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tetrahedral {
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tetrahedral {
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top 72,
bottom 70,
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below 247,
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top 119,
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top 117,
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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below 307,
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tetrahedral {
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below 311,
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tetrahedral {
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below 312,
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tetrahedral {
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below 316,
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tetrahedral {
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top 135,
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below 329,
parity clockwise,
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tetrahedral {
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top 143,
bottom 136,
below 330,
parity counterclockwise,
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tetrahedral {
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top 145,
bottom 143,
below 331,
parity counterclockwise,
type tetrahedral
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tetrahedral {
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top 142,
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below 332,
parity counterclockwise,
type tetrahedral
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tetrahedral {
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top 146,
bottom 150,
below 333,
parity clockwise,
type tetrahedral
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tetrahedral {
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top 148,
bottom 144,
below 337,
parity counterclockwise,
type tetrahedral
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tetrahedral {
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top 138,
bottom 156,
below 339,
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type tetrahedral
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tetrahedral {
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below 338,
parity counterclockwise,
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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top 152,
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below 345,
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tetrahedral {
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top 157,
bottom 151,
below 349,
parity counterclockwise,
type tetrahedral
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tetrahedral {
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top 155,
bottom 159,
below 350,
parity clockwise,
type tetrahedral
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tetrahedral {
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above 35,
top 162,
bottom 159,
below 353,
parity counterclockwise,
type tetrahedral
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tetrahedral {
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top 158,
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below 354,
parity counterclockwise,
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tetrahedral {
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parity counterclockwise,
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tetrahedral {
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tetrahedral {
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below 373,
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tetrahedral {
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top 178,
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parity counterclockwise,
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tetrahedral {
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below 393,
parity counterclockwise,
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parity clockwise,
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right 122,
rtop 123,
rbottom 300,
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type planar
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planar {
left 121,
ltop 115,
lbottom 294,
right 126,
rtop 305,
rbottom 131,
parity opposite,
type planar
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planar {
left 132,
ltop 124,
lbottom 137,
right 138,
rtop 325,
rbottom 147,
parity opposite,
type planar
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planar {
left 168,
ltop 164,
lbottom 379,
right 172,
rtop 175,
rbottom 385,
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planar {
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rbottom 387,
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type planar
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planar {
left 175,
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type planar
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planar {
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parity opposite,
type planar
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style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
58,
59,
60,
62,
67,
81,
82,
83,
85,
86,
87,
88,
89,
90,
93,
94,
95,
96,
97,
99,
103,
104,
105,
106,
107,
108,
110,
111,
112,
113,
114,
115,
120,
123,
124,
125,
127,
128,
129,
131,
133,
135,
140,
141,
142,
143,
144,
146,
147,
148,
149,
151,
152,
153,
155,
157,
158,
159,
161,
164,
165,
176,
178,
180
},
aid2 {
66,
65,
64,
68,
72,
3,
4,
7,
84,
9,
236,
10,
237,
98,
11,
101,
12,
13,
15,
17,
100,
261,
18,
19,
20,
21,
116,
22,
117,
23,
24,
119,
26,
122,
27,
28,
130,
29,
30,
31,
139,
33,
34,
36,
331,
37,
150,
38,
40,
39,
41,
154,
42,
43,
44,
45,
162,
46,
166,
47,
48,
50,
51,
52
}
}
}
}
}
},
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 { 525, 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 55
},
{
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 45
},
{
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 80
},
{
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 '00000371F07F3E000000000000000000000000000001224480002448
91224489000000000000001E00100800000D54E18006020802C006008802215650028000002002
000808814800481B141200A10027500007D6009FB0C3F8FCFE4E00000000000000000000000000
000000000000000000'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 "(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R
,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-
[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,1
8R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S
)-5-(aminomethyl)-3-hydroxy-tetrahydrofuran-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1
]octan-3-yl]-3,4-dihydroxy-pent-1-enyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]
-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylene-henicosa-3,5,12-trienyl
]-3,4,5-trihydroxy-tetrahydropyran-2-yl]-2,3-dihydroxy-butyl]-4,5-dihydroxy-te
trahydropyran-2-yl]-2,6,9,10-tetrahydroxy-3-methyl-dec-4-enyl]-3,4,5,6-tetrahy
droxy-tetrahydropyran-2-yl]-8-hydroxy-nonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2
