4 },
{ 17636, 10, -4 },
{ -10602, 10, -4 },
{ -13481, 10, -4 },
{ -5533, 10, -4 },
{ -18646, 10, -4 },
{ -118, 10, -2 },
{ -4126, 10, -4 },
{ -13184, 10, -4 },
{ -37002, 10, -4 },
{ -37111, 10, -4 },
{ 37734, 10, -4 },
{ 3636, 10, -3 },
{ 13912, 10, -4 },
{ 7569, 10, -4 }
}
}
}
}
},
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 { 101, 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 '00000371F07C00000000000000000000000000000000000000003060
C1830000000000000000001800000000000F008000000000000000000000000000000000000000
000000000000000000020000000000000000000000010080C00F80000000000000008000040000
200000000000000000'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 "octadecacyclo[5.5.5.53,16.511,14.515,17.14,15.15,16.19,18.
08,30.012,30.013,34.014,29.020,25.021,32.022,23.022,35.024,28.026,31]pentatria
contane"
},
{
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 "octadecacyclo[5.5.5.53,16.511,14.515,17.14,15.15,16.19,18.
08,30.012,30.013,34.014,29.020,25.021,32.022,23.022,35.024,28.026,31]pentatria
contane"
},
{
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 "octadecacyclo[5.5.5.53,16.511,14.515,17.14,15.15,16.19,18.08,30.012,30.013,34.014,29.020,25.0
21,32.022,23.022,35.024,28.02
6,31]pentatriacontane"
},
{
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 "octadecacyclo[5.5.5.53,16.511,14.515,17.14,15.15,16.19,18.
08,30.012,30.013,34.014,29.020,25.021,32.022,23.022,35.024,28.026,31]pentatria
contane"
},
{
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 "octadecacyclo[5.5.5.53,16.511,14.515,17.14,15.15,16.19,18.
08,30.012,30.013,34.014,29.020,25.021,32.022,23.022,35.024,28.026,31]pentatria
contane"
},
{
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 "octadecacyclo[5.5.5.53,16.511,14.515,17.14,15.15,16.19,18.
08,30.012,30.013,34.014,29.020,25.021,32.022,23.022,35.024,28.026,31]pentatria
contane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C35H36/c1-7-19-9-2-13-25-14-4-11-21-8(1)22-12-5-1
6-26-15-3-10-20(7)32(22,26)35(31(19,21)25)33(23(9)10)27(13)17-6-18(29(15)33)30
(16)34(35,24(11)12)28(14)17/h7-30H,1-6H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SOKLLQYXYQUOMG-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 { 62, 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 "456.281701148"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H36"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "456.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2C3C4CC5C6C37C8C1C9C1CC3C%10C99C2C2C4C4%11C79C79C1C8CC6
C7C(C54)CC(C93)C%11C%10C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2C3C4CC5C6C37C8C1C9C1CC3C%10C99C2C2C4C4%11C79C79C1C8CC6
C7C(C54)CC(C93)C%11C%10C2"
},
{
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 "456.281701148"
}
},
count {
heavy-atom 35,
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
}
}
}