PC-Compounds ::= {
{
id {
id cid 9897663
},
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,
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45,
46,
47,
48,
49,
50,
51,
52,
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54,
55,
56,
57,
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59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
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79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
34,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
42,
43,
44,
44,
45,
45,
45,
46,
46,
47,
48,
49,
50,
50,
51,
53,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62,
63,
64,
65,
65
},
aid2 {
24,
26,
30,
32,
22,
78,
23,
79,
26,
39,
25,
80,
32,
40,
27,
91,
28,
92,
29,
93,
31,
94,
33,
100,
33,
48,
51,
41,
103,
43,
52,
105,
53,
62,
65,
63,
65,
37,
38,
43,
23,
24,
66,
25,
67,
31,
68,
26,
69,
70,
28,
29,
71,
30,
72,
32,
73,
33,
74,
76,
77,
75,
35,
36,
81,
82,
37,
83,
84,
38,
85,
86,
87,
88,
89,
90,
41,
42,
44,
46,
47,
49,
95,
55,
48,
96,
47,
49,
51,
52,
97,
98,
50,
99,
52,
53,
54,
54,
101,
56,
102,
57,
104,
58,
106,
59,
107,
60,
61,
62,
108,
64,
109,
63,
64,
110,
111,
112
},
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,
double,
single,
single,
single,
single,
double,
single,
single,
double,
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,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 3,
top 24,
bottom 23,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 4,
top 25,
bottom 22,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 1,
top 31,
bottom 22,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 23,
bottom 26,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 1,
top 25,
bottom 5,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 8,
top 28,
bottom 29,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 9,
top 30,
bottom 27,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 10,
top 32,
bottom 27,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 2,
top 28,
bottom 33,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 2,
top 7,
bottom 29,
below 75,
parity any,
type tetrahedral
},
planar {
left 55,
ltop 43,
lbottom 102,
right 56,
rtop 104,
rbottom 57,
parity opposite,
type planar
},
planar {
left 57,
ltop 56,
lbottom 106,
right 58,
rtop 107,
rbottom 59,
parity opposite,
type planar
}
},
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,
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59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112
},
conformers {
{
x {
{ 34333, 10, -4 },
{ 86892, 10, -4 },
{ 17013, 10, -4 },
{ 34333, 10, -4 },
{ 51654, 10, -4 },
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{ 78174, 10, -4 },
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{ 23426, 10, -4 },
{ 25673, 10, -4 },
{ 34333, 10, -4 },
{ 25673, 10, -4 },
{ 42994, 10, -4 },
{ 42994, 10, -4 },
{ 6961, 10, -3 },
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{ 84048, 10, -4 },
{ 70018, 10, -4 },
{ 84048, 10, -4 },
{ 112615, 10, -4 },
{ 112615, 10, -4 }
},
y {
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{ 31, 10, -2 },
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{ 192923, 10, -4 },
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{ 131, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
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{ 123584, 10, -4 },
{ 133517, 10, -4 },
{ 331, 10, -2 },
{ 118551, 10, -4 },
{ 138484, 10, -4 },
{ 182923, 10, -4 },
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{ 177923, 10, -4 },
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{ 431, 10, -2 },
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{ 481, 10, -2 },
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{ 631, 10, -2 },
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{ 581, 10, -2 },
{ 881, 10, -2 },
{ 581, 10, -2 },
{ 931, 10, -2 },
{ 731, 10, -2 },
{ 103515, 10, -4 },
{ 881, 10, -2 },
{ 781, 10, -2 },
{ 192923, 10, -4 },
{ 197923, 10, -4 },
{ 192923, 10, -4 },
{ 197923, 10, -4 },
{ 192923, 10, -4 },
{ 197923, 10, -4 },
{ 182923, 10, -4 },
{ 192923, 10, -4 },
{ 182923, 10, -4 },
{ 177923, 10, -4 },
{ 187923, 10, -4 },
{ 119, 10, -2 },
{ 1, 10, 0 },
{ 343, 10, -2 },
{ 119, 10, -2 },
{ 343, 10, -2 },