.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyl-dodecyl]-3,4,5-trihydroxy-tetr
ahydropyran-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxo-p
rop-1-enyl]-3,7-dimethyl-dec-6-enamide"
},
{
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 "(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R
,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-
[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,1
8R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S
)-5-(aminomethyl)-3-hydroxy-2-oxolanyl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-y
l]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxy-2-oxanyl]-2,8,9,10,17,18,19-hept
ahydroxy-20-methyl-14-methyleneheneicosa-3,5,12-trienyl]-3,4,5-trihydroxy-2-ox
anyl]-2,3-dihydroxybutyl]-4,5-dihydroxy-2-oxanyl]-2,6,9,10-tetrahydroxy-3-meth
yldec-4-enyl]-3,4,5,6-tetrahydroxy-2-oxanyl]-8-hydroxynonyl]-1,3-dimethyl-6,8-
dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-
trihydroxy-2-oxanyl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-ox
oprop-1-enyl]-3,7-dimethyl-6-decenamide"
},
{
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 "(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R
,3S,4S,5R,11S)-12-[(1R,3S,5S<
/I>,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6
S)-6-[(E,2S,3S,6S,9R,10R)-10-[(2
S,4R,5S,6R)-6-[(2R,3R)-4-[(2R
,3S,4R,5R,6S)-6-[(2S,3Z,5E,8<
I>R,9S,10R,12Z,17S,18R,19R,20
R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3<
I>R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R
I>,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxab
icyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-
2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl
]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9
,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxyn
onyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-1
1-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide"
},
{
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 "(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R
,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-
[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,1
8R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S
)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-y
l]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-hept
ahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan
-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-met
hyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8
-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5
-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-o
xoprop-1-enyl]-3,7-dimethyldec-6-enamide"
},
{
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 "(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R
,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-
[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,1
8R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S
)-5-(aminomethyl)-3-oxidanyl-oxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3
-yl]-3,4-bis(oxidanyl)pent-1-enyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-20-methyl-14
-methylidene-2,8,9,10,17,18,19-heptakis(oxidanyl)henicosa-3,5,12-trienyl]-3,4,
5-tris(oxidanyl)oxan-2-yl]-2,3-bis(oxidanyl)butyl]-4,5-bis(oxidanyl)oxan-2-yl]
-3-methyl-2,6,9,10-tetrakis(oxidanyl)dec-4-enyl]-3,4,5,6-tetrakis(oxidanyl)oxa
n-2-yl]-8-oxidanyl-nonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-11-m
ethyl-1,2,3,4,5-pentakis(oxidanyl)dodecyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-3,7-
dimethyl-2,5,8,9-tetrakis(oxidanyl)-N-[(E)-3-oxidanylidene-3-(3-oxidanylpropyl
amino)prop-1-enyl]dec-6-enamide"
},
{
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 "(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R
,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-
[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z)-14-[
(3S,4R,5R,6R)-7-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5
S)-5-(aminomethyl)-3-hydroxy-tetrahydrofuran-2-yl]ethyl]-2,6-dioxabicyclo[3.2.
1]octan-3-yl]-3,4-dihydroxy-pent-1-enyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl
]-3,4,5-trihydroxy-6-methyl-heptyl]-2,8,9,10-tetrahydroxy-pentadeca-3,5,12,14-
tetraenyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]-2,3-dihydroxy-butyl]-4,5-dih
ydroxy-tetrahydropyran-2-yl]-2,6,9,10-tetrahydroxy-3-methyl-dec-4-enyl]-3,4,5,
6-tetrahydroxy-tetrahydropyran-2-yl]-8-hydroxy-nonyl]-1,3-dimethyl-6,8-dioxabi
cyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyl-dodecyl]-3,4,5-trihyd
roxy-tetrahydropyran-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino
)-3-keto-prop-1-enyl]-3,7-dimethyl-dec-6-enamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)
68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-5
3-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(
155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84
(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-3
0-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10
-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79
(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56
-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-4
1-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-1
50,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-6
1,130H2,2-8H3,(H,131,151)(H,132,175)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39
+,66-45+/t63-,64-,65-,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+,10
0+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,
117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CWODDUGJZSCNGB-HQNRRURTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -66, 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 "2679.4829484"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C129H223N3O54"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "2680.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC2(C(OC(C1)(O2)CCCCCCCC(CC3C(C(C(C(O3)(CC(C(C)C=CC(CCC
(C(C4CC(C(C(O4)CC(C(CC5C(C(C(C(O5)CC(C=CC=CCC(C(C(CC=CC(=C)CCC(C(C(C(C)CC6C(C(
C(C(O6)C=CC(C(CC7CC8CC(O7)C(O8)CCC9C(CC(O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)
O)O)O)O)O)O)O)O)O)O)O)O)O)CC(C)CCCCCC(C(C(C(C(C1C(C(C(C(O1)CC(C(C(=CC(CC(C)C(C
(=O)NC=CC(=O)NCCCO)O)O)C)O)O)O)O)O)O)O)O)O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H](C[C@@H]3[C
@@H]([C@H]([C@H]([C@@](O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]([C@H]([C@@H]4C[
C@H]([C@@H]([C@H](O4)C[C@H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C[C@@H
](/C=C\C=C\C[C@H]([C@@H]([C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([C@H](C)C[C@@
H]6[C@@H]([C@H]([C@@H]([C@H](O6)/C=C\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[C@H](O7)[C
@H](O8)CC[C@@H]9[C@@H](C[C@H](O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)
O)O)O)O)O)O)O)O)C[C@@H](C)CCCCC[C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1[C@H]([
C@@H]([C@H]([C@H](O1)C[C@@H]([C@@H](/C(=C/[C@@H](C[C@@H](C)[C@@H](C(=O)N/C=C/C
(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O)C"
},
{
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 { 103, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "2678.4795936"
}
},
count {
heavy-atom 186,
atom-chiral 64,
atom-chiral-def 64,
atom-chiral-undef 0,
bond-chiral 7,
bond-chiral-def 7,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}