{ 139784, 10, -4 },
{ 14163, 10, -3 },
{ 126705, 10, -4 },
{ 130397, 10, -4 },
{ 115472, 10, -4 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 69, 10, -2 },
{ 0, 10, 0 },
{ 162, 10, -2 },
{ 184, 10, -1 },
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{ 191847, 10, -4 },
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{ 202673, 10, -4 },
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{ 177097, 10, -4 },
{ 184, 10, -1 },
{ 144818, 10, -4 },
{ 151671, 10, -4 },
{ 121738, 10, -4 },
{ 312, 10, -2 },
{ 45, 10, -1 },
{ 90007, 10, -4 },
{ 114993, 10, -4 },
{ 612, 10, -2 },
{ 612, 10, -2 },
{ 13653, 10, -3 },
{ 75, 10, -1 },
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{ 462, 10, -2 },
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{ 204123, 10, -4 },
{ 204123, 10, -4 },
{ 179823, 10, -4 },
{ 171723, 10, -4 },
{ 183776, 10, -4 },
{ 192071, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
22,
23,
24,
25,
26,
27,
28,
29,
30,
32,
39,
39,
40,
40,
41,
42,
44,
45,
45,
46,
48,
50,
50,
51,
53,
59,
59,
60,
61,
62,
63
},
aid2 {
48,
51,
3,
4,
31,
6,
5,
8,
9,
10,
33,
7,
41,
42,
44,
46,
47,
49,
48,
47,
49,
52,
50,
52,
53,
54,
54,
60,
61,
62,
64,
63,
64
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 148, 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 "2021.05.07"
},
value ival 20
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 10
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 10
},
{
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 "2021.05.07"
},
value binary '00000371F07E3E000000000000000000000000000001200000003C68
D1020000000048815000001E00000800000C14F19807300E830006008802A1D218028208002420
000888014E88C81D373686B51EA67963A5E6158FB987DAECBCCE20000108000840004000021000
108000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-
dien-1-one;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-[3-hydroxy-4-[(2R,3S,
4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-4
-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta
-2,4-dienone;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[3-hydroxy-4-[[(2R
,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-4-oxo-1-
benzopyran-7-yl]oxy]-2-oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin
-1-ylpenta-2,4-dien-1-one;(2S,3R,4S,5R)-3,4,5-trih
ydroxy-6-[5-hydroxy-2-[3-hydroxy-4-[(2R,3S,4R,5R,6
S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-
7-yl]oxyoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4
-dien-1-one;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-[3-hydroxy-4-[(2R,3S
,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen
-7-yl]oxyoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,
4-dien-1-one;(2S,3R,4S,5R)-6-[2-[4-[(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-t
ris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-phenyl]-5-oxidanyl-4-oxidanylidene-chrom
en-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-di
en-1-one;(2S,3R,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-[3-hydroxy-4-[(2R,3S,4R
,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-4-keto-ch
romen-7-yl]oxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H28O17.C17H19NO3/c28-7-16-18(32)19(33)22(36)27
(43-16)42-13-2-1-8(3-10(13)29)14-6-12(31)17-11(30)4-9(5-15(17)41-14)40-26-23(3
7)20(34)21(35)24(44-26)25(38)39;19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(1
2-14)21-13-20-15/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39);2-3,6-9,12H,1,4-5,10
-11,13H2/b;6-2+,7-3+/t16-,18-,19+,20-,21+,22-,23+,24-,26?,27-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FKCRUQYODLLGFH-OPYKAOECSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "909.26914289"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H47NO20"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "909.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3.C1=CC(=C(C=C1C2=CC
(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3.C1=CC(=C(C=C1C2
=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)O)O)O[C@@H]
5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 321, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "909.26914289"
}
},
count {
heavy-atom 65,
atom-chiral 10,
atom-chiral-def 9,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